Rajeev Ahuja

Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes

Mao, Yidan; Li, Bingyu; Ma, Shuailing; Cui, Siwen et al.

Ingår i Chinese Chemical Letters, 2026

• DOI för Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes
• Ladda ner fulltext (pdf) av Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes

Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂

Pooja, undefined; Yadav, Sarita; Pawar, Ravinder; Ahuja, Rajeev

Ingår i RSC Applied Interfaces, s. 721-736, 2026

• DOI för Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂
• Ladda ner fulltext (pdf) av Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂

Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation

Parimita Mohanty, Prajna; Mir, Showkat H.; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i Chemistry of Materials, s. 1706-1714, 2026

• DOI för Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation

Direct Processing of Biomass Using High-Power Blue Laser

Devara, Jayant Singh; Dadhich, Bhavesh Kumar; Panda, Biswajit; Yadav, Priya et al.

Ingår i ADVANCED SUSTAINABLE SYSTEMS, 2026

• DOI för Direct Processing of Biomass Using High-Power Blue Laser

Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters

Mohanty, Prajna Parimita; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i ACS Applied Materials and Interfaces, s. 14408-14417, 2026

• DOI för Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters

Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes

Mao, Yidan; Li, Bingyu; Ma, Shuailing; Cui, Siwen et al.

Ingår i Chinese Chemical Letters, 2026

• DOI för Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes
• Ladda ner fulltext (pdf) av Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes

Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂

Pooja, undefined; Yadav, Sarita; Pawar, Ravinder; Ahuja, Rajeev

Ingår i RSC Applied Interfaces, s. 721-736, 2026

• DOI för Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂
• Ladda ner fulltext (pdf) av Electrocatalytic oxidation of methanol: role of thorium (Th) doping in MoSe₂

Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation

Parimita Mohanty, Prajna; Mir, Showkat H.; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i Chemistry of Materials, s. 1706-1714, 2026

• DOI för Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation

Direct Processing of Biomass Using High-Power Blue Laser

Devara, Jayant Singh; Dadhich, Bhavesh Kumar; Panda, Biswajit; Yadav, Priya et al.

Ingår i ADVANCED SUSTAINABLE SYSTEMS, 2026

• DOI för Direct Processing of Biomass Using High-Power Blue Laser

Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters

Mohanty, Prajna Parimita; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i ACS Applied Materials and Interfaces, s. 14408-14417, 2026

• DOI för Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters

Enhancing carrier lifetime in SrTiO₃ via metallic doping: insights from first-principles calculations and non-adiabatic molecular dynamics

Gong, Zelong; Qian, Zhao; Ahuja, Rajeev

Ingår i Journal of Materials Chemistry A, s. 5295-5302, 2026

• DOI för Enhancing carrier lifetime in SrTiO₃ via metallic doping: insights from first-principles calculations and non-adiabatic molecular dynamics

Decoupling conductivity and desolvation via tuned solvation-sheath interactions for subzero lithium-ion batteries

Kong, Yixiao; Gong, Zelong; Zang, Xufeng; Yu, Danning et al.

Ingår i Materials Today, 2026

• DOI för Decoupling conductivity and desolvation via tuned solvation-sheath interactions for subzero lithium-ion batteries

Enhanced electron-phonon coupling due to layered-perovskites octahedral tilting in hole doped cuprate superconductor

Isha, undefined; Singh, Deobrat; Kunwar, Hemant Singh; Karmakar, Suman et al.

Ingår i Journal of Physics, 2026

• DOI för Enhanced electron-phonon coupling due to layered-perovskites octahedral tilting in hole doped cuprate superconductor

Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights

Atika, undefined; Zhang, Zihan; Leifer, Klaus; Hilborn, Jöns et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 903-911, 2026

• DOI för Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights
• Ladda ner fulltext (pdf) av Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights

Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing

Zhang, Zihan; Ahuja, Rajeev; Luo, Wei

Ingår i Advanced Theory and Simulations, 2026

• DOI för Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing
• Ladda ner fulltext (pdf) av Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing

Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion

Zeng, Pan; Zhou, Wanhai; Su, Bin; Hu, Yinqi et al.

Ingår i ESCIENCE, 2026

• DOI för Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion
• Ladda ner fulltext (pdf) av Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion

Boosted hydrogen production via selective electrooxidation of H2S to thiosulfate

Garg, Kalpana; Kaur, Sukhjot; Kumar, Abhishek; Shukla, Vivekanand et al.

Ingår i Nano Energy, 2026

• DOI för Boosted hydrogen production via selective electrooxidation of H2S to thiosulfate

Breaking the Synergy between the Quasiparticle Band Gap and Exciton Binding Energy, Bright-Dark Exciton Transition, and Realization of the Excitonic Insulator State in Quantum Spin Hall Insulators

Sun, Dongyue; Xu, Yushuo; Qin, Liang-An; Dai, Ying et al.

Ingår i Nano Letters, s. 18117-18124, 2025

• DOI för Breaking the Synergy between the Quasiparticle Band Gap and Exciton Binding Energy, Bright-Dark Exciton Transition, and Realization of the Excitonic Insulator State in Quantum Spin Hall Insulators

Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen

Zhang, Zihan; Leifer, Klaus; Ahuja, Rajeev; Luo, Wei

Ingår i Nano Energy, 2025

• DOI för Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen
• Ladda ner fulltext (pdf) av Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen

Intrinsic ferroelastic valleytronics in 2D Pd₄X₃Te₃ (X = S, Se) materials: a new platform for ultrafast intervalley carrier dynamics

Lei, Chengan; Qian, Zhao; Ma, Yandong; Ahuja, Rajeev

Ingår i Materials Horizons, s. 6271-6282, 2025

• DOI för Intrinsic ferroelastic valleytronics in 2D Pd₄X₃Te₃ (X = S, Se) materials: a new platform for ultrafast intervalley carrier dynamics

Anion-Dipole Repulsions Improve Low-Temperature Performance of μ-Sn for Advanced Sodium-Ion Batteries

Lv, Hongyu; Yao, Qian; Zheng, Cheng; Sun, Yanan et al.

Ingår i Small, 2025

• DOI för Anion-Dipole Repulsions Improve Low-Temperature Performance of μ-Sn for Advanced Sodium-Ion Batteries

What Is the Role of a Magnetic Mo Antisite Defect on Carrier Relaxation and Spin Dynamics in 2-D MoS₂?

Lei, Chengan; Qian, Zhao; Ma, Yandong; Ahuja, Rajeev

Ingår i Nano Letters, s. 7378-7384, 2025

• DOI för What Is the Role of a Magnetic Mo Antisite Defect on Carrier Relaxation and Spin Dynamics in 2-D MoS₂?

Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 11017-11024, 2025

• DOI för Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide
• Ladda ner fulltext (pdf) av Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide

Topological and superconducting states in monolayer CrH2

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Journal of Physics, 2025

• DOI för Topological and superconducting states in monolayer CrH2
• Ladda ner fulltext (pdf) av Topological and superconducting states in monolayer CrH2

Designing a sensor based on a π-conjugated 6-membered boron ring and its properties

Zhang, Zihan; Ahuja, Rajeev; Luo, Wei

Ingår i Physical Review Materials, 2025

• DOI för Designing a sensor based on a π-conjugated 6-membered boron ring and its properties
• Ladda ner fulltext (pdf) av Designing a sensor based on a π-conjugated 6-membered boron ring and its properties

Adsorption characteristics of 2D Ti₂NO₂ towards neurotransmitters and amino acids molecules: A DFT study

Malik, Mohammad Awais; Qian, Zhao; Sajjad, Muhammad; Zhao, Yingjie et al.

Ingår i Computational and Theoretical Chemistry, 2025

• DOI för Adsorption characteristics of 2D Ti₂NO₂ towards neurotransmitters and amino acids molecules: A DFT study

Adsorption behaviors of DNA nucleobases molecules on 2D Ti2N based materials: A DFT study

Qarnain, Zul; Qian, Zhao; Shi, Feilong; Wang, Chen et al.

Ingår i Applied Surface Science, 2025

• DOI för Adsorption behaviors of DNA nucleobases molecules on 2D Ti2N based materials: A DFT study

Ethylbenzene adsorption on pristine, doped and vacancy-defective Ti₂C nanosheets: A DFT study

Qian, Zhao; Qi, Enlin; Zhao, Dan; Gong, Zelong et al.

Ingår i Progress in Natural Science, s. 385-395, 2025

• DOI för Ethylbenzene adsorption on pristine, doped and vacancy-defective Ti₂C nanosheets: A DFT study

Effect of electrolytes on electrical charge storage performance in a compost-based symmetric device

Kumar, Vijay; Yadav, Sandeep; Gupta, Suhaas; Choubey, Ravi Kant et al.

Ingår i Applied Physics A, 2025

• DOI för Effect of electrolytes on electrical charge storage performance in a compost-based symmetric device

Charge transfer and reaction coordinate construction based theoretical investigation of the eNRR and HER on cuboidal silver phosphate: a tale of two competing mechanisms

Mohanty, Prajna Parimita; Das, Tisita; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i Sustainable Energy & Fuels, s. 2333-2339, 2025

• DOI för Charge transfer and reaction coordinate construction based theoretical investigation of the eNRR and HER on cuboidal silver phosphate: a tale of two competing mechanisms

Study of faradic and non-faradic behaviour in a compost-based symmetric energy storage device

Poonam, undefined; Kumar, Vijay; Gupta, Suhaas; Choubey, Ravi Kant et al.

Ingår i Journal of the Indian Chemical Society, 2025

• DOI för Study of faradic and non-faradic behaviour in a compost-based symmetric energy storage device

Engineering of two-dimensional half-metallic CoAl2Se4 with intrinsic ferromagnetism and high Curie temperature

Lahraichi, Hanane; Kibbou, Moussa; Haman, Zakaryae; Bouhou, Samira et al.

Ingår i Computational materials science, 2025

• DOI för Engineering of two-dimensional half-metallic CoAl2Se4 with intrinsic ferromagnetism and high Curie temperature

Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT

Roondhe, Basant; Ahuja, Rajeev; Luo, Wei

Ingår i ACS Applied Bio Materials, s. 2015-2026, 2025

• DOI för Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT
• Ladda ner fulltext (pdf) av Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT

Response of ⁹⁰Sr precipitated into Sr₅(PO₄)₃OH and SrHPO₄ by Wet-Chemistry: New insights into the phase evolution during grain growth

Yin, Dongping; Zheng, Qiuyu; Tian, Qiang; Zhao, Xiaofeng et al.

Ingår i Journal of Alloys and Compounds, 2025

• DOI för Response of ⁹⁰Sr precipitated into Sr₅(PO₄)₃OH and SrHPO₄ by Wet-Chemistry: New insights into the phase evolution during grain growth

A robust modeling framework for predicting nanovoid structures and energetics in FCC metals

Kong, Xiang-Shan; Chen, Liang; Su, Tianli; Hou, Jie et al.

Ingår i Acta Materialia, 2025

• DOI för A robust modeling framework for predicting nanovoid structures and energetics in FCC metals

Boron phosphide nanotubes as anodes for Li batteries

Cardoso, Gunther L.; da Rocha, Vinicius N.; Ahuja, Rajeev; Piquini, Paulo C.

Ingår i COMPUTATIONAL CONDENSED MATTER, 2025

• DOI för Boron phosphide nanotubes as anodes for Li batteries

Design flexible LuH₃ monolayer as an efficient water-splitting photocatalyst across abroad light spectrum

Yang, Xiaoyong; Ahuja, Rajeev; Luo, Wei

Ingår i Nano Energy, 2025

• DOI för Design flexible LuH₃ monolayer as an efficient water-splitting photocatalyst across abroad light spectrum

Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers

Gupta, Neelam; Kumar, Shubham; Rani, Shivani; Kumari, Puja et al.

Ingår i Journal of Physics, 2025

• DOI för Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers

Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery

Sun, Qiqi; Gong, Zelong; Zhang, Tao; Li, Jiafeng et al.

Ingår i Nano-Micro Letters, 2025

• DOI för Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery
• Ladda ner fulltext (pdf) av Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery

Photo-assisted uranium extraction based on heterogeneous catalysts

Yu, Kaifu; Zhou, Li; Wu, Linzhen; Dong, Changxue et al.

Ingår i Science Bulletin, s. 3800-3805, 2024

• DOI för Photo-assisted uranium extraction based on heterogeneous catalysts
• Ladda ner fulltext (pdf) av Photo-assisted uranium extraction based on heterogeneous catalysts

The Merits of a Folded Graphene Nanodevice for Reliable DNA Sequencing

Kumawat, Rameshwar L.; Shukla, Vivekanand; Jena, Naresh K.; Ahuja, Rajeev et al.

Ingår i ACS Applied Electronic Materials, s. 5986-5996, 2024

• DOI för The Merits of a Folded Graphene Nanodevice for Reliable DNA Sequencing

Unleashing High Yield Urea Production by Pulse Electrodeposition of Bi/Cu via Co-reduction of N₂ and CO₂

Kaur, Sukhjot; Garg, Kalpana; Gupta, Divyani; Kafle, Alankar et al.

Ingår i ACS Energy Letters, s. 85-93, 2024

• DOI för Unleashing High Yield Urea Production by Pulse Electrodeposition of Bi/Cu via Co-reduction of N₂ and CO₂

Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis

Ahuja, Rajeev; Srivastava, Rajendra

Ingår i Nanoscale Advances, s. 3695-3698, 2024

• DOI för Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis
• Ladda ner fulltext (pdf) av Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis

Unveiling ultrafast carrier dynamics in photocatalytic 2-D heterostructures: insights from first-principles and nonadiabatic molecular dynamics

Gong, Zelong; Qian, Zhao; Gao, Jian; Yang, Kaixin et al.

Ingår i Journal of Materials Chemistry A, s. 26800-26808, 2024

• DOI för Unveiling ultrafast carrier dynamics in photocatalytic 2-D heterostructures: insights from first-principles and nonadiabatic molecular dynamics

Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Tatikondewar, Laxman; Chakraborty, Sudip; Ahuja, Rajeev; Kshirsagar, Anjali

Ingår i ACS Applied Energy Materials, s. 5071-5080, 2024

• DOI för Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Unveiling the photocatalytic characteristics of Tl₂S₂ and Janus XTlS₂ (X = Al, Ga, In) through first-principles analysis: Role of alternative atomic

Chafai, A.; Bouhou, S.; Essaoudi, I.; Ahuja, Rajeev et al.

Ingår i International journal of hydrogen energy, s. 548-561, 2024

• DOI för Unveiling the photocatalytic characteristics of Tl₂S₂ and Janus XTlS₂ (X = Al, Ga, In) through first-principles analysis: Role of alternative atomic

Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca²⁺/Mg²⁺) Batteries with Rapid Diffusion Mobility

Jadav, Rahulkumar P.; Singh, Deobrat; Ahuja, Rajeev; Sonvane, Yogesh

Ingår i The Journal of Physical Chemistry C, s. 13539-13549, 2024

• DOI för Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca²⁺/Mg²⁺) Batteries with Rapid Diffusion Mobility

Strong electron-phonon coupling and predicted high superconducting transition temperature of MXenes revealed in 2H-Mo₂N under biaxial stress

Kotmool, Komsilp; Tsuppayakorn-aek, Prutthipong; Bovornratanaraks, Thiti; Kaewmaraya, Thanayut et al.

Ingår i Physica. B, Condensed matter, 2024

• DOI för Strong electron-phonon coupling and predicted high superconducting transition temperature of MXenes revealed in 2H-Mo₂N under biaxial stress

Stability, thermodynamic, electronic, and thermoelectric properties of triclinic Cu₂Se structure

Kotmool, Komsilp; Khammuang, Satchakorn; Rudradawong, Chalermpol; Thatsami, Niphat et al.

Ingår i Ceramics International, s. 19060-19066, 2024

• DOI för Stability, thermodynamic, electronic, and thermoelectric properties of triclinic Cu₂Se structure

Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study

Kagdada, Hardik L.; Roondhe, Basant; Roondhe, Vaishali; Dabhi, Shweta D. et al.

Ingår i Advanced Energy & Sustainability Research, 2024

• DOI för Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study
• Ladda ner fulltext (pdf) av Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study

Enhancement of superconductivity in Zr₂S₂C arising from phonon softening on transition from bulk to monolayer

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Journal of Physics, 2024

• DOI för Enhancement of superconductivity in Zr₂S₂C arising from phonon softening on transition from bulk to monolayer

Novel hard and unusual superconducting monoclinic phase of FeB₂C₂: An ab initio evolutionary study

Kotmool, Komsilp; Pinsook, Udomsilp; Luo, Wei; Ahuja, Rajeev et al.

Ingår i Journal of Applied Physics, 2024

• DOI för Novel hard and unusual superconducting monoclinic phase of FeB₂C₂: An ab initio evolutionary study
• Ladda ner fulltext (pdf) av Novel hard and unusual superconducting monoclinic phase of FeB₂C₂: An ab initio evolutionary study

Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination

Roondhe, Basant; Ahuja, Rajeev; Luo, Wei

Ingår i Applied Surface Science, 2024

• DOI för Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination
• Ladda ner fulltext (pdf) av Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination

Design of 2D half-metallic CoAl₂S₄ with robust ferromagnetism and high Curie temperature

Lahraichi, Hanane; Kibbou, Moussa; Haman, Zakaryae; Bouhou, Samira et al.

Ingår i Journal of Magnetism and Magnetic Materials, 2024

• DOI för Design of 2D half-metallic CoAl₂S₄ with robust ferromagnetism and high Curie temperature

Controllable dual-polarization valley physics in the strain-engineered 2D monolayer of VC₂N₄

Lei, Chengan; Cao, Shiyu; Gong, Zelong; Li, Xinru et al.

Ingår i Journal of Materials Chemistry C, s. 2156-2164, 2024

• DOI för Controllable dual-polarization valley physics in the strain-engineered 2D monolayer of VC₂N₄

Purely ionically bonded cation paving the way to ultralow thermal conductivity and large thermoelectric figure of merit in Ruddlesden-Popper perovskite Cs₂SnI₂Br₂

Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

Ingår i Journal of Physics, 2024

• DOI för Purely ionically bonded cation paving the way to ultralow thermal conductivity and large thermoelectric figure of merit in Ruddlesden-Popper perovskite Cs₂SnI₂Br₂
• Ladda ner fulltext (pdf) av Purely ionically bonded cation paving the way to ultralow thermal conductivity and large thermoelectric figure of merit in Ruddlesden-Popper perovskite Cs₂SnI₂Br₂

Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping

Sahoo, Shubham; Kumari, P.; Som, Narayan N.; Kar, S. et al.

Ingår i Scientific Reports, 2024

• DOI för Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping
• Ladda ner fulltext (pdf) av Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping

Van Hove singularity driven enhancement of superconductivity in two-dimensional tungsten monofluoride (WF)

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Journal of Physics, 2024

• DOI för Van Hove singularity driven enhancement of superconductivity in two-dimensional tungsten monofluoride (WF)

Improving nitric oxide reduction reaction through surface doping on superstructures

Zhang, Baokun; Dai, Ying; Qian, Zhao; Ahuja, Rajeev et al.

Ingår i Nano Energy, 2024

• DOI för Improving nitric oxide reduction reaction through surface doping on superstructures

Detection of type-II diabetes using graphene-based biosensors

Roondhe, Basant; Saha, Sankhadip; Luo, Wei; Ahuja, Rajeev et al.

Ingår i Journal of Physics D, 2024

• DOI för Detection of type-II diabetes using graphene-based biosensors

Anisotropic properties of two-dimensional (2D) tin dihalide (SnX₂, X = Cl, Br, I) monolayer binary materials

Kumar, Vipin; Jeon, Hwajun; Kumar, Pushpendra; Trung, Le Gia et al.

Ingår i Journal of Physics, 2024

• DOI för Anisotropic properties of two-dimensional (2D) tin dihalide (SnX₂, X = Cl, Br, I) monolayer binary materials

Advancing photovoltaics and optoelectronics: Exploring the superior performance of lead-free halide perovskites

Kibbou, Moussa; Haman, Zakaryae; Lahbi, Zakaria; Ouabida, Elhoussaine et al.

Ingår i Optical materials (Amsterdam), 2024

• DOI för Advancing photovoltaics and optoelectronics: Exploring the superior performance of lead-free halide perovskites

Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries

Khossossi, Nabil; Singh, Deobrat; Essaoudi, Ismail; Ahuja, Rajeev et al.

Ingår i Chemical Engineering Journal, 2024

• DOI för Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
• Ladda ner fulltext (pdf) av Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries

Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon Nanomaterials

Alantev, K. V.; Babailova, D. V.; Kaplun, M. V.; Anikina, E. V. et al.

Ingår i Bulletin of the Russian Academy of Sciences: Physics, s. 1667-1674, 2023

• DOI för Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon Nanomaterials

Pt Nanoparticles on Vertically Aligned Large-Area MoS2 Flakes for Selective H2 Sensing at Room Temperature

Wadhwa, Riya; Kumar, Ashok; Sarkar, Ranjini; Mohanty, Prajna Parimita et al.

Ingår i ACS Applied Nano Materials, s. 2527-2537, 2023

• DOI för Pt Nanoparticles on Vertically Aligned Large-Area MoS2 Flakes for Selective H2 Sensing at Room Temperature

Temperature stable dielectric properties of Mg2TiO4-MgTiO3-CaTiO3 ceramics over a wide temperature range

Hu, Qi; Teng, Yuancheng; Zhao, Xiaofeng; Arslanov, Temirlan et al.

Ingår i Ceramics International, s. 1997-2006, 2023

• DOI för Temperature stable dielectric properties of Mg2TiO4-MgTiO3-CaTiO3 ceramics over a wide temperature range

Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides

Haman, Zakaryae; Kibbou, Moussa; Khossossi, Nabil; Bahti, Soukaina et al.

Ingår i Journal of Physics, 2023

• DOI för Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
• Ladda ner fulltext (pdf) av Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides

Superconducting state of the van der Waals layered PdH2 structure at high pressure

Tsuppayakorn-aek, Prutthipong; Majumdar, Arnab; Ahuja, Rajeev; Bovornratanaraks, Thiti et al.

Ingår i International journal of hydrogen energy, s. 16769-16778, 2023

• DOI för Superconducting state of the van der Waals layered PdH2 structure at high pressure
• Ladda ner fulltext (pdf) av Superconducting state of the van der Waals layered PdH2 structure at high pressure

Pinning of graphene for conformal wrinkling over a soft corrugated substrate through prestretch-release process

Pandey, Mukesh; Parida, B. K.; Ranjan, M.; Ahuja, Rajeev et al.

Ingår i Applied Surface Science Advances, 2023

• DOI för Pinning of graphene for conformal wrinkling over a soft corrugated substrate through prestretch-release process
• Ladda ner fulltext (pdf) av Pinning of graphene for conformal wrinkling over a soft corrugated substrate through prestretch-release process

On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components

Roondhe, Vaishali; Roondhe, Basant; Saxena, Sumit; Ahuja, Rajeev et al.

Ingår i Heliyon, 2023

• DOI för On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components
• Ladda ner fulltext (pdf) av On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components

Homogeneous immobilization of simulated actinides in rhabdophane and comparison of its leaching stability with monazite

Zheng, Qiuyu; Zhao, Xiaofeng; Liu, Yang; Teng, Yuancheng et al.

Ingår i Progress in nuclear energy (New series), 2023

• DOI för Homogeneous immobilization of simulated actinides in rhabdophane and comparison of its leaching stability with monazite

First-principles calculations to investigate the dielectric and optical anisotropy in two-dimensional monolayer calcium and magnesium difluorides in the vacuum ultraviolet

Kumar, Vipin; Mishra, Rajneesh Kumar; Jeon, Hwajun; Kumar, Pushpendra et al.

Ingår i Journal of Physics and Chemistry of Solids, 2023

• DOI för First-principles calculations to investigate the dielectric and optical anisotropy in two-dimensional monolayer calcium and magnesium difluorides in the vacuum ultraviolet

Configuration stability and physical properties of new diamondene structure

Niu, Caoping; Zhao, Jing; Xia, Wenming; Chen, Guo et al.

Ingår i Materials Today Communications, 2023

• DOI för Configuration stability and physical properties of new diamondene structure

Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Sahoo, Mihir Ranjan; Ray, Avijeet; Ahuja, Rajeev; Singh, Nirpendra

Ingår i International journal of hydrogen energy, s. 10545-10554, 2023

• DOI för Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction

Yang, Xiaoyong; Ahuja, Rajeev; Luo, Wei

Ingår i Nano Energy, 2023

• DOI för Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction
• Ladda ner fulltext (pdf) av Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction

First-principles insights into the optical and electronic characteristics of barium intercalated AB-stacked bilayer graphene

Chafai, A.; Bouziani, I.; Bouhou, S.; Essaoudi, I. et al.

Ingår i The European Physical Journal Plus, 2023

• DOI för First-principles insights into the optical and electronic characteristics of barium intercalated AB-stacked bilayer graphene

Phonon-mediated superconductivity in Mg_1-xMo_xB₂ compounds: a crystal prediction via cluster expansion and particle-swarm optimization

Tsuppayakorn-aek, Prutthipong; Luo, Wei; Ahuja, Rajeev; Bovornratanaraks, Thiti

Ingår i Scientific Reports, 2023

• DOI för Phonon-mediated superconductivity in Mg_1-xMo_xB₂ compounds: a crystal prediction via cluster expansion and particle-swarm optimization
• Ladda ner fulltext (pdf) av Phonon-mediated superconductivity in Mg_1-xMo_xB₂ compounds: a crystal prediction via cluster expansion and particle-swarm optimization

3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application

Muhammad, Imran; Ahmed, Shehzad; Cao, Hao; Yao, Zhen et al.

Ingår i Materials Today Chemistry, 2023

• DOI för 3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application

Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate

Pandey, Mukesh; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Nanotechnology, 2023

• DOI för Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate
• Ladda ner fulltext (pdf) av Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate

Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response

Gupta, Shantanu; Panda, Pritam Kumar; Silveira, Daner A.; Ahuja, Rajeev et al.

Ingår i Cells, 2023

• DOI för Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response
• Ladda ner fulltext (pdf) av Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response

Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

Bovornratanaraks, Thipok; Ahuja, Rajeev; Luo, Wei; Tsuppayakorn-aek, Prutthipong

Ingår i Physica. B, Condensed matter, 2023

• DOI för Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells

Roondhe, Basant; Roondhe, Vaishali; Shukla, Alok; Shukla, Shobha et al.

Ingår i Advanced Electronic Materials, 2023

• DOI för Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells
• Ladda ner fulltext (pdf) av Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells

Incorporation of Th⁴⁺ and Sr²⁺ into Rhabdophane/Monazite by Wet Chemistry: Structure and Phase Stability

Zhao, Xiaofeng; Wang, Weipeng; Teng, Yuancheng; Li, Yuxiang et al.

Ingår i Inorganic Chemistry, s. 15605-15615, 2023

• DOI för Incorporation of Th⁴⁺ and Sr²⁺ into Rhabdophane/Monazite by Wet Chemistry: Structure and Phase Stability

Computational prediction of two-dimensional o-Al2N2 under applied strain for boosting the photocatalytic hydrogen evolution reaction performance

Bouziani, Ilyas; Essaoudi, Ismail; Ahuja, Rajeev; Ainane, Abdelmajid

Ingår i International journal of hydrogen energy, s. 35542-35551, 2023

• DOI för Computational prediction of two-dimensional o-Al2N2 under applied strain for boosting the photocatalytic hydrogen evolution reaction performance

Viscous fingering instabilities in spontaneously formed blisters of MoS₂ multilayers

Pandey, Mukesh; Ahuja, Rajeev; Kumar, Rakesh

Ingår i Nanoscale Advances, s. 6617-6625, 2023

• DOI för Viscous fingering instabilities in spontaneously formed blisters of MoS₂ multilayers
• Ladda ner fulltext (pdf) av Viscous fingering instabilities in spontaneously formed blisters of MoS₂ multilayers

Ultralow lattice thermal conductivity and thermoelectric performance of twisted Graphene/Boron Nitride heterostructure through strain engineering

Gupta, Neelam; Rani, Shivani; Kumari, Puja; Ahuja, Rajeev et al.

Ingår i Carbon, 2023

• DOI för Ultralow lattice thermal conductivity and thermoelectric performance of twisted Graphene/Boron Nitride heterostructure through strain engineering

Assessing the Suitability of a-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Shaikh, Gaushiya A.; Cornil, David; Dar, Manzoor Ahmad; Gupta, Sanjeev K. et al.

Ingår i Energy & Fuels, s. 15116-15126, 2023

• DOI för Assessing the Suitability of a-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries

Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure

Yang, Xiao-Yong; Ahuja, Rajeev; Luo, Wei

Ingår i Physics Letters A, 2023

• DOI för Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure
• Ladda ner fulltext (pdf) av Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure

Self-powered NH₃ synthesis by trifunctional Co₂B-based high power density Zn-air batteries

Gupta, Divyani; Kafle, Alankar; Mohanty, Prajna Parimita; Das, Tisita et al.

Ingår i Journal of Materials Chemistry A, s. 12223-12235, 2023

• DOI för Self-powered NH₃ synthesis by trifunctional Co₂B-based high power density Zn-air batteries

External electric field modulation of single-layer MoSe2 electronic and optical properties: A first-principles investigation

Chafai, A.; Behloul, M.; Essaoudi, I.; Ahuja, Rajeev et al.

Ingår i MICRO AND NANOSTRUCTURES, 2023

• DOI för External electric field modulation of single-layer MoSe2 electronic and optical properties: A first-principles investigation

Two-dimensional (2D) MT2 (M = Ba, Hf, Si, Sr and T = F, O) monolayers for possible electronic and optoelectronic applications

Kumar, Vipin; Jeon, Hwajun; Kumar, Pushpendra; Ahuja, Rajeev et al.

Ingår i Optical and quantum electronics, 2023

• DOI för Two-dimensional (2D) MT2 (M = Ba, Hf, Si, Sr and T = F, O) monolayers for possible electronic and optoelectronic applications

Unveiling and understanding the remarkable enhancement in the catalytic activity by the defect creation in UIO-66 during the catalytic transfer hydrodeoxygenation of vanillin with isopropanol

Kar, Ashish Kumar; Sarkar, Ranjini; Manal, Arjun K.; Kumar, Ravi et al.

Ingår i Applied Catalysis B, 2023

• DOI för Unveiling and understanding the remarkable enhancement in the catalytic activity by the defect creation in UIO-66 during the catalytic transfer hydrodeoxygenation of vanillin with isopropanol

Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.

Ingår i Scientific Reports, 2023

• DOI för Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra
• Ladda ner fulltext (pdf) av Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Janus Ga2SeTe and In2SeTe nanosheets: Excellent photocatalysts for hydrogen production under neutral pH

Bouziani, Ilyas; Essaoudi, Ismail; Ainane, Abdelmajid; Ahuja, Rajeev

Ingår i International journal of hydrogen energy, s. 16358-16369, 2023

• DOI för Janus Ga2SeTe and In2SeTe nanosheets: Excellent photocatalysts for hydrogen production under neutral pH

Eldfellite NaV(SO₄)₂ as a versatile cathode insertion host for Li-ion and Na-ion batteries

Singh, Shashwat; Singh, Deobrat; Ahuja, Rajeev; Fichtner, Maximilian et al.

Ingår i Journal of Materials Chemistry A, s. 3975-3986, 2023

• DOI för Eldfellite NaV(SO₄)₂ as a versatile cathode insertion host for Li-ion and Na-ion batteries

Efficient CO2 utilization and sustainable energy conversion via aqueous Zn-CO2 batteries

Kaur, Sukhjot; Kumar, Mukesh; Gupta, Divyani; Mohanty, Prajna Parimita et al.

Ingår i Nano Energy, 2023

• DOI för Efficient CO2 utilization and sustainable energy conversion via aqueous Zn-CO2 batteries

Response of Nd3+ and Sm3+ precipitating into rhabdophane and the leaching mechanism of associated monazite ceramics

Zhao, Xiaofeng; Teng, Yuancheng; Li, Yuxiang; Zheng, Xiayu et al.

Ingår i Journal of The American Ceramic Society, s. 1287-1298, 2023

• DOI för Response of Nd3+ and Sm3+ precipitating into rhabdophane and the leaching mechanism of associated monazite ceramics

Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer

Tsuppayakorn-aek, P.; Bovornratanaraks, T.; Ahuja, Rajeev; Luo, Wei et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 2227-2233, 2023

• DOI för Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer

First-principles calculations on superconductivity and H-diffusion kinetics in Mg-B-H phases under pressures

Sukmas, Wiwittawin; Tsuppayakorn-aek, Prutthipong; Pluengphon, Prayoonsak; Clark, Stewart J. et al.

Ingår i International journal of hydrogen energy, s. 4006-4015, 2023

• DOI för First-principles calculations on superconductivity and H-diffusion kinetics in Mg-B-H phases under pressures

Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study

da Rocha, V. N.; Cardoso, G. L.; Piquini, P. C.; Ahuja, Rajeev

Ingår i COMPUTATIONAL CONDENSED MATTER, 2023

• DOI för Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study

alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries

Cardoso, Gunther Luft; Piquini, Paulo Cesar; Vargas, Douglas Duarte; Baierle, Rogerio Jose et al.

Ingår i Materials Chemistry and Physics, 2023

• DOI för alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries

Computational insights into the superior efficiency of Cs₂AgGa(Cl,Br)₆ double halide perovskite solar cells

Kibbou, Moussa; Haman, Zakaryae; Khossossi, Nabil; Essaoudi, Ismail et al.

Ingår i Materials Chemistry and Physics, 2023

• DOI för Computational insights into the superior efficiency of Cs₂AgGa(Cl,Br)₆ double halide perovskite solar cells

Carbon-based monochalcogenides for efficient solar and heat energy harvesting

Bhojani, Amit K.; Kagdada, Hardik L.; Ahuja, Rajeev; Singh, Dheeraj K.

Ingår i Applied Surface Science, 2023

• DOI för Carbon-based monochalcogenides for efficient solar and heat energy harvesting

Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis

Gaurav, Kumar; SanthiBhushan, Boddepalli; Gutierrez, Gonzalo; Ahuja, Rajeev et al.

Ingår i Journal of Science, 2022

• DOI för Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis
• Ladda ner fulltext (pdf) av Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis

Electronic bandstructure modulation of MoX2/ZnO(X:S,Se) heterostructure by applying external electric field

Sharma, Neha Kapila; Sahoo, Sandhyarani; Sahu, Mousam Charan; Mallik, Sameer Kumar et al.

Ingår i Surfaces and Interfaces, 2022

• DOI för Electronic bandstructure modulation of MoX2/ZnO(X:S,Se) heterostructure by applying external electric field

Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)

Majumdar, Arnab; Ahuja, Rajeev

Ingår i Applied Materials Today, 2022

• DOI för Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)
• Ladda ner fulltext (pdf) av Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)

Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO

Ye, Mingliang; Teng, Yuancheng; Zhao, Xiaofeng; Wang, Shanlin et al.

Ingår i Journal of Alloys and Compounds, 2022

• DOI för Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO

Preparation and dielectric properties of La doped NBCCTO ceramics

Hu, Qi; Tang, Jiayuan; Teng, Yuancheng; Zhao, Xiaofeng et al.

Ingår i Journal of Electroceramics, s. 117-126, 2022

• DOI för Preparation and dielectric properties of La doped NBCCTO ceramics

Progress and challenges in layered two-dimensional hybrid perovskites

Mohanty, Prajna Parimita; Ahuja, Rajeev; Chakraborty, Sudip

Ingår i Nanotechnology, 2022

• DOI för Progress and challenges in layered two-dimensional hybrid perovskites

Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis

Panda, Pritam Kumar; Kumari, Puja; Patel, Paritosh; Samal, Shailesh Kumar et al.

Ingår i Green Chemistry, s. 1190-1210, 2022

• DOI för Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis
• Ladda ner fulltext (pdf) av Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis

Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts

Zhao, Shijing; Xu, Shishuai; Yao, Jinlei; Chen, Ning et al.

Ingår i Journal of Materials Chemistry A, s. 1569-1578, 2022

• DOI för Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts

Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces

Panda, Pritam Kumar; Singh, Deobrat; Kohler, Mateus H.; de Vargas, Douglas D. et al.

Ingår i Nanoscale Advances, s. 884-893, 2022

• DOI för Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces
• Ladda ner fulltext (pdf) av Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces

Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide

Kotmool, Komsilp; Kaewmaraya, Thanayut; Hussain, Tanveer; Ahuja, Rajeev et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 17862-17869, 2022

• DOI för Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide

Tuning the selective sensing properties of transition metal dichalcogenides (MoX2 X= Se, Te) toward sulfurrich gases

Panigrahi, P.; Pal, Y.; Raval, D.; Gupta, S. K. et al.

Ingår i Materials Today Chemistry, 2022

• DOI för Tuning the selective sensing properties of transition metal dichalcogenides (MoX2 X= Se, Te) toward sulfurrich gases

High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching

Kotmool, K.; Tsuppayakorn-aek, P.; Luo, Wei; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 14236-14244, 2022

• DOI för High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching

Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2

Jena, Anjan Kumar; Mallik, Sameer Kumar; Sahu, Mousam Charan; Sahoo, Sandhyarani et al.

Ingår i Scientific Reports, 2022

• DOI för Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2
• Ladda ner fulltext (pdf) av Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2

Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer

Raval, Dhara; Gupta, Sanjeev K.; Gajjar, P. N.; Ahuja, Rajeev

Ingår i Scientific Reports, 2022

• DOI för Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer
• Ladda ner fulltext (pdf) av Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer

Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm

Tsuppayakorn-aek, Prutthipong; Phaisangittisakul, Nakorn; Ahuja, Rajeev; Bovornratanaraks, Thiti

Ingår i Scientific Reports, 2022

• DOI för Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm
• Ladda ner fulltext (pdf) av Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm

Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells

Gupta, Shantanu; Panda, Pritam Kumar; Hashimoto, Ronaldo F.; Samal, Shailesh Kumar et al.

Ingår i Scientific Reports, 2022

• DOI för Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells
• Ladda ner fulltext (pdf) av Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells

Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

Ghosh, Anirudha; Singh, Deobrat; Aramaki, T.; Mu, Qingge et al.

Ingår i Physical Review B, 2022

• DOI för Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism

Liu, Hang; Zhao, Xiaofeng; Teng, Yuancheng; Li, Yuxiang et al.

Ingår i Journal of The American Ceramic Society, s. 4974-4985, 2022

• DOI för Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism

Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)

Zhao, Xiaofeng; Li, Yuxiang; Teng, Yuancheng; Liu, Hang et al.

Ingår i Journal of The American Ceramic Society, s. 553-563, 2022

• DOI för Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)

Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions

Samal, Shailesh Kumar; Panda, Pritam Kumar; Vikstrom, Max; Leander, Karin et al.

Ingår i Frontiers in Cardiovascular Medicine, 2022

• DOI för Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
• Ladda ner fulltext (pdf) av Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions

Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors

Sharma, Pratigya; Singh, Deobrat; Minakshi, Manickam; Quadsia, Saleha et al.

Ingår i ChemPlusChem, 2022

• DOI för Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors
• Ladda ner fulltext (pdf) av Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors

Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses

Panigrahi, Puspamitra; Pal, Yash; Panigrahi, Akshaya; Bae, Hyeonhu et al.

Ingår i Advanced Theory and Simulations, 2022

• DOI för Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses
• Ladda ner fulltext (pdf) av Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses

Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal-Organic Chemical Vapor Deposition

Mishra, Shashank; Jeanneau, Erwann; Tian, Liang; Nuta, Ioana et al.

Ingår i Crystal Growth & Design, s. 54-59, 2022

• DOI för Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal-Organic Chemical Vapor Deposition

Transition metal substituted MoS2/WS2 van der Waals heterostructure for realization of dilute magnetic semiconductors

Mallik, Sameer Kumar; Jena, Anjan Kumar; Sharma, Neha Kapila; Sahoo, Sandhyarani et al.

Ingår i Journal of Magnetism and Magnetic Materials, 2022

• DOI för Transition metal substituted MoS2/WS2 van der Waals heterostructure for realization of dilute magnetic semiconductors

TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement

Pluengphon, Prayoonsak; Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Inceesungvorn, Burapat et al.

Ingår i International journal of hydrogen energy, s. 18763-18771, 2022

• DOI för TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement

Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations

Allal, Adel; Halit, Mohamed; Saib, Salima; Luo, Wei et al.

Ingår i Materials Science in Semiconductor Processing, 2022

• DOI för Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations

2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications

Singh, Deobrat; Khossossi, Nabil; Luo, Wei; Ainane, Abdelmajid et al.

Ingår i Materials Today Advances, 2022

• DOI för 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
• Ladda ner fulltext (pdf) av 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications

Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i Materials Today Energy, 2022

• DOI för Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)
• Ladda ner fulltext (pdf) av Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)

Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes

Khossossi, Nabil; Singh, Deobrat; Luo, Wei; Ahuja, Rajeev

Ingår i Electrochimica Acta, 2022

• DOI för Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
• Ladda ner fulltext (pdf) av Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes

Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium

Alluri, Nagamalleswara Rao; Raj, Nirmal Prashanth Maria Joseph; Khandelwal, Gaurav; Panda, Pritam Kumar et al.

Ingår i Nano Energy, 2022

• DOI för Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium

Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries

Khossossi, Nabil; Luo, Wei; Haman, Zakaryae; Singh, Deobrat et al.

Ingår i Nano Energy, 2022

• DOI för Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries
• Ladda ner fulltext (pdf) av Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries

Roles of optical phonons and logarithmic profile of electron-phonon coupling integration in superconducting Sc0.5Y0.5H6 superhydride under pressures

Sukmas, Wiwittawin; Tsuppayakorn-aek, Prutthipong; Pinsook, Udomsilp; Ahuja, Rajeev et al.

Ingår i Journal of Alloys and Compounds, 2022

• DOI för Roles of optical phonons and logarithmic profile of electron-phonon coupling integration in superconducting Sc0.5Y0.5H6 superhydride under pressures

Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach

Tsuppayakorn-aek, Prutthipong; Bovornratanaraks, Thipok; Ahuja, Rajeev; Bovornratanaraks, Thiti et al.

Ingår i Computational materials science, 2022

• DOI för Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach

Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights

Phuc, Vo Trung; Thao, Pham Thi Bich; Ahuja, Rajeev; Tien, Nguyen Thanh

Ingår i Solid State Communications, 2022

• DOI för Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights

First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer

Mahida, H. R.; Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh et al.

Ingår i Superlattices and Microstructures, 2022

• DOI för First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
• Ladda ner fulltext (pdf) av First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer

Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite

Ye, Mingliang; Teng, Yuancheng; Zhao, Xiaofeng; Wang, Shanlin et al.

Ingår i Progress in nuclear energy (New series), 2022

• DOI för Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite

Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers

Bahti, Soukaina; Kibbou, Moussa; Khossossi, Nabil; Essaoudi, Ismail et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2022

• DOI för Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers

Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus

Panigrahi, Puspamitra; Sajjad, Muhammad; Singh, Deobrat; Hussain, Tanveer et al.

Ingår i Applied Surface Science, 2022

• DOI för Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus

Putative targeting by BX795 causes decrease in protein kinase C protein levels and inhibition of HSV1 infection

Suryawanshi, Rahul K.; Patil, Chandrashekhar D.; Wu, David; Panda, Pritam Kumar et al.

Ingår i Antiviral Research, 2022

• DOI för Putative targeting by BX795 causes decrease in protein kinase C protein levels and inhibition of HSV1 infection

Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting

Haman, Zakaryae; Khossossi, Nabil; Kibbou, Moussa; Bouziani, Ilyas et al.

Ingår i Applied Surface Science, 2022

• DOI för Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
• Ladda ner fulltext (pdf) av Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting

Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations: Implications for Saturn and Jupiter planets

Zidane, Mustapha; Salmani, El Mehdi; Majumdar, Arnab; Elmoulat, Meryem et al.

Ingår i Chemical Physics, 2022

• DOI för Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations: Implications for Saturn and Jupiter planets

Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries

Gond, Ritambhara; Singh, Shashwat; Zhao, Xiaofeng; Singh, Deobrat et al.

Ingår i ACS Applied Materials and Interfaces, s. 40761-40770, 2022

• DOI för Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries

Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life

Hussain, Iftikhar; Hussain, Tanveer; Ahmad, Muhammad; Ma, Xiaoxia et al.

Ingår i ACS Applied Materials and Interfaces, s. 8025-8035, 2022

• DOI för Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life

Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH₅

Tsuppayakorn-aek, Prutthipong; Pluengphon, Prayoonsak; Sukmas, Wiwittawin; Inceesungvorn, Burapat et al.

Ingår i International Journal of Energy Research, s. 24064-24073, 2022

• DOI för Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH₅

Determination and comparison of the electrical and thermal transport properties of BCC and FCC Fe-Ni based ternary alloys in the Earth's inner core

Zidane, Mustapha; Salmani, El Mehdi; Majumdar, Arnab; Syad, Badr Ait et al.

Ingår i Journal of Earth System Science, 2022

• DOI för Determination and comparison of the electrical and thermal transport properties of BCC and FCC Fe-Ni based ternary alloys in the Earth's inner core

Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

Rkhis, M.; Laasri, S.; Touhtouh, S.; Hlil, E. K. et al.

Ingår i International journal of hydrogen energy, s. 3022-3032, 2022

• DOI för Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer

Shaikh, Gaushiya A.; Cornil, David; Gupta, Sanjeev K.; Ahuja, Rajeev et al.

Ingår i Energy & Fuels, s. 7087-7095, 2022

• DOI för Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer

Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications

Singh, Deobrat; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 2300-2307, 2022

• DOI för Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications
• Ladda ner fulltext (pdf) av Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

Vargas, Douglas D.; Cardoso, Gunther Luft; Piquini, Paulo Cesar; Ahuja, Rajeev et al.

Ingår i ACS Applied Materials and Interfaces, s. 47262-47271, 2022

• DOI för 2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases

Panigrahi, Puspamitra; Panda, Pritam Kumar; Pal, Yash; Bae, Hyeonhu et al.

Ingår i ACS Applied Nano Materials, s. 2984-2993, 2022

• DOI för Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases

Superalkali functionalized two-dimensional haeckelite monolayers: A novel hydrogen storage architecture

Ian, Jason J.; Pal, Yash; Anees, P.; Bae, Hyeonhu et al.

Ingår i International journal of hydrogen energy, s. 33391-33402, 2022

• DOI för Superalkali functionalized two-dimensional haeckelite monolayers: A novel hydrogen storage architecture

High yield selective electrochemical conversion of N-2 to NH(3)via morphology controlled silver phosphate under ambient conditions

Gupta, Divyani; Kafle, Alankar; Kaur, Sukhjot; Mohanty, Prajna Parimita et al.

Ingår i Journal of Materials Chemistry A, s. 20616-20625, 2022

• DOI för High yield selective electrochemical conversion of N-2 to NH(3)via morphology controlled silver phosphate under ambient conditions

Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries

Deb, Jyotirmoy; Ahuja, Rajeev; Sarkar, Utpal

Ingår i ACS Applied Nano Materials, s. 10572-10582, 2022

• DOI för Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries

Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer

Gupta, Shantanu; Panda, Pritam Kumar; Luo, Wei; Hashimoto, Ronaldo F. et al.

Ingår i Scientific Reports, 2022

• DOI för Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer
• Ladda ner fulltext (pdf) av Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer

Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer

Khossossi, Nabil; Singh, Deobrat; Luo, Wei; Ahuja, Rajeev

Ingår i Energy Technology, 2022

• DOI för Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer
• Ladda ner fulltext (pdf) av Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer

Stability of and conduction in single-walled Si2BN nanotubes

Singh, Deobrat; Shukla, Vivekanand; Khossossi, Nabil; Hyldgaard, Per et al.

Ingår i Physical Review Materials, 2022

• DOI för Stability of and conduction in single-walled Si2BN nanotubes
• Ladda ner fulltext (pdf) av Stability of and conduction in single-walled Si2BN nanotubes

Stacked Si2BN monolayers as ultra-high-capacity anode material for divalent Mg-ion batteries

Panigrahi, Puspamitra; Desai, Manish; Ahuja, Rajeev; Hussain, Tanveer

Ingår i FlatChem, 2022

• DOI för Stacked Si2BN monolayers as ultra-high-capacity anode material for divalent Mg-ion batteries

Optoelectronic properties of 2D van der Waals heterostructure As/PtS2 by first-principles calculations

Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B. et al.

Ingår i Materials Today, s. 250-253, 2022

• DOI för Optoelectronic properties of 2D van der Waals heterostructure As/PtS2 by first-principles calculations

High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes

Anikina, Ekaterina; Naqvi, S. Rabab; Bae, Hyeonhu; Lee, Hoonkyung et al.

Ingår i International journal of hydrogen energy, s. 10654-10664, 2022

• DOI för High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes

Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Pluengphon, Prayoonsak; Inceesungvorn, Burapat et al.

Ingår i RSC Advances, s. 26808-26814, 2022

• DOI för Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion
• Ladda ner fulltext (pdf) av Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion

Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer

Deshpande, Swapnil; Deshpande, Mrinalini; Hussain, Tanveer; Ahuja, Rajeev

Ingår i New Journal of Chemistry, s. 2245-2258, 2022

• DOI för Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer

Probing the electronic, optical and transport properties of halide double perovskites Rb₂InSb(Cl,Br)₆ for solar cells and thermoelectric applications

Kibbou, Moussa; Haman, Zakaryae; Khossossi, Nabil; Singh, Deobrat et al.

Ingår i Journal of Solid State Chemistry, 2022

• DOI för Probing the electronic, optical and transport properties of halide double perovskites Rb₂InSb(Cl,Br)₆ for solar cells and thermoelectric applications

Tuning the electronic, magnetic, and sensing properties of a single atom embedded microporous C3N6 monolayer towards XO2 (X = C, N, S) gases

Deshpande, Swapnil; Deshpande, Mrinalini; Ahuja, Rajeev; Hussain, Tanveer

Ingår i New Journal of Chemistry, s. 13752-13765, 2022

• DOI för Tuning the electronic, magnetic, and sensing properties of a single atom embedded microporous C3N6 monolayer towards XO2 (X = C, N, S) gases

Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis

Nair, Akhil S.; Anoop, Anakuthil; Ahuja, Rajeev; Pathak, Biswarup

Ingår i Journal of Physical Chemistry A, s. 1345-1359, 2022

• DOI för Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis

Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

Tsuppayakorn-aek, Prutthipong; Zhang, Jianbo; Luo, Wei; Ding, Yang et al.

Ingår i Physica Status Solidi (B), 2021

• DOI för Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping

Shukla, Vivekanand; Kumawat, Rameshwar L.; Jena, Naresh K.; Pathak, Biswarup et al.

Ingår i ACS Applied Electronic Materials, s. 733-742, 2021

• DOI för Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping
• Ladda ner fulltext (pdf) av Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping

Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper

Jha, Ealisha; Panda, Pritam Kumar; Patel, Paritosh; Kumari, Puja et al.

Ingår i Nanomedicine, s. 307-322, 2021

• DOI för Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper

y Degradation of Alzheimer's Amyloid-beta by a Catalytically Inactive Insulin-Degrading Enzyme

Sahoo, Bikash R.; Panda, Pritam Kumar; Liang, Wenguang; Tang, Wei-Jen et al.

Ingår i Journal of Molecular Biology, 2021

• DOI för y Degradation of Alzheimer's Amyloid-beta by a Catalytically Inactive Insulin-Degrading Enzyme

Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6

Sun, Jitong; Panda, Pritam Kumar; Samal, Shailesh Kumar; Ahuja, Rajeev et al.

Ingår i ACR Open Rheumatology, s. 642-653, 2021

• DOI för Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6
• Ladda ner fulltext (pdf) av Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6

Reduction of the sintering temperature and dielectric loss of the CCTO ceramic by doping tellurite glass

Tang, Jiayuan; Teng, Yuancheng; Chen, Yuan; Zhao, Xiaofeng et al.

Ingår i Ceramics International, s. 10006-10012, 2021

• DOI för Reduction of the sintering temperature and dielectric loss of the CCTO ceramic by doping tellurite glass

Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO₂ Resistive Random Access Memory Device

Sahu, Mousam Charan; Mallik, Sameer Kumar; Sahoo, Sandhyarani; Gupta, Sanjeev K. et al.

Ingår i The Journal of Physical Chemistry Letters, s. 1876-1884, 2021

• DOI för Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO₂ Resistive Random Access Memory Device

Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer

Raval, Dhara; Babariya, Bindiya; Gupta, Sanjeev K.; Gajjar, P. N. et al.

Ingår i Journal of Materials Science, s. 3846-3860, 2021

• DOI för Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer

Coexisting commensurate and incommensurate charge ordered phases in CoO

Negi, Devendra; Singh, Deobrat; Ahuja, Rajeev; van Aken, Peter A.

Ingår i Scientific Reports, 2021

• DOI för Coexisting commensurate and incommensurate charge ordered phases in CoO
• Ladda ner fulltext (pdf) av Coexisting commensurate and incommensurate charge ordered phases in CoO

Drastic reduction of thermal conductivity in hexagonal AX (A = Ga, In & Tl, X = S, Se & Te) monolayers due to alternative atomic configuration

Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

Ingår i Nano Energy, 2021

• DOI för Drastic reduction of thermal conductivity in hexagonal AX (A = Ga, In & Tl, X = S, Se & Te) monolayers due to alternative atomic configuration

Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries

Murugesan, Chinnasamy; Panjalingam, Sathiya Priya; Lochab, Shubham; Rai, Rajeev Kumar et al.

Ingår i Nano Energy, 2021

• DOI för Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries

Diverse structural and electronic properties of pentagonal SiC2 nanoribbons: A first-principles study

Mi, Tran Yen; Khanh, Nguyen Duy; Ahuja, Rajeev; Tien, Nguyen Thanh

Ingår i Materials Today Communications, 2021

• DOI för Diverse structural and electronic properties of pentagonal SiC2 nanoribbons: A first-principles study

Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction

Verma, Suresh K.; Thirumurugan, A.; Panda, Pritam Kumar; Patel, P. et al.

Ingår i MATERIALS TODAY BIO, 2021

• DOI för Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction
• Ladda ner fulltext (pdf) av Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction

Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure

Tsuppayakorn-aek, Prutthipong; Phansuke, Piya; Kaewtubtim, Pungtip; Ahuja, Rajeev et al.

Ingår i Computational materials science, 2021

• DOI för Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure

Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure

Tsuppayakorn-aek, Prutthipong; Ektarawong, Annop; Jimlim, Pornmongkol; Kanchanavatee, Noravee et al.

Ingår i Computational materials science, 2021

• DOI för Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure

Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations

Yang, Xiao-Yong; Hussain, Tanveer; Wärnå, John; Xu, Zhitong et al.

Ingår i Computational materials science, 2021

• DOI för Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations

Charge transfer driven interaction of CH₄, CO₂ and NH₃ with TiS₂ monolayer: Influence of vacancy defect

Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Kawazoe, Yoshiyuki et al.

Ingår i Catalysis Today, s. 189-195, 2021

• DOI för Charge transfer driven interaction of CH₄, CO₂ and NH₃ with TiS₂ monolayer: Influence of vacancy defect

Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence

Singh, Deobrat; Khossossi, Nabil; Ainane, Abdelmajid; Ahuja, Rajeev

Ingår i Catalysis Today, s. 14-25, 2021

• DOI för Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence

H- and T-Li2O monolayers: Latest addition to 2D flatlands

Roondhe, Basant; Sanyal, Sankar P.; Jha, Prafulla K.; Ahuja, Rajeev et al.

Ingår i Applied Surface Science, 2021

• DOI för H- and T-Li2O monolayers: Latest addition to 2D flatlands

Dissociation of air pollutants on the uniform surface of pentagonal BeP2

Lakhani, Krupa; Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh et al.

Ingår i Applied Surface Science, 2021

• DOI för Dissociation of air pollutants on the uniform surface of pentagonal BeP2

Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications

Haman, Zakaryae; Khossossi, Nabil; Kibbou, Moussa; Bouziani, Ilyas et al.

Ingår i Applied Surface Science, 2021

• DOI för Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications

Application of germanene monolayers as efficient anchoring material to immobilize lithium polysulfides in Li-S batteries

Panigrahi, Puspamitra; Pal, Yash; Hussain, Tanveer; Ahuja, Rajeev

Ingår i Applied Surface Science, 2021

• DOI för Application of germanene monolayers as efficient anchoring material to immobilize lithium polysulfides in Li-S batteries

Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds

Panigrahi, Puspamitra; Jini, D.; Bae, Hyeonhu; Lee, Hoonkyung et al.

Ingår i Applied Surface Science, 2021

• DOI för Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds

Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H-2 and CH4

Panigrahi, Puspamitra; Acharya, Dilip; Selvi, Sheeba Rathina; Ahuja, Rajeev et al.

Ingår i International journal of hydrogen energy, s. 19988-19997, 2021

• DOI för Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H-2 and CH4

Selective decoration of nitrogenated holey graphene (C₂N) with titanium clusters for enhanced hydrogen storage application

Panigrahi, Puspamitra; Desai, Manish; Talari, Murali Krishna; Bae, Hyeonhu et al.

Ingår i International journal of hydrogen energy, s. 7371-7380, 2021

• DOI för Selective decoration of nitrogenated holey graphene (C₂N) with titanium clusters for enhanced hydrogen storage application

Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier

Luft Cardoso, Günther; Piquini, Paulo Cesar; Khossossi, Nabil; Ahuja, Rajeev

Ingår i International journal of hydrogen energy, s. 20586-20593, 2021

• DOI för Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier

Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries

Khossossi, Nabil; Banerjee, Amitava; Essaoudi, Ismail; Ainane, Abdelmajid et al.

Ingår i Journal of Power Sources, 2021

• DOI för Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries
• Ladda ner fulltext (pdf) av Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries

Novel green phosphorene as a superior chemical gas sensing material

Kaewmaraya, T.; Ngamwongwan, L.; Moontragoon, P.; Jarernboon, W. et al.

Ingår i Journal of Hazardous Materials, 2021

• DOI för Novel green phosphorene as a superior chemical gas sensing material

Enhanced overall water splitting under visible light of MoSSe vertical bar WSSe heterojunction by lateral interfacial engineering

Yang, Xiaoyong; Wärnå, John P.A.; Wang, Jing; Zhang, Ping et al.

Ingår i Journal of Catalysis, s. 18-31, 2021

• DOI för Enhanced overall water splitting under visible light of MoSSe vertical bar WSSe heterojunction by lateral interfacial engineering

Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation

Singh, Deobrat; Gupta, Sanjeev K.; Seriani, Nicola; Lukacevic, Igor et al.

Ingår i Sustainable Energy & Fuels, s. 564-574, 2021

• DOI för Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation
• Ladda ner fulltext (pdf) av Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation

Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection

Li, Hu; Duan, Tianbo; Sher, Omer; Han, Yuanyuan et al.

Ingår i RSC Advances, s. 35982-35987, 2021

• DOI för Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection
• Ladda ner fulltext (pdf) av Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection

Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties

Gallego-Parra, Samuel; Gomis, Oscar; Vilaplana, Rosario; Paula Cuenca-Gotor, Vanesa et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 23625-23642, 2021

• DOI för Pressure-induced order-disorder transitions in beta-In2S3: an experimental and theoretical study of structural and vibrational properties

Pressure-promoted highly-ordered Fe-doped-Ni2B for effective oxygen evolution reaction and overall water splitting

Tian, Ruifeng; Zhao, Shijing; Li, Junkai; Chen, Zhibin et al.

Ingår i Journal of Materials Chemistry A, s. 6469-6475, 2021

• DOI för Pressure-promoted highly-ordered Fe-doped-Ni2B for effective oxygen evolution reaction and overall water splitting

MXene binder stabilizes pseudocapacitance of conducting polymers

Boota, Muhammad; Jung, Euiyeon; Ahuja, Rajeev; Hussain, Tanveer

Ingår i Journal of Materials Chemistry A, s. 20356-20361, 2021

• DOI för MXene binder stabilizes pseudocapacitance of conducting polymers

Local electrocatalytic activity of PtRu supported on nitrogen-doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy

Gupta, Divyani; Chakraborty, Sudip; Amorim, Rodrigo G.; Ahuja, Rajeev et al.

Ingår i Journal of Materials Chemistry A, s. 21291-21301, 2021

• DOI för Local electrocatalytic activity of PtRu supported on nitrogen-doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy

Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles: proximal discrepancy in intrinsic atomic interactions at differential vicinage

Verma, Suresh K.; Panda, Pritam Kumar; Kumari, Puja; Patel, Paritosh et al.

Ingår i Green Chemistry, s. 3439-3458, 2021

• DOI för Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles: proximal discrepancy in intrinsic atomic interactions at differential vicinage

Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

Nair, Akhil S.; Anoop, Anakuthil; Ahuja, Rajeev; Pathak, Biswarup

Ingår i Journal of Computational Chemistry, s. 1944-1958, 2021

• DOI för Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications

Somaiya, Radha N.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K. et al.

Ingår i Catalysis Science & Technology, s. 4996-5013, 2021

• DOI för Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications

Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Vats, Nilesh; Negi, Devendra S.; Singh, Deobrat; Sigle, Wilfried et al.

Ingår i Small, 2021

• DOI för Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules
• Ladda ner fulltext (pdf) av Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M = Ti, Hf and Zr; X = S and Se) for photovoltaic and opto-electronic applications

Haman, Z.; Kibbou, M.; Bouziani, I; Benhouria, Y. et al.

Ingår i Physica. B, Condensed matter, 2021

• DOI för Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M = Ti, Hf and Zr; X = S and Se) for photovoltaic and opto-electronic applications

Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells: First principles computations

Bouziani, I.; Kibbou, M.; Haman, Z.; Khossossi, N. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2021

• DOI för Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells: First principles computations

Nitrogen-Containing Gas Sensing Properties of 2-D Ti₂N and Its Derivative Nanosheets: Electronic Structures Insight

Zhang, Hongni; Du, Wenzheng; Zhang, Jianjun; Ahuja, Rajeev et al.

Ingår i Nanomaterials, 2021

• DOI för Nitrogen-Containing Gas Sensing Properties of 2-D Ti₂N and Its Derivative Nanosheets: Electronic Structures Insight
• Ladda ner fulltext (pdf) av Nitrogen-Containing Gas Sensing Properties of 2-D Ti₂N and Its Derivative Nanosheets: Electronic Structures Insight

Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics

Kaur, Anumeet; Singh, Deobrat; Das, Arkaprava; Singh, Surinder et al.

Ingår i Journal of materials science. Materials in electronics, s. 24910-24929, 2021

• DOI för Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics

Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations

Bovornratanaraks, Thipok; Ahuja, Rajeev; Tsuppayakorn-aek, Prutthipong

Ingår i Materials Research Express, 2021

• DOI för Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations
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Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi-Electron Redox Organic Molecules Sandwiched between MXene Layers

Boota, Muhammad; Hussain, Tanveer; Yang, Long; Becuwe, Matthieu et al.

Ingår i Advanced Electronic Materials, 2021

• DOI för Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi-Electron Redox Organic Molecules Sandwiched between MXene Layers

Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations

Bouziani, I.; Haman, Z.; Kibbou, M.; Essaoudi, I. et al.

Ingår i Superlattices and Microstructures, 2021

• DOI för Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations

Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

Panigrahi, Puspamitra; Pal, Yash; Ahuja, Rajeev; Hussain, Tanveer

Ingår i Energy & Fuels, s. 12688-12699, 2021

• DOI för Exploring the Full Potential of Functional Si₂BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

From Monolayers to Nanotubes: Toward Catalytic Transition-Metal Dichalcogenides for Hydrogen Evolution Reaction

Cardoso, Gunther Luft; Piquini, Paulo Cesar; Ahuja, Rajeev

Ingår i Energy & Fuels, s. 6282-6288, 2021

• DOI för From Monolayers to Nanotubes: Toward Catalytic Transition-Metal Dichalcogenides for Hydrogen Evolution Reaction

Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries

Singh, Deobrat; Gupta, Sanjeev K.; Hussain, Tanveer; Sonvane, Yogesh et al.

Ingår i Energy & Fuels, s. 9001-9009, 2021

• DOI för Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries
• Ladda ner fulltext (pdf) av Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries

Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space

Kumar, Dhirendra; Kaur, Jagjit; Mohanty, Prajna Parimita; Ahuja, Rajeev et al.

Ingår i ACS Omega, s. 33240-33252, 2021

• DOI för Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space
• Ladda ner fulltext (pdf) av Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space

Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting

Singh, Deobrat; Ahuja, Rajeev

Ingår i ACS Applied Materials and Interfaces, s. 56254-56264, 2021

• DOI för Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
• Ladda ner fulltext (pdf) av Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting

Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4)

Sharma, Pratigya; Sundaram, Manickam Minakshi; Watcharatharapong, Teeraphat; Jungthawan, Sirichok et al.

Ingår i ACS Applied Materials and Interfaces, s. 56116-56130, 2021

• DOI för Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4)

High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus

Khossossi, Nabil; Singh, Deobrat; Banerjee, Amitava; Luo, Wei et al.

Ingår i ACS Applied Energy Materials, s. 7900-7910, 2021

• DOI för High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus
• Ladda ner fulltext (pdf) av High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus

Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides: Potential Applications in Lithium-Selenium Batteries

Deshpande, Swapnil S.; Deshpande, Mrinalini D.; Alhameedi, Khidhir; Ahuja, Rajeev et al.

Ingår i ACS Applied Energy Materials, s. 3891-3904, 2021

• DOI för Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides: Potential Applications in Lithium-Selenium Batteries

Polypeptoid Material as an Anchoring Material for Li-S Batteries

Singh, Deobrat; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 13070-13076, 2021

• DOI för Polypeptoid Material as an Anchoring Material for Li-S Batteries
• Ladda ner fulltext (pdf) av Polypeptoid Material as an Anchoring Material for Li-S Batteries

8-16-4 graphyne: Square-lattice two-dimensional nodal line semimetal with a nontrivial topological Zak index

Bandyopadhyay, Arka; Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev et al.

Ingår i Physical Review B, 2021

• DOI för 8-16-4 graphyne: Square-lattice two-dimensional nodal line semimetal with a nontrivial topological Zak index

Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Ahuja, Rajeev; Luo, Wei et al.

Ingår i Scientific Reports, 2021

• DOI för Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions
• Ladda ner fulltext (pdf) av Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions

High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

Tsuppayakorn-aek, Prutthipong; Phaisangittisakul, Nakorn; Ahuja, Rajeev; Bovornratanaraks, Thiti

Ingår i Scientific Reports, 2021

• DOI för High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
• Ladda ner fulltext (pdf) av High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

Metallic one-dimensional heterostructure for gas molecule sensing

Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Ahuja, Rajeev; Gajjar, P. N.

Ingår i Scientific Reports, 2021

• DOI för Metallic one-dimensional heterostructure for gas molecule sensing
• Ladda ner fulltext (pdf) av Metallic one-dimensional heterostructure for gas molecule sensing

Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

Edin, Emil; Blomqvist, Andreas; Luo, Wei; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, s. 3631-3639, 2021

• DOI för Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations
• Ladda ner fulltext (pdf) av Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

Design of Continuous Transport of the Droplet by the Contact-Boiling Regime

Wang, Shanlin; Zhao, Xiaofeng; Wu, Xian; Zhang, Qingyu et al.

Ingår i Langmuir, s. 553-560, 2021

• DOI för Design of Continuous Transport of the Droplet by the Contact-Boiling Regime

Large-Scale Fabrication of Wettability-Controllable Coatings for Optimizing Condensate Transfer Ability

Wang, Shanlin; Zhao, Xiaofeng; Teng, Yuancheng; Chen, Xintao et al.

Ingår i Langmuir, s. 2476-2484, 2021

• DOI för Large-Scale Fabrication of Wettability-Controllable Coatings for Optimizing Condensate Transfer Ability

Salt-assisted growth of monolayer MoS₂ for high-performance hysteresis-free field-effect transistor

Mallik, Sameer Kumar; Sahoo, Sandhyarani; Sahu, Mousam Charan; Gupta, Sanjeev K. et al.

Ingår i Journal of Applied Physics, 2021

• DOI för Salt-assisted growth of monolayer MoS₂ for high-performance hysteresis-free field-effect transistor

Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

Damas, Giane; Costa, Luciano T.; Ahuja, Rajeev; Araujo, Carlos Moyses

Ingår i Journal of Chemical Physics, 2021

• DOI för Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+
• Ladda ner fulltext (pdf) av Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

Electric Field-Modulated Charge Transfer in Geometrically Tailored MoX2/WX2 (X = S, Se) Heterostructures

Sahoo, Sandhyarani; Sahu, Mousam Charan; Mallik, Sameer Kumar; Sharma, Neha Kapila et al.

Ingår i The Journal of Physical Chemistry C, s. 22360-22369, 2021

• DOI för Electric Field-Modulated Charge Transfer in Geometrically Tailored MoX2/WX2 (X = S, Se) Heterostructures

Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Pluengphon, Prayoonsak; Tsuppayakorn-aek, Prutthipong; Inceesungvorn, Burapat; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 1723-1730, 2021

• DOI för Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt)

Wen-Yu, Fang; Yue, Chen; Pan, Ye; Hao-Ren, Wei et al.

Ingår i Wuli xuebao, 2021

• DOI för Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt)

Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K. et al.

Ingår i New Journal of Chemistry, s. 3892-3900, 2021

• DOI för Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer
• Ladda ner fulltext (pdf) av Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer

Cs₂InGaX₆ (X=Cl, Br, or I): Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics

Kibbou, M.; Haman, Z.; Bouziani, I.; Khossossi, Nabil et al.

Ingår i Current applied physics, s. 50-57, 2021

• DOI för Cs₂InGaX₆ (X=Cl, Br, or I): Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics

Improved Adsorption and Migration of Divalent Ions Over C4N Nanosheets: Potential Anode for Divalent Batteries

Panigrahi, Puspamitra; Alhameedi, Khidhir; Karton, Amir; Ahuja, Rajeev et al.

Ingår i Surfaces and Interfaces, 2020

• DOI för Improved Adsorption and Migration of Divalent Ions Over C4N Nanosheets: Potential Anode for Divalent Batteries

Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants

Naqvi, Syeda Rabab; Shukla, Vivekanand; Jena, Naresh Kumar; Luo, Wei et al.

Ingår i Applied Materials Today, 2020

• DOI för Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants

Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

Panda, Pritam Kumar; Arul, Murugan Natarajan; Patel, Paritosh; Verma, Suresh K. et al.

Ingår i Science Advances, 2020

• DOI för Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
• Ladda ner fulltext (pdf) av Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight

Du, Wenzheng; Zhao, Chuanzong; Liu, Kunpeng; Li, Hu et al.

Ingår i Chemical Physics Letters, 2020

• DOI för Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight

Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control

Chafai, A.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev

Ingår i The European Physical Journal Plus, 2020

• DOI för Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control

Mechanical and electronic properties of van der Waals layered hcp PdH2

Liu, Zeliang; Ahuja, Rajeev; Li, Huijian; Luo, Wei

Ingår i Scientific Reports, 2020

• DOI för Mechanical and electronic properties of van der Waals layered hcp PdH2
• Ladda ner fulltext (pdf) av Mechanical and electronic properties of van der Waals layered hcp PdH2

Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure: A first-principle study

Allal, Adel; Bouchenafa, Mohamed; Halit, Mohamed; Saib, Salima et al.

Ingår i Journal of Alloys and Compounds, 2020

• DOI för Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure: A first-principle study

Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer

Singh, Deobrat; Panda, Pritam Kumar; Mishra, Yogendra Kumar; Ahuja, Rajeev

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 6706-6715, 2020

• DOI för Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer
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2D g-C3N4 monolayer for amino acids sequencing

Zhao, XiaoFeng; Panda, Pritam Kumar; Singh, Deobrat; Yang, Xiaoyong et al.

Ingår i Applied Surface Science, 2020

• DOI för 2D g-C3N4 monolayer for amino acids sequencing

The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices

Gerislioglu, B.; Bakan, G.; Ahuja, Rajeev; Adam, J. et al.

Ingår i Materials Today Physics, 2020

• DOI för The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices

Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure

Tsuppayakorn-aek, Prutthipong; Yang, Xiaoyong; Pluengphon, Prayoonsak; Luo, Wei et al.

Ingår i Scientific Reports, 2020

• DOI för Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure
• Ladda ner fulltext (pdf) av Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure

Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries

Khossossi, Nabil; Shukla, Vivekanand; Benhouria, Younes; Essaoudi, Ismail et al.

Ingår i Advanced Theory and Simulations, 2020

• DOI för Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries

Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

Zhang, Hongni; Du, Wenzheng; Zhao, Tong; Ahuja, Rajeev et al.

Ingår i Sustainability, 2020

• DOI för Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration
• Ladda ner fulltext (pdf) av Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Nair, Akhil S.; Ahuja, Rajeev; Pathak, Biswarup

Ingår i Nanoscale Advances, s. 2410-2421, 2020

• DOI för Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy

Shukla, Vivekanand; Grigoriev, Anton; Ahuja, Rajeev

Ingår i Nanoscale Advances, s. 1493-1501, 2020

• DOI för Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy
• Ladda ner fulltext (pdf) av Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy

Electrical and thermal transport properties of Fe-Ni based ternary alloys in the earth's inner core: An ab initio study

Zidane, Mustapha; Salmani, El Mehdi; Majumdar, Arnab; Ez-Zahraouy, Hamid et al.

Ingår i Physics of the Earth and Planetary Interiors, 2020

• DOI för Electrical and thermal transport properties of Fe-Ni based ternary alloys in the earth's inner core: An ab initio study

Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst

Yang, Xiaoyong; Banerjee, Amitava; Ahuja, Rajeev

Ingår i ChemCatChem, s. 6013-6023, 2020

• DOI för Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst
• Ladda ner fulltext (pdf) av Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst

Highly Energetic and Stable Gadolinium/Bismuth Molybdate with a Fast Reactive Species, Redox Mechanism of Aqueous Electrolyte

Sharma, Pratigya; Sundaram, Manickam Minakshi; Singh, Deobrat; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 12385-12399, 2020

• DOI för Highly Energetic and Stable Gadolinium/Bismuth Molybdate with a Fast Reactive Species, Redox Mechanism of Aqueous Electrolyte

First-principles calculations into LiAl(NH2)(4) and its derivative hydrides for potential sodium storage

Ren, Yingying; Ren, Xiaohan; Ahuja, Rajeev; Qian, Zhao

Ingår i RESULTS IN PHYSICS, 2020

• DOI för First-principles calculations into LiAl(NH2)(4) and its derivative hydrides for potential sodium storage
• Ladda ner fulltext (pdf) av First-principles calculations into LiAl(NH2)(4) and its derivative hydrides for potential sodium storage

Promising high-temperature thermoelectric response of bismuth oxybromide

Singh, Deobrat; Sajjad, Muhammad; Larsson, J. Andreas; Ahuja, Rajeev

Ingår i RESULTS IN PHYSICS, 2020

• DOI för Promising high-temperature thermoelectric response of bismuth oxybromide
• Ladda ner fulltext (pdf) av Promising high-temperature thermoelectric response of bismuth oxybromide

Excitonic effects in the optoelectronic properties of graphene-like BC monolayer

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i Optical materials (Amsterdam), 2020

• DOI för Excitonic effects in the optoelectronic properties of graphene-like BC monolayer

Large pressure-induced magnetoresistance in a hybrid ferromagnet-semiconductor system: Effect of matrix modification on the spin-dependent scattering

Arslanov, T. R.; Zalibekov, U. Z.; Kilanski, L.; Fedorchenko, I. et al.

Ingår i Journal of Applied Physics, 2020

• DOI för Large pressure-induced magnetoresistance in a hybrid ferromagnet-semiconductor system: Effect of matrix modification on the spin-dependent scattering

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh, Deobrat; Ahuja, Rajeev

Ingår i Nanomaterials, 2020

• DOI för Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer
• Ladda ner fulltext (pdf) av Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS₃ (A = Mg, Ca, Sr and Ba) under pressure

Majumdar, Arnab; Adeleke, Adebayo A.; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i Journal of Materials Chemistry C, s. 16392-16403, 2020

• DOI för Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS₃ (A = Mg, Ca, Sr and Ba) under pressure
• Ladda ner fulltext (pdf) av Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS₃ (A = Mg, Ca, Sr and Ba) under pressure

First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters

Liang, Qi; Nie, Xi; Du, Wenzheng; Zhang, Pengju et al.

Ingår i Nanomaterials, 2020

• DOI för First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters
• Ladda ner fulltext (pdf) av First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters

Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature

Anikina, Ekaterina; Banerjee, Amitava; Beskachko, Valery; Ahuja, Rajeev

Ingår i Sustainable Energy & Fuels, s. 691-699, 2020

• DOI för Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature

Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

Khossossi, Nabil; Benhouria, Younes; Naqvi, S. Rabab; Panda, Pritam Kumar et al.

Ingår i Sustainable Energy & Fuels, s. 4538-4546, 2020

• DOI för Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration

Anikina, Ekaterina; Hussain, Tanveer; Beskachko, Valery; Ahuja, Rajeev

Ingår i Sustainable Energy & Fuels, s. 5578-5587, 2020

• DOI för Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration

Two-dimensional boron monochalcogenide monolayer for thermoelectric material

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i Sustainable Energy & Fuels, s. 2363-2369, 2020

• DOI för Two-dimensional boron monochalcogenide monolayer for thermoelectric material
• Ladda ner fulltext (pdf) av Two-dimensional boron monochalcogenide monolayer for thermoelectric material

Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of 2H-NbS2 and 2H-NbSe2

Majumdar, Arnab; VanGennep, Derrick; Brisbois, Jeremy; Chareev, Dmitriy et al.

Ingår i Physical Review Materials, 2020

• DOI för Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of 2H-NbS2 and 2H-NbSe2

HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Berwanger, Mailing; Ahuja, Rajeev; Piquini, Paulo Cesar

Ingår i Catalysts, 2020

• DOI för HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study
• Ladda ner fulltext (pdf) av HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide

Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 9315-9325, 2020

• DOI för Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide

Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries

Khossossi, Nabil; Panda, Pritam Kumar; Singh, Deobrat; Shukla, Vivekanand et al.

Ingår i ACS Applied Energy Materials, s. 7306-7317, 2020

• DOI för Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries

Carbides-anti-perovskites Mn₃(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration

Benhouria, Y.; Kibbou, M.; Khossossi, Nabil; Foshi, J. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2020

• DOI för Carbides-anti-perovskites Mn₃(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration

Ultrathin nanowire PdX₂ (X = P, As): stability, electronic transport and thermoelectric properties

Bhuyan, Prabal Dev; Sonvane, Yogesh; Gajjar, P. N.; Ahuja, Rajeev et al.

Ingår i New Journal of Chemistry, s. 15617-15624, 2020

• DOI för Ultrathin nanowire PdX₂ (X = P, As): stability, electronic transport and thermoelectric properties

Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study

Roondhe, Basant; Sharma, Vaishali; Kagdada, Hardik L.; Singh, Dheeraj K. et al.

Ingår i Applied Surface Science, 2020

• DOI för Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study
• Ladda ner fulltext (pdf) av Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study

Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage

Yuksel, Recep; Buyukcakir, Onur; Panda, Pritam Kumar; Lee, Sun Hwa et al.

Ingår i Advanced Functional Materials, 2020

• DOI för Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B. et al.

Ingår i ACS Applied Materials and Interfaces, s. 46212-46219, 2020

• DOI för High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)
• Ladda ner fulltext (pdf) av High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

Zn Metal Atom Doping on the Surface Plane of One-Dimesional NiMoO₄ Nanorods with Improved Redox Chemistry

Sharma, Pratigya; Sundaram, Manickam Minakshi; Watcharatharapong, Teeraphat; Laird, Damian et al.

Ingår i ACS Applied Materials and Interfaces, s. 44815-44829, 2020

• DOI för Zn Metal Atom Doping on the Surface Plane of One-Dimesional NiMoO₄ Nanorods with Improved Redox Chemistry

Exploring the Degradation Behavior of Ce-Monazite in Water Solution through Adsorption and Penetration Kinetics

Zhao, XiaoFeng; Yang, Xiaoyong; Li, YuXiang; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, s. 22173-22184, 2020

• DOI för Exploring the Degradation Behavior of Ce-Monazite in Water Solution through Adsorption and Penetration Kinetics

Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy

Das, Arkaprava; Singh, Deobrat; Kaur, Anumeet; Saini, C. P. et al.

Ingår i The Journal of Physical Chemistry C, s. 21818-21828, 2020

• DOI för Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy

Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries

Panigrahi, Puspamitra; Mishra, Shashi B.; Hussain, Tanveer; Nanda, B. R. K. et al.

Ingår i ACS Applied Materials and Interfaces, s. 9055-9063, 2020

• DOI för Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries

High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first-principles molecular dynamics

Majumdar, Arnab; Yang, Xiaoyong; Luo, Wei; Chowdhury, Suman et al.

Ingår i Applied Surface Science, 2020

• DOI för High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first-principles molecular dynamics

Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg₃N₂Monolayer

Banerjee, Amitava; Chakraborty, Sudip; Ahuja, Rajeev

s. 22848-22854, 2020

• DOI för Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg₃N₂Monolayer

Optical excitations and thermoelectric properties of two-dimensional holey graphene

Singh, Deobrat; Shukla, Vivekanand; Ahuja, Rajeev

Ingår i Physical Review B, 2020

• DOI för Optical excitations and thermoelectric properties of two-dimensional holey graphene
• Ladda ner fulltext (pdf) av Optical excitations and thermoelectric properties of two-dimensional holey graphene

Tunning Hydrogen Storage Properties of Carbon Ene-Yne Nanosheets through Selected Foreign Metal Functionalization

Anikina, Ekaterina; Hussain, Tanveer; Beskachko, Valery; Bae, Hyeonhu et al.

Ingår i The Journal of Physical Chemistry C, s. 16827-16837, 2020

• DOI för Tunning Hydrogen Storage Properties of Carbon Ene-Yne Nanosheets through Selected Foreign Metal Functionalization

Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons

Tien, Nguyen Thanh; Thao, Pham Thi Bich; Phuc, Vo Trung; Ahuja, Rajeev

Ingår i Journal of Physics and Chemistry of Solids, 2020

• DOI för Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons

Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance

Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B. et al.

Ingår i Computational materials science, 2020

• DOI för Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance
• Ladda ner fulltext (pdf) av Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance

Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents

Wang, Huan; Emanuelsson, Rikard; Banerjee, Amitava; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 13609-13617, 2020

• DOI för Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents
• Ladda ner fulltext (pdf) av Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents

Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X=Sb, Bi) under compression: A comparative theoretical insight

Majumdar, Arnab; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i Journal of Applied Physics, 2020

• DOI för Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X=Sb, Bi) under compression: A comparative theoretical insight

Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

Kotmool, Komsilp; Tsuppayakorn-aek, Prutthipong; Kaewmaraya, Thanayut; Pinsook, Udomsilp et al.

Ingår i The Journal of Physical Chemistry C, s. 14804-14810, 2020

• DOI för Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials

Yang, Xiaoyong; Luo, Wei; Ahuja, Rajeev

Ingår i Nano Energy, 2020

• DOI för Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials

Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

Panigrahi, Puspamitra; Kumar, Ashok; Bae, Hyeonhu; Lee, Hoonkyung et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 15675-15682, 2020

• DOI för Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides

Gahlot, Sweta; Jeanneau, Erwann; Singh, Deobrat; Panda, Pritam Kumar et al.

Ingår i Inorganic Chemistry, s. 7727-7738, 2020

• DOI för Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides

Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials

Singh, Deobrat; Panda, Pritam Kumar; Khossossi, Nabil; Mishra, Yogendra Kumar et al.

Ingår i Catalysis Science & Technology, s. 3279-3289, 2020

• DOI för Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials
• Ladda ner fulltext (pdf) av Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials

Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency

Anikina, E. V.; Banerjee, A.; Beskachko, V. P.; Ahuja, Rajeev

Ingår i Materials Today Energy, 2020

• DOI för Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency
• Ladda ner fulltext (pdf) av Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency

Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer

Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Ahuja, Rajeev

Ingår i New Journal of Chemistry, s. 7932-7940, 2020

• DOI för Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer
• Ladda ner fulltext (pdf) av Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer

Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i Journal of Applied Physics, 2020

• DOI för Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities
• Ladda ner fulltext (pdf) av Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities

Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen

Ji, Cheng; Li, Bing; Liu, Wenjun; Smith, Jesse S. et al.

Ingår i MATTER AND RADIATION AT EXTREMES, 2020

• DOI för Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen
• Ladda ner fulltext (pdf) av Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen

Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion

Bouziani, I.; Haman, Z.; Kibbou, M.; Benhouria, Y. et al.

Ingår i Superlattices and Microstructures, 2020

• DOI för Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion

Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

Hussain, Tanveer; Sajjad, Muhammad; Singh, Deobrat; Bae, Hyeonhu et al.

Ingår i Carbon, s. 213-223, 2020

• DOI för Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i International journal of hydrogen energy, s. 12384-12393, 2020

• DOI för Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field
• Ladda ner fulltext (pdf) av Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field

Carbon-phosphide monolayer with high carrier mobility and perceptible I-V response for superior gas sensing

Singh, Deobrat; Shukla, Vivekanand; Panda, Pritam Kumar; Mishra, Yogendra Kumar et al.

Ingår i New Journal of Chemistry, s. 3777-3785, 2020

• DOI för Carbon-phosphide monolayer with high carrier mobility and perceptible I-V response for superior gas sensing

Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction

Zhao, Xiaofeng; Yang, Xiaoyong; Singh, Deobrat; Panda, Pritam Kumar et al.

Ingår i The Journal of Physical Chemistry C, s. 7884-7892, 2020

• DOI för Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction
• Ladda ner fulltext (pdf) av Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction

Room-temperature conversion of Cu_2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO₂

Gahlot, Sweta; Dappozze, Frederic; Singh, Deobrat; Ahuja, Rajeev et al.

Ingår i Dalton Transactions, s. 3580-3591, 2020

• DOI för Room-temperature conversion of Cu_2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO₂

A comparative theoretical investigation of optoelectronic and mechanical properties of KYS₂ and KLaS₂

Allal, Adel; Halit, Mohamed; Saib, Salima; Azzouz, Lahcene et al.

Ingår i Materials Science in Semiconductor Processing, 2020

• DOI för A comparative theoretical investigation of optoelectronic and mechanical properties of KYS₂ and KLaS₂

Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants

Naqvi, Syeda R.; Hussain, Tanveer; R. Gollu, Sankara; Luo, Wei et al.

Ingår i Applied Surface Science, 2020

• DOI för Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants

High Curie temperature in halfmetallic ferromagnets (Zn, Cr, Ti)Se and (Zn, Cr, Ti)Te for spintronic devices: Ab initio and Monte Carlo treatments

Bouziani, I; Benhouria, Y.; Essaoudi, I; Ainane, A. et al.

Ingår i Materials Science & Engineering, 2020

• DOI för High Curie temperature in halfmetallic ferromagnets (Zn, Cr, Ti)Se and (Zn, Cr, Ti)Te for spintronic devices: Ab initio and Monte Carlo treatments

Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface

Srimathi, K.; Hussain, Tanveer; Panigrahi, Puspamitra; Subramaniam, N. Ganapathi et al.

Ingår i Optical materials (Amsterdam), 2020

• DOI för Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface

Structural, elastic, electronic, and magnetic properties of Ni2MnSb, Ni2MnSn, and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys

Benguerine, O.; Nabi, Z.; Benichou, B.; Bouabdallah, B. et al.

Ingår i Revista mexicana de física, s. 121-126, 2020

• DOI för Structural, elastic, electronic, and magnetic properties of Ni2MnSb, Ni2MnSn, and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys

Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2,1) Nanowire

Benhouria, Y.; Lamarti, B.; Oubelkacem, A.; Essaoudi, I. et al.

Ingår i Journal of Superconductivity and Novel Magnetism, s. 817-824, 2020

• DOI för Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2,1) Nanowire

Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations

Bouziani, I; Kibbou, M.; Haman, Z.; Benhouria, Y. et al.

Ingår i Physica Scripta, 2020

• DOI för Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations

Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C₃N₄) nanosheets under selected transition metal doping

Panigrahi, Puspamitra; Kumar, Ashok; Karton, Amir; Ahuja, Rajeev et al.

Ingår i International journal of hydrogen energy, s. 3035-3045, 2020

• DOI för Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C₃N₄) nanosheets under selected transition metal doping

Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury

Roondhe, Basant; Jha, Prafulla K.; Ahuja, Rajeev

Ingår i Applied Surface Science, 2020

• DOI för Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury

Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films

Das, Arkaprava; Singh, Deobrat; Saini, C. P.; Ahuja, Rajeev et al.

Ingår i Nanoscale, s. 669-686, 2020

• DOI för Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films

Boron-Rich Molybdenum Boride with Unusual Short-Range Vacancy Ordering, Anisotropic Hardness, and Superconductivity

Tang, Hu; Gao, Xiang; Zhang, Jian; Gao, Bo et al.

Ingår i Chemistry of Materials, s. 459-467, 2020

• DOI för Boron-Rich Molybdenum Boride with Unusual Short-Range Vacancy Ordering, Anisotropic Hardness, and Superconductivity

Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters

Deshpande, Swapnil S.; Deshpande, Mrinalini D.; Hussain, Tanveer; Ahuja, Rajeev

Ingår i Journal of CO2 Utilization, s. 1-13, 2020

• DOI för Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters

The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation

Kibbou, M.; Benhouria, Y.; Boujnah, M.; Essaoudi, I et al.

Ingår i Journal of Magnetism and Magnetic Materials, 2020

• DOI för The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation

Superior visible light photocatalysis and low-operating temperature VOCs sensor using cubic Ag(0)-MoS2 loaded g-CN 3D porous hybrid

Tomer, Vijay K.; Malik, Ritu; Chaudhary, Vandna; Mishra, Yogendra K. et al.

Ingår i Applied Materials Today, s. 193-203, 2019

• DOI för Superior visible light photocatalysis and low-operating temperature VOCs sensor using cubic Ag(0)-MoS2 loaded g-CN 3D porous hybrid

Sub 20 nm metal-conjugated molecule junctions acting as a nitrogen dioxide sensor

Wani, Ishtiaq Hassan; Jafri, Syed Hassan Mujtaba; Wärnå, John; Hayat, Aqib et al.

Ingår i Nanoscale, s. 6571-6575, 2019

• DOI för Sub 20 nm metal-conjugated molecule junctions acting as a nitrogen dioxide sensor

Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage

Qian, Zhao; Zhang, Hongni; Jiang, Guanzhong; Bai, Yanwen et al.

Ingår i Materials, 2019

• DOI för Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage
• Ladda ner fulltext (pdf) av Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage

Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

Panigrahi, Puspamitra; Hussain, Tanveer; Karton, Amir; Ahuja, Rajeev

Ingår i ACS Sensors, s. 2646-2653, 2019

• DOI för Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3

Johansson, Malin B; Philippe, Bertrand; Banerjee, Amitava; Phuyal, Dibya et al.

Ingår i Inorganic Chemistry, s. 12040-12052, 2019

• DOI för Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3

Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure

Bovornratanaraks, Thiti; Tsuppayakorn-aek, Prutthipong; Luo, Wei; Ahuja, Rajeev

Ingår i Scientific Reports, 2019

• DOI för Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure
• Ladda ner fulltext (pdf) av Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure

MD study of C diffusion in WC/W interfaces observed in cemented carbides

Edin, Emil; Blomqvist, Andreas; Lattemann, Martina; Luo, Wei et al.

Ingår i International journal of refractory metals & hard materials, 2019

• DOI för MD study of C diffusion in WC/W interfaces observed in cemented carbides

Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices

Singh, D.; Gupta, Sanjeev K.; Lukacevic, Igor; Muzevic, Matko et al.

Ingår i Scientific Reports, 2019

• DOI för Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices
• Ladda ner fulltext (pdf) av Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices

Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage

Minakshi, Manickam; Mitchell, David R. G.; Baur, Christian; Chable, Johann et al.

Ingår i Nanoscale Advances, s. 565-580, 2019

• DOI för Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage
• Ladda ner fulltext (pdf) av Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage

A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor

Wani, Ishtiaq Hassan; Jafri, Syed Hassan Mujtaba; Wärnå, John; Hayat, Aqib et al.

Ingår i Nanoscale, s. 6571-6575, 2019

• DOI för A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor
• Ladda ner fulltext (pdf) av A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor

First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining

Edin, Emil; Luo, Wei; Ahuja, Rajeev; Kaplan, Bartek et al.

Ingår i Computational materials science, s. 236-243, 2019

• DOI för First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining

Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

Nie, Xi; Qian, Zhao; Du, Wenzheng; Lu, Zhansheng et al.

Ingår i Nanomaterials, 2019

• DOI för Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight
• Ladda ner fulltext (pdf) av Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2

Singh, D.; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 6891-6903, 2019

• DOI för Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2

Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence

Singh, Deobrat; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 8441-8448, 2019

• DOI för Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence

Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation-Mixed Halide Hybrid Perovskites

Banerjee, Amitava; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 6990-6997, 2019

• DOI för Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation-Mixed Halide Hybrid Perovskites

Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet

Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Das, Gour P.

Ingår i ACS Applied Energy Materials, s. 5074-5082, 2019

• DOI för Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet

Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin

Umrao, S.; Maurya, A. K.; Shukla, Vivekanand; Grigoriev, Anton et al.

Ingår i MATERIALS TODAY BIO, 2019

• DOI för Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin
• Ladda ner fulltext (pdf) av Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin

Defect Thermodynamics in Nonstoichiometric Alluaudite-Based Polyanionic Materials for Na-Ion Batteries

Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i ACS Applied Materials and Interfaces, s. 32856-32868, 2019

• DOI för Defect Thermodynamics in Nonstoichiometric Alluaudite-Based Polyanionic Materials for Na-Ion Batteries

The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B. et al.

Ingår i Journal of Applied Physics, 2019

• DOI för The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
• Ladda ner fulltext (pdf) av The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

Low energy band gap state in compressed needlelike structure of CdSb:Ni

Arslanov, T. R.; Dzhamamedov, R. G.; Zakhvalinskii, V. S.; Kochura, A. et al.

Ingår i Applied Physics Letters, 2019

• DOI för Low energy band gap state in compressed needlelike structure of CdSb:Ni

Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for the hydrogen evolution reaction

Yang, Xiaoyong; Banerjee, Amitava; Xu, Zhitong; Wang, Ziwei et al.

Ingår i Journal of Materials Chemistry A, s. 27441-27449, 2019

• DOI för Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for the hydrogen evolution reaction

Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA

Alniss, Hasan Y.; Witzel, Ini-Isabee; Semreen, Mohammad H.; Panda, Pritam Kumar et al.

Ingår i Journal of Medicinal Chemistry, s. 10423-10440, 2019

• DOI för Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA

Spin-entropy induced thermopower and spin-blockade effect in CoO

Negi, Devendra Singh; Singh, Deobrat; van Aken, Peter A.; Ahuja, Rajeev

Ingår i Physical Review B, 2019

• DOI för Spin-entropy induced thermopower and spin-blockade effect in CoO

Theoretical prediction of a novel aluminum nitride nanostructure: Atomistic exposure

Nie, Xi; Qian, Zhao; Li, Hu; Ahuja, Rajeev et al.

Ingår i Ceramics International, s. 23690-23693, 2019

• DOI för Theoretical prediction of a novel aluminum nitride nanostructure: Atomistic exposure

An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Wang, Ziwei et al.

Ingår i Journal of Materials Chemistry C, s. 12312-12320, 2019

• DOI för An emerging Janus MoSeTe material for potential applications in optoelectronic devices
• Ladda ner fulltext (pdf) av An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Ultrahigh-sensitive gas sensors based on doped phosphorene: A First-principles investigation

Prasongkit, Jariyanee; Shukla, Vivekanand; Grigoriev, Anton; Ahuja, Rajeev et al.

Ingår i Applied Surface Science, 2019

• DOI för Ultrahigh-sensitive gas sensors based on doped phosphorene: A First-principles investigation

Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

Yang, Xiaoyong; Banerjee, Amitava; Ahuja, Rajeev

Ingår i Catalysis Science & Technology, s. 4981-4989, 2019

• DOI för Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

Ultrahigh-pressure isostructural electronic transitions in hydrogen

Ji, Cheng; Li, Bing; Liu, Wenjun; Smith, Jesse S. et al.

Ingår i Nature, s. 558-562, 2019

• DOI för Ultrahigh-pressure isostructural electronic transitions in hydrogen

Sensitivity enhancement of stanene towards toxic SO2 and H2S

Vovusha, Hakkim; Hussain, Tanveer; Sajjad, Muhammad; Lee, Hoonkyung et al.

Ingår i Applied Surface Science, 2019

• DOI för Sensitivity enhancement of stanene towards toxic SO2 and H2S

Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation

Chafai, A.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev

Ingår i RESULTS IN PHYSICS, 2019

• DOI för Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation
• Ladda ner fulltext (pdf) av Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation

High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence

Das, Arkaprava; Saini, C. P.; Singh, D.; Ahuja, Rajeev et al.

Ingår i Nanoscale, s. 14802-14819, 2019

• DOI för High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence

Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping

Tien, Nguyen Thanh; Thao, Pham Thi Bich; Phuc, Vo Trung; Ahuja, Rajeev

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2019

• DOI för Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

Khossossi, Nabil; Banerjee, Amitava; Benhouria, Younes; Essaoudi, Ismail et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18328-18337, 2019

• DOI för Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Pajtler, Maja Varga et al.

Ingår i The Journal of Physical Chemistry C, s. 19340-19346, 2019

• DOI för Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries

Mapping Sodium Intercalation Mechanism, Electrochemical Properties and Structural Evolution in Non-stoichiometric Alluaudite Na_2+2δFe_2-δ(SO₄)₃ Cathode Materials

Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i Journal of Materials Chemistry A, s. 17446-17455, 2019

• DOI för Mapping Sodium Intercalation Mechanism, Electrochemical Properties and Structural Evolution in Non-stoichiometric Alluaudite Na_2+2δFe_2-δ(SO₄)₃ Cathode Materials

Aero-gel based CeO2 nanoparticles: synthesis, structural properties and detailed humidity sensing response

Poonia, Ekta; Mishra, Prashant Kumar; Kiran, Vijay; Sangwan, Jasbir et al.

Ingår i Journal of Materials Chemistry C, s. 5477-5487, 2019

• DOI för Aero-gel based CeO2 nanoparticles: synthesis, structural properties and detailed humidity sensing response

Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Qian, Zhao; Jiang, Guanzhong; Ren, Yingying; Nie, Xi et al.

Ingår i Crystals, 2019

• DOI för Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage
• Ladda ner fulltext (pdf) av Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Pressure-induced reentrant transition in NbS3 phases: Combined Raman scattering and x-ray diffraction study

Abdel-Hafiez, Mahmoud; Thiyagarajan, R.; Majumdar, Arnab; Ahuja, Rajeev et al.

Ingår i Physical Review B, 2019

• DOI för Pressure-induced reentrant transition in NbS3 phases: Combined Raman scattering and x-ray diffraction study

Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate

Pakeetood, Patompob; Reunchan, Pakpoom; Boonchun, Adisak; Limpijumnong, Sukit et al.

Ingår i The Journal of Physical Chemistry C, s. 14508-14516, 2019

• DOI för Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate

Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects

Anikina, Ekaterina; Banerjee, Amitava; Beskachko, Valery; Ahuja, Rajeev

Ingår i ACS APPLIED NANO MATERIALS, s. 3021-3030, 2019

• DOI för Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects

Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations

Behloul, M.; Benhouria, Y.; Ez-Zahraouy, H.; Essaoudi, I. et al.

Ingår i Superlattices and Microstructures, s. 66-70, 2019

• DOI för Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations

Defect formations and pH-dependent kinetics in krohnkite Na₂Fe (SO₄)₂·2H₂O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape

Watcharatharapong, Teeraphat; T-Thienprasert, Jiraroj; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i Nano Energy, s. 123-134, 2019

• DOI för Defect formations and pH-dependent kinetics in krohnkite Na₂Fe (SO₄)₂·2H₂O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape

Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode

Shukla, Vivekanand; Jena, Naresh K.; Naqvi, S. Rabab; Luo, Wei et al.

Ingår i Nano Energy, s. 877-885, 2019

• DOI för Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode

Binding energy of an exciton in a GaN/AlN nanodot: Role of size and external electric field

Chafai, A.; Essaoudi, I.; Ainane, Abdelmajid; Dujardin, F. et al.

Ingår i Physica. B, Condensed matter, s. 23-28, 2019

• DOI för Binding energy of an exciton in a GaN/AlN nanodot: Role of size and external electric field

TiS₂ Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization

Das, Tisita; Chakraborty, Sudip; Ahuja, Rajeev; Das, Gour P.

Ingår i ChemPhysChem, s. 608-617, 2019

• DOI för TiS₂ Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization

Half metallic ferromagnetic behavior in (Ga, Cr)N and (Ga, Cr, V)N compounds for spintronic technologies: Ab initio and Monte Carlo methods

Bouziani, I; Benhouria, Y.; Essaoudi, I; Ainane, A. et al.

Ingår i Journal of Magnetism and Magnetic Materials, s. 220-225, 2019

• DOI för Half metallic ferromagnetic behavior in (Ga, Cr)N and (Ga, Cr, V)N compounds for spintronic technologies: Ab initio and Monte Carlo methods

Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO

Klaa, Kaltoum; Labidi, Salima; Banerjee, Amitava; Chakraborty, Sudip et al.

Ingår i Journal of Magnetism and Magnetic Materials, s. 44-53, 2019

• DOI för Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO

Role of a uniform magnetic field on the energy spectrum of a single donor in a core/shell spherical quantum dot

Chafai, A.; Essaoudi, I.; Ainane, A.; Dujardin, F. et al.

Ingår i Zhongguó wùli xuékan, s. 189-194, 2019

• DOI för Role of a uniform magnetic field on the energy spectrum of a single donor in a core/shell spherical quantum dot

Dynamic magneto-caloric effect of a C₇₀ fullerene: Dynamic Monte Carlo

Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid; Ahuja, Rajeev

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 191-196, 2019

• DOI för Dynamic magneto-caloric effect of a C₇₀ fullerene: Dynamic Monte Carlo

Efficient and selective sensing of nitrogen-containing gases by Si₂BN nanosheets under pristine and pre-oxidized conditions

Hussain, T.; Singh, Deobrat; Gupta, Sanjeev K.; Karton, A. et al.

Ingår i Applied Surface Science, s. 775-780, 2019

• DOI för Efficient and selective sensing of nitrogen-containing gases by Si₂BN nanosheets under pristine and pre-oxidized conditions

Dynamic magneto-caloric effect of a multilayer nanographene: Dynamic quantum Monte Carlo

Benhouria, Y.; Khossossi, N.; Houmad, M.; Essaoudi, I. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 139-145, 2019

• DOI för Dynamic magneto-caloric effect of a multilayer nanographene: Dynamic quantum Monte Carlo

Improving the electrical conductivity of Siligraphene SiC7 by strain

Houmad, M.; Essaoudi, I.; Ainane, Abdelmajid; El Kenz, A. et al.

Ingår i Optik (Stuttgart), s. 118-122, 2019

• DOI för Improving the electrical conductivity of Siligraphene SiC7 by strain

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

Hussain, Tanveer; Kaewmaraya, Thanayut; Chakraborty, Sudip; Vovusha, Hakkim et al.

Ingår i ACS Sensors, s. 867-874, 2018

• DOI för Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries

Das, Suman; Swain, Diptikanta; Araujo, Rafael Barros Neves de; Shi, Songxin et al.

Ingår i Chemistry - An Asian Journal, s. 299-310, 2018

• DOI för Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries

Structural prediction of host-guest structure in lithium at high pressure

Tsuppayakorn-aek, Prutthipong; Luo, Wei; Watcharatharapong, Teeraphat; Ahuja, Rajeev et al.

Ingår i Scientific Reports, 2018

• DOI för Structural prediction of host-guest structure in lithium at high pressure
• Ladda ner fulltext (pdf) av Structural prediction of host-guest structure in lithium at high pressure

Chemical Bonding of Unique CO on Fe(100)

Li, Jibiao; He, Xin; Peng, Cheng; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, s. 9062-9074, 2018

• DOI för Chemical Bonding of Unique CO on Fe(100)

Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

Shi, Songxin; Zhu, Linggang; Zhang, Hu; Sun, Zhimei et al.

Ingår i Acta Materialia, s. 853-861, 2018

• DOI för Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

The High-Pressure Superconducting Phase of Arsenic

Tsuppayakorn-aek, Prutthipong; Luo, Wei; Ahuja, Rajeev; Bovornratanaraks, Thiti

Ingår i Scientific Reports, 2018

• DOI för The High-Pressure Superconducting Phase of Arsenic
• Ladda ner fulltext (pdf) av The High-Pressure Superconducting Phase of Arsenic

Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation

Tien, Nguyen Thanh; Phuc, Vo Trung; Ahuja, Rajeev

Ingår i AIP Advances, 2018

• DOI för Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation
• Ladda ner fulltext (pdf) av Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation

A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors

Minakshi, M.; Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i APL Materials, 2018

• DOI för A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors
• Ladda ner fulltext (pdf) av A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors

Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds

Yang, Xiao; Li, Huijian; Hu, Minzheng; Liu, Zeliang et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 23-28, 2018

• DOI för Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds

Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices: First principles calculations and Monte Carlo simulation

Bouziani, I.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Journal of Magnetism and Magnetic Materials, s. 420-429, 2018

• DOI för Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices: First principles calculations and Monte Carlo simulation

Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Hussain, Tanveer et al.

Ingår i ACS Applied Energy Materials, s. 3428-3433, 2018

• DOI för Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications

Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer

Banerjee, Amitava; Chakraborty, Sudip; Jena, Naresh K.; Ahuja, Rajeev

Ingår i ACS Applied Energy Materials, s. 3571-3576, 2018

• DOI för Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer

Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials

Naqvi, Syeda Rabab; Hussain, Tanveer; Luo, Wei; Ahuja, Rajeev

Ingår i Nano Reseach, s. 3802-3813, 2018

• DOI för Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials

Light metal decorated graphdiyne nanosheets for reversible hydrogen storage

Panigrahi, P.; Dhinakaran, A. K.; Naqvi, S. Rabab; Gollu, S. R. et al.

Ingår i Nanotechnology, 2018

• DOI för Light metal decorated graphdiyne nanosheets for reversible hydrogen storage

Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

Panigrahi, P.; Naqvi, S. Rabab; Hankel, M.; Ahuja, Rajeev et al.

Ingår i Applied Surface Science, s. 467-473, 2018

• DOI för Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds: First principles study

Belghit, R.; Belkhir, H.; Kadri, M. T.; Heciri, D. et al.

Ingår i Physica. B, Condensed matter, s. 18-29, 2018

• DOI för Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds: First principles study

Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn₁₆O₁S₁₅

Manotum, R.; Klinkla, R.; Pinsook, U.; Kotmool, K. et al.

Ingår i COMPUTATIONAL CONDENSED MATTER, 2018

• DOI för Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn₁₆O₁S₁₅

The ideal commensurate value of Sc and the superconducting phase under high pressure

Tsuppayakorn-aek, Prutthipong; Luo, Wei; Pungtrakoon, Wirunti; Chuenkingkeaw, Kittana et al.

Ingår i Journal of Applied Physics, 2018

• DOI för The ideal commensurate value of Sc and the superconducting phase under high pressure

The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire

Oubelkacem, A.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Physica. B, Condensed matter, s. 82-86, 2018

• DOI för The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire

Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

Shukla, Vivekanand; Araujo, Rafael Barros Neves de; Jena, Naresh K.; Ahuja, Rajeev

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 22008-22016, 2018

• DOI för Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

Shukla, Vivekanand; Grigoriev, Anton; Jena, Naresh K.; Ahuja, Rajeev

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 22952-22960, 2018

• DOI för Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

Theoretical investigation of structural, electronic and optical properties of (BeS)(1) /(BeSe)(1), (BeSe)(1)/(BeTe)(1) and (BeS)(1)/(BeTe)(1) superlattices under pressure

Heciri, D.; Belkhir, H.; Hamidani, A.; Bououdina, M. et al.

Ingår i Chemical Physics Letters, s. 71-84, 2018

• DOI för Theoretical investigation of structural, electronic and optical properties of (BeS)(1) /(BeSe)(1), (BeSe)(1)/(BeTe)(1) and (BeS)(1)/(BeTe)(1) superlattices under pressure

Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers

Almeida, Roseley; Banerjee, Amitava; Chakraborty, Sudip; Almeida, Jailton et al.

Ingår i ChemPhysChem, s. 148-152, 2018

• DOI för Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers

Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W-Ti codoping

Zhao, Xin; Hu, Jun; Wu, Bo; Banerjee, Amitava et al.

Ingår i Journal of Materials Chemistry A, s. 16965-16974, 2018

• DOI för Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W-Ti codoping

Multifunctional ammonium fuel cell using compost as a novel electro-catalyst

Kumar, Sunil; Magotra, Verjesh Kumar; Jeon, H. C.; Kang, T. W. et al.

Ingår i Journal of Power Sources, s. 221-228, 2018

• DOI för Multifunctional ammonium fuel cell using compost as a novel electro-catalyst

Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

Banerjee, Amitava; Araujo, Rafael Barros; Sjödin, Martin; Ahuja, Rajeev

Ingår i Nano Energy, s. 301-308, 2018

• DOI för Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure

Ouyang, Tianhong; Qian, Zhao; Hao, Xiaopeng; Ahuja, Rajeev et al.

Ingår i Applied Surface Science, s. 615-622, 2018

• DOI för Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure

Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory

Long, Debing; Li, Mingkai; Meng, Dongxue; He, Yunbin et al.

Ingår i International journal of hydrogen energy, s. 18372-18381, 2018

• DOI för Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory

Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices: Ab-initio and Monte Carlo studies

Bouziani, I.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Physica A, s. 1249-1259, 2018

• DOI för Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices: Ab-initio and Monte Carlo studies

Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN

Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Hussain, Tanveer et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 21716-21723, 2018

• DOI för Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN

Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study

Behloul, M.; Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i COMPUTATIONAL CONDENSED MATTER, 2018

• DOI för Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study

First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO

Belghit, R.; Belkhir, H.; Heciri, D.; Bououdina, M. et al.

Ingår i Chemical Physics Letters, s. 684-693, 2018

• DOI för First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO

Hydrogenic donor in a CdSe/CdS quantum dot: Effect of electric field strength, nanodot shape and dielectric environment on the energy spectrum

Chafai, A.; Essaoudi, I; Ainane, Abdelmajid; Dujardin, F. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 29-35, 2018

• DOI för Hydrogenic donor in a CdSe/CdS quantum dot: Effect of electric field strength, nanodot shape and dielectric environment on the energy spectrum

Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?

Panigrahi, Puspamitra; Dhinakaran, Ashok Kumar; Sekar, Yuvaraj; Ahuja, Rajeev et al.

Ingår i ChemPhysChem, s. 2250-2257, 2018

• DOI för Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO2

Hussain, T.; Vovusha, H.; Kaewmaraya, T.; Karton, A. et al.

Ingår i Nanotechnology, 2018

• DOI för Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO2

Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers

Hussain, T.; Vovusha, Hakkim; Umer, R.; Ahuja, Rajeev

Ingår i Applied Surface Science, s. 711-716, 2018

• DOI för Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers

New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies

Djouambi, Nadia; Bougheloum, Chafika; Messalhi, Abdelrani; Bououdina, Mohamed et al.

Ingår i The Journal of Physical Chemistry C, s. 15646-15651, 2018

• DOI för New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies

Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire

Benhouria, Y.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev et al.

Ingår i Physica A, s. 499-506, 2018

• DOI för Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire

In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping

Saraf, Deepashri; Chakraborty, Sudip; Kshirsagar, Anjali; Ahuja, Rajeev

Ingår i Nano Energy, s. 283-289, 2018

• DOI för In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping

Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene

Benhouria, Y.; Bouziani, I.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Journal of Magnetism and Magnetic Materials, s. 223-228, 2018

• DOI för Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene

Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response

Smazna, Daria; Rodrigues, Joana; Shree, Sindu; Postica, Vasile et al.

Ingår i Nanoscale, s. 10050-10062, 2018

• DOI för Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response

Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight

Jiang, Guanzhong; Qian, Zhao; Bououdina, Mohamed; Ahuja, Rajeev et al.

Ingår i Journal of Alloys and Compounds, s. 140-146, 2018

• DOI för Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight

The surface energy and stress of metals

Lee, J. -Y; Punkkinen, M. P. J.; Schönecker, S.; Nabi, Z. et al.

Ingår i Surface Science, s. 51-68, 2018

• DOI för The surface energy and stress of metals

Recombination energy for negatively charged excitons inside type-II core/shell spherical quantum dots

Chafai, A.; Essaoudi, I.; Ainane, A.; Dujardin, F. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 125-130, 2018

• DOI för Recombination energy for negatively charged excitons inside type-II core/shell spherical quantum dots

First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

Ouyang, Tianhong; Qian, Zhao; Ahuja, Rajeev; Liu, Xiangfa

Ingår i Applied Surface Science, s. 196-201, 2018

• DOI för First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications

Cheng, Kai; Guo, Yu; Han, Nannan; Jiang, Xue et al.

Ingår i Applied Physics Letters, 2018

• DOI för 2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

Jimlim, Pornmongkol; Kotmool, Komsilp; Pinsook, Udomsilp; Assabumrungrat, Suttichai et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 9488-9497, 2018

• DOI för Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys

Long, Debing; Li, Mingkai; Meng, Dongxue; Ahuja, Rajeev et al.

Ingår i Journal of Applied Physics, 2018

• DOI för Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys

Electron transport in NH3/NO2 sensed buckled antimonene

Srivastava, Anurag; Khan, Md. Shahzad; Ahuja, Rajeev

Ingår i Solid State Communications, s. 1-7, 2018

• DOI för Electron transport in NH3/NO2 sensed buckled antimonene

Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer

Pandey, Kavita; Singh, Deobrat; Gupta, S. K.; Yadav, Pankaj et al.

Ingår i Nano Energy, s. 287-297, 2018

• DOI för Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer

Adsorption characteristics of DNA nucleobases, aromatic amino acids and heterocyclic molecules on silicene and germanene monolayers

Hussain, Tanveer; Vovusha, Hakkim; Kaewmaraya, Thanayut; Amornkitbamrung, Vittaya et al.

Ingår i Sensors and actuators. B, Chemical, s. 2713-2720, 2018

• DOI för Adsorption characteristics of DNA nucleobases, aromatic amino acids and heterocyclic molecules on silicene and germanene monolayers

Magnetic order and phase diagram of magnetic alloy system: MgxNi1-xO alloy

Li, Mingkai; Long, Debing; Ahuja, Rajeev; He, Yunbin

Ingår i Physica Status Solidi (B), 2017

• DOI för Magnetic order and phase diagram of magnetic alloy system: MgxNi1-xO alloy

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

Chakraborty, Sudip; Xie, Wei; Mathews, Niripan; Sherburne, Matthew et al.

Ingår i ACS Energy Letters, s. 837-845, 2017

• DOI för Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

Role of relativity in high-pressure phase transitions of thallium

Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

Ingår i Scientific Reports, 2017

• DOI för Role of relativity in high-pressure phase transitions of thallium
• Ladda ner fulltext (pdf) av Role of relativity in high-pressure phase transitions of thallium

Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Naqvi, S. Rabab; Hussain, T.; Panigrahi, P.; Luo, Wei et al.

Ingår i RSC Advances, s. 8598-8605, 2017

• DOI för Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
• Ladda ner fulltext (pdf) av Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

Triana, Carlos A.; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Ingår i Scientific Reports, 2017

• DOI för Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
• Ladda ner fulltext (pdf) av Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

Yang, Xiao; Li, Huijian; Ahuja, Rajeev; Kang, Taewon et al.

Ingår i Scientific Reports, 2017

• DOI för Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
• Ladda ner fulltext (pdf) av Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

Theoretical investigation on thermodynamic properties of ZnO1-Te-x(x) alloys

Long, Debing; Li, Mingkai; Luo, Minghai; Zhu, Jiakun et al.

Ingår i Materials Research Express, 2017

• DOI för Theoretical investigation on thermodynamic properties of ZnO1-Te-x(x) alloys

Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 : A High Voltage Organic

Araujo, Rafael Barros Neves de Araujo; Banerjee, Amitava; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, 2017

The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field

Htoutou, K.; Oubelkacem, A.; Benhouria, Y.; Essaoudi, I. et al.

Ingår i Journal of Superconductivity and Novel Magnetism, s. 1247-1256, 2017

• DOI för The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field

Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries

Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3307-3314, 2017

• DOI för Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries

Revisiting Mg-Mg2Ni System from Electronic Perspective

Qian, Zhao; Guo, Weimin; Jiang, Guanzhong; Xu, Shaokun et al.

Ingår i Metals, 2017

• DOI för Revisiting Mg-Mg2Ni System from Electronic Perspective
• Ladda ner fulltext (pdf) av Revisiting Mg-Mg2Ni System from Electronic Perspective

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application

Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Ingår i Journal of Materials Chemistry A, s. 4430-4454, 2017

• DOI för Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application

Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage

Naqvi, Syeda Rabab; Rao, Gollu Sankar; Luo, Wei; Ahuja, Rajeev et al.

Ingår i ChemPhysChem, s. 513-518, 2017

• DOI för Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage

Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

Naqvi, Syeda Rabab; Hussain, T.; Luo, Wei; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, s. 7667-7676, 2017

• DOI för Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

Toward the Realization of 2D Borophene Based Gas Sensor

Shukla, Vivekanand; Wärnå, John; Jena, Naresh K.; Grigoriev, Anton et al.

Ingår i The Journal of Physical Chemistry C, s. 26869-26876, 2017

• DOI för Toward the Realization of 2D Borophene Based Gas Sensor

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

Mir, Showkat H.; Chakraborty, Sudip; Wärnå, John; Narayan, Som et al.

Ingår i Catalysis Science & Technology, s. 687-692, 2017

• DOI för A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na₂Fe(SO₄)₂·2H₂O based cathode materials

Watcharatharapong, Teeraphat; T-Thienprasert, Jiraroj; Barpanda, Prabeer; Ahuja, Rajeev et al.

Ingår i Journal of Materials Chemistry A, s. 21726-21739, 2017

• DOI för Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na₂Fe(SO₄)₂·2H₂O based cathode materials

Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor

Watcharatharapong, Teeraphat; Sundaram, Manickam Minakshi; Chakraborty, Sudip; Li, Dan et al.

Ingår i ACS Applied Materials and Interfaces, s. 17977-17991, 2017

• DOI för Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor

Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy

Philippe, Bertrand; Jacobsson, T. Jesper; Correa-Baena, Juan-Pablo; Jena, Naresh K. et al.

Ingår i The Journal of Physical Chemistry C, s. 26655-26666, 2017

• DOI för Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy
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Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing

Shukla, Vivekanand; Jena, Naresh K.; Grigoriev, Anton; Ahuja, Rajeev

Ingår i ACS Applied Materials and Interfaces, s. 39945-39952, 2017

• DOI för Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing

The Curious Case of Two Dimensional Si₂BN: A High-capacity Battery Anode Material

Shukla, Vivekanand; Araujo, Rafael Barros Neves de; Jena, Naresh K.; Ahuja, Rajeev

Ingår i Nano Energy, s. 251-260, 2017

• DOI för The Curious Case of Two Dimensional Si₂BN: A High-capacity Battery Anode Material

Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries

Jena, Naresh K.; Araujo, Rafael Barros Neves de; Shukla, Vivekanand; Ahuja, Rajeev

Ingår i ACS Applied Materials and Interfaces, s. 16148-16158, 2017

• DOI för Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries

Bromination-induced stability enhancement with a multivalley optical response signature in guanidinium [C(NH2)(3)](+)-based hybrid perovskite solar cells

Banerjee, Amitava; Chakraborty, Sudip; Ahuja, Rajeev

Ingår i Journal of Materials Chemistry A, s. 18561-18568, 2017

• DOI för Bromination-induced stability enhancement with a multivalley optical response signature in guanidinium [C(NH2)(3)](+)-based hybrid perovskite solar cells

Divulging the Hidden Capacity and Sodiation Kinetics of Na_xC₆Cl₄O₂: A High Voltage Organic Cathode for Sodium Rechargeable Batteries

Araujo, Rafael Barros Neves de; Banerjee, Amitava; Ahuja, Rajeev

Ingår i The Journal of Physical Chemistry C, s. 14027-14036, 2017

• DOI för Divulging the Hidden Capacity and Sodiation Kinetics of Na_xC₆Cl₄O₂: A High Voltage Organic Cathode for Sodium Rechargeable Batteries

Some hysteresis loop features of 2D magnetic spin-1 Ising nanoparticle: shape lattice and single-ion anisotropy effects

Bouhou, S.; El Hamri, M.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Zhongguó wùli xuékan, s. 2224-2235, 2017

• DOI för Some hysteresis loop features of 2D magnetic spin-1 Ising nanoparticle: shape lattice and single-ion anisotropy effects

Shallow donor inside core/shell spherical nanodot: Effect of nanostructure size and dielectric environment on energy spectrum

Chafai, A.; Dujardin, F.; Essaoudi, I.; Ainane, A. et al.

Ingår i Superlattices and Microstructures, s. 976-982, 2017

• DOI för Shallow donor inside core/shell spherical nanodot: Effect of nanostructure size and dielectric environment on energy spectrum

Hysteresis loop behaviors of a decorated double-walled cubic nanotube

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, A. et al.

Ingår i Physica. B, Condensed matter, s. 137-143, 2017

• DOI för Hysteresis loop behaviors of a decorated double-walled cubic nanotube

Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution

Hussain, Tanveer; Kaewmaraya, Thanayut; Khan, Mehwish; Chakraborty, Sudip et al.

Ingår i Nanotechnology, 2017

• DOI för Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution

Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength

Chafai, A.; Essaoudi, I.; Ainane, A.; Dujardin, F. et al.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, s. 96-99, 2017

• DOI för Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength

High performance material for hydrogen storage: Graphenelike Si2BN solid

Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Ahuja, Rajeev

Ingår i International journal of hydrogen energy, s. 22942-22952, 2017

• DOI för High performance material for hydrogen storage: Graphenelike Si2BN solid

Prediction of huge magnetic anisotropies in 5d transition metallocenes

Wang, Peng; Jiang, Xue; Hu, Jun; Huang, Xiaoming et al.

Ingår i Journal of Physics, 2017

• DOI för Prediction of huge magnetic anisotropies in 5d transition metallocenes

Promising optical characteristics of zinc peroxide from first-principles investigation

Bouibes, A.; Zaoui, A.; Luo, Wei; Ahuja, Rajeev

Ingår i Solid State Communications, s. 6-9, 2017

• DOI för Promising optical characteristics of zinc peroxide from first-principles investigation

Critical behavior of the resistivity of GaMnAs near the Curie temperature

Yuldashev, Sh. U.; Yunusov, Z. A.; Kwon, Y. H.; Lee, S. H. et al.

Ingår i Solid State Communications, s. 38-41, 2017

• DOI för Critical behavior of the resistivity of GaMnAs near the Curie temperature

Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure

Sun, Weiwei; Luo, Wei; Feng, Qingguo; Ahuja, Rajeev

Ingår i Physical Review B, 2017

• DOI för Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure

Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study

Benhouria, Y.; Oubelkacem, A.; Essaoudi, I.; Ainane, A. et al.

Ingår i Journal of Superconductivity and Novel Magnetism, s. 839-844, 2017

• DOI för Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study

Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots

Jain, Anupriya; Jain, Anita; Panwar, Sanjay; Singh, Rajan et al.

Ingår i Journal of materials science. Materials in electronics, s. 1931-1937, 2017

• DOI för Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots

Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release

Qian, Zhao; Raghubanshi, Himanshu; Hudson, M. Sterlin Leo; Srivastava, O. N. et al.

Ingår i Chemical Physics Letters, s. 110-114, 2017

• DOI för Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release

Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes

Dwibedi, Debasmita; Gond, Ritambhara; Dayamani, Allumolu; Araujo, Rafael B. et al.

Ingår i Dalton Transactions, s. 55-63, 2017

• DOI för Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes

Unsaturated surface in CO saturation

Li, Jibiao; Ahuja, Rajeev

Ingår i Surface and Interface Analysis, s. 892-897, 2017

• DOI för Unsaturated surface in CO saturation

Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase: a prospective cathode material for lithium-ion battery

Ragupathi, V.; Safiq, M.; Panigrahi, P.; Hussain, Tanveer et al.

Ingår i Ionics (Kiel), s. 1645-1653, 2017

• DOI för Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase: a prospective cathode material for lithium-ion battery

Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights

Gond, Ritambhara; Meena, Sher Singh; Yusuf, S. M.; Shukla, Vivekanand et al.

Ingår i Inorganic Chemistry, s. 5918-5929, 2017

• DOI för Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights

Stability of Ar(H₂)₂ to 358 GPa

Ji, Cheng; Goncharov, Alexander F.; Shukla, Vivekanand; Jena, Naresh K. et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 3596-3600, 2017

• DOI för Stability of Ar(H₂)₂ to 358 GPa

Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor

Parlak, Onur; Mishra, Yogendra Kumar; Grigoriev, Anton; Mecklenburg, Matthias et al.

Ingår i Nano Energy, s. 570-577, 2017

• DOI för Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor

Monte Carlo simulation of dielectric properties of a mixed spin-3/2 and spin-5/2 Ising ferrielectric nanowires

Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid; Ahuja, Rajeev et al.

Ingår i Ferroelectrics (Print), s. 58-68, 2017

• DOI för Monte Carlo simulation of dielectric properties of a mixed spin-3/2 and spin-5/2 Ising ferrielectric nanowires

Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Physica. B, Condensed matter, s. 51-60, 2017

• DOI för Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure

Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants

Islam, Muhammed Shafiqul; Hussain, Tanveer; Rao, G. S.; Panigrahi, P. et al.

Ingår i Sensors and actuators. B, Chemical, s. 317-321, 2016

• DOI för Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants

Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals

Ozaki, N.; Nellis, W. J.; Mashimo, T.; Ramzan, Muhammad et al.

Ingår i Scientific Reports, 2016

• DOI för Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals
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Role of vacancies, light elements and rare-earth metals doping in CeO2

Shi, H.; Hussain, T.; Ahuja, Rajeev; Kang, T. W. et al.

Ingår i Scientific Reports, 2016

• DOI för Role of vacancies, light elements and rare-earth metals doping in CeO2
• Ladda ner fulltext (pdf) av Role of vacancies, light elements and rare-earth metals doping in CeO2

Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3

Kumavat, Sandip; Chakraborty, Sudip; Rahane, Amol B.; Deshpande, Mrinalini D. et al.

Ingår i RSC Advances, s. 72537-72543, 2016

• DOI för Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir, Showkat H.; Jha, Prakash C.; Islam, Muhammed Shafiqul; Banarjee, Amitava et al.

Ingår i Scientific Reports, 2016

• DOI för Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
• Ladda ner fulltext (pdf) av Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Hysteresis loops and dielectric properties of compositionally graded (Ba,Sr)TiO3 thin films described by the transverse Ising model

Benhouria, Y.; Essaoudi, I.; Ainane, Abdelmajid; Ahuja, Rajeev et al.

Ingår i Zhongguó wùli xuékan, s. 533-544, 2016

• DOI för Hysteresis loops and dielectric properties of compositionally graded (Ba,Sr)TiO3 thin films described by the transverse Ising model

Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction

Mir, Showkat H.; Chakraborty, Sudip; Jha, Prakash C.; Wärnå, John et al.

Ingår i Applied Physics Letters, 2016

• DOI för Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction

Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices

Minakshi, Manickam; Mitchell, David; Jones, Rob; Alenazey, Feraih et al.

Ingår i Nanoscale, s. 11291-11305, 2016

• DOI för Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices

Unveiling the thermodynamic and kinetic properties of Na_xFe(SO₄)₂ (x = 0–2): toward a high-capacity and low-cost cathode material

Banerjee, Amitava; Araujo, Rafael B.; Ahuja, Rajeev

Ingår i Journal of Materials Chemistry A, s. 17960-17969, 2016

• DOI för Unveiling the thermodynamic and kinetic properties of Na_xFe(SO₄)₂ (x = 0–2): toward a high-capacity and low-cost cathode material
• Ladda ner fulltext (pdf) av Unveiling the thermodynamic and kinetic properties of Na_xFe(SO₄)₂ (x = 0–2): toward a high-capacity and low-cost cathode material

Investigation of a core/shell Ising nanoparticle: Thermal and magnetic properties

Bouhou, S.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev

Ingår i Physica. B, Condensed matter, s. 124-132, 2016

• DOI för Investigation of a core/shell Ising nanoparticle: Thermal and magnetic properties

Magnetic properties of a diluted spin-1/2 Ising nanocube

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Physica A, s. 385-398, 2016

• DOI för Magnetic properties of a diluted spin-1/2 Ising nanocube

Predicting electrochemical properties and ionic diffusion in Na2+2xMn2-x(SO4)(3): crafting a promising high voltage cathode material

Araujo, Rafael B.; Islam, Muhammed Shafiqul; Chakraborty, Sudip; Ahuja, R.

Ingår i Journal of Materials Chemistry A, s. 451-457, 2016

• DOI för Predicting electrochemical properties and ionic diffusion in Na2+2xMn2-x(SO4)(3): crafting a promising high voltage cathode material

Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Araujo, Rafael B.; Chakraborty, Sudip; Barpanda, Prabeer; Ahuja, Rajeev

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 9658-9665, 2016

• DOI för Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Rare earth functionalization effect in optical response of ZnO nano clusters

Mahabal, Manasi S.; Deshpande, Mrinalini D.; Chakraborty, Sudip; Kang, Tae Won et al.

Ingår i European Physical Journal D, 2016

• DOI för Rare earth functionalization effect in optical response of ZnO nano clusters

Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)(3) Sodium Insertion Compound: Structural, Electronic, and Magnetic Insights

Dwibedi, Debasmita; Ling, Chris D.; Araujo, Rafael B.; Chakraborty, Sudip et al.

Ingår i ACS Applied Materials and Interfaces, s. 6982-6991, 2016

• DOI för Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)(3) Sodium Insertion Compound: Structural, Electronic, and Magnetic Insights

Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74

Suksaengrat, Pitphichaya; Amornkitbamrung, Vittaya; Srepusharawoot, Pornjuk; Ahuja, Rajeev

Ingår i ChemPhysChem, s. 879-884, 2016

• DOI för Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74

Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture

Rao, G. S.; Hussain, Tanveer; Islam, Muhammed Shafiqul; Sagynbaeva, M. et al.

Ingår i Nanotechnology, 2016

• DOI för Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture

Phase diagrams of a transverse cubic nanowire with diluted surface shell

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Ingår i Applied Physics A, 2016

• DOI för Phase diagrams of a transverse cubic nanowire with diluted surface shell

Evaluating bulk Nb2O2F3 for Li-battery electrode applications

Araujo, Rafael B.; Ahuja, Rajeev

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3530-3535, 2016

• DOI för Evaluating bulk Nb2O2F3 for Li-battery electrode applications

Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene

Rupp, Caroline J.; Chakraborty, Sudip; Anversa, Jonas; Baierle, Rogerio J. et al.

Ingår i ACS Applied Materials and Interfaces, s. 1536-1544, 2016

• DOI för Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene

First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage

Banerjee, Paramita; Pathak, Biswarup; Ahuja, Rajeev; Das, G. P.

Ingår i International journal of hydrogen energy, s. 14437-14446, 2016

• DOI för First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage