Rajeev Ahuja

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

Part of Materials Horizons, p. 6271-6282, 2025

• DOI for 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.

Part of Small, 2025

• DOI for 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

Part of Nano Letters, p. 7378-7384, 2025

• DOI for 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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 11017-11024, 2025

• DOI for Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide
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Topological and superconducting states in monolayer CrH2

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Part of Journal of Physics, 2025

• DOI for Topological and superconducting states in monolayer CrH2
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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

Part of Materials Horizons, p. 6271-6282, 2025

• DOI for 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.

Part of Small, 2025

• DOI for 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

Part of Nano Letters, p. 7378-7384, 2025

• DOI for 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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 11017-11024, 2025

• DOI for Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide
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Topological and superconducting states in monolayer CrH2

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Part of Journal of Physics, 2025

• DOI for Topological and superconducting states in monolayer CrH2
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Designing a sensor based on a π-conjugated 6-membered boron ring and its properties

Zhang, Zihan; Ahuja, Rajeev; Luo, Wei

Part of Physical Review Materials, 2025

• DOI for Designing a sensor based on a π-conjugated 6-membered boron ring and its properties
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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.

Part of Computational and Theoretical Chemistry, 2025

• DOI for 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.

Part of Applied Surface Science, 2025

• DOI for 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.

Part of Progress in Natural Science, p. 385-395, 2025

• DOI for 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.

Part of Applied Physics A, 2025

• DOI for 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

Part of Sustainable Energy & Fuels, p. 2333-2339, 2025

• DOI for 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.

Part of Journal of the Indian Chemical Society, 2025

• DOI for 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.

Part of Computational materials science, 2025

• DOI for 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

Part of ACS Applied Bio Materials, p. 2015-2026, 2025

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

Part of Journal of Alloys and Compounds, 2025

• DOI for 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.

Part of Acta Materialia, 2025

• DOI for 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.

Part of COMPUTATIONAL CONDENSED MATTER, 2025

• DOI for 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

Part of Nano Energy, 2025

• DOI for 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.

Part of Journal of Physics, 2025

• DOI for 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.

Part of Nano-Micro Letters, 2025

• DOI for Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery
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The Merits of a Folded Graphene Nanodevice for Reliable DNA Sequencing

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

Part of ACS Applied Electronic Materials, p. 5986-5996, 2024

• DOI for 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.

Part of ACS Energy Letters, p. 85-93, 2024

• DOI for 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

Part of Nanoscale Advances, p. 3695-3698, 2024

• DOI for Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis
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Photo-assisted uranium extraction based on heterogeneous catalysts

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

Part of Science Bulletin, p. 3800-3805, 2024

• DOI for Photo-assisted uranium extraction based on heterogeneous catalysts
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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.

Part of Journal of Materials Chemistry A, p. 26800-26808, 2024

• DOI for 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

Part of ACS Applied Energy Materials, p. 5071-5080, 2024

• DOI for 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.

Part of International journal of hydrogen energy, p. 548-561, 2024

• DOI for 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

Part of The Journal of Physical Chemistry C, p. 13539-13549, 2024

• DOI for 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.

Part of Physica. B, Condensed matter, 2024

• DOI for 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.

Part of Ceramics International, p. 19060-19066, 2024

• DOI for 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.

Part of Advanced Energy & Sustainability Research, 2024

• DOI for Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study
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Enhancement of superconductivity in Zr₂S₂C arising from phonon softening on transition from bulk to monolayer

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Part of Journal of Physics, 2024

• DOI for 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.

Part of Journal of Applied Physics, 2024

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

Part of Applied Surface Science, 2024

• DOI for Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination
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Design of 2D half-metallic CoAl₂S₄ with robust ferromagnetism and high Curie temperature

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

Part of Journal of Magnetism and Magnetic Materials, 2024

• DOI for 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.

Part of Journal of Materials Chemistry C, p. 2156-2164, 2024

• DOI for 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

Part of Journal of Physics, 2024

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

Part of Scientific Reports, 2024

• DOI for Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping
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Van Hove singularity driven enhancement of superconductivity in two-dimensional tungsten monofluoride (WF)

Jamwal, Prarena; Ahuja, Rajeev; Kumar, Rakesh

Part of Journal of Physics, 2024

• DOI for 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.

Part of Nano Energy, 2024

• DOI for 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.

Part of Journal of Physics D, 2024

• DOI for 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.

Part of Journal of Physics, 2024

• DOI for 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.

Part of Optical materials (Amsterdam), 2024

• DOI for 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.

Part of Chemical Engineering Journal, 2024

• DOI for Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
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Temperature stable dielectric properties of Mg2TiO4-MgTiO3-CaTiO3 ceramics over a wide temperature range

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

Part of Ceramics International, p. 1997-2006, 2023

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

Configuration stability and physical properties of new diamondene structure

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

Part of Materials Today Communications, 2023

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

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.

Part of The European Physical Journal Plus, 2023

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

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.

Part of Journal of Physics and Chemistry of Solids, 2023

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

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

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

Part of International journal of hydrogen energy, p. 16769-16778, 2023

• DOI for Superconducting state of the van der Waals layered PdH2 structure at high pressure
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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.

Part of Applied Surface Science Advances, 2023

• DOI for Pinning of graphene for conformal wrinkling over a soft corrugated substrate through prestretch-release process
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On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components

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

Part of Heliyon, 2023

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

Part of Progress in nuclear energy (New series), 2023

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

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

Yang, Xiaoyong; Ahuja, Rajeev; Luo, Wei

Part of Nano Energy, 2023

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

Part of International journal of hydrogen energy, p. 10545-10554, 2023

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

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

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

Part of Journal of Physics, 2023

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

Part of Scientific Reports, 2023

• DOI for Phonon-mediated superconductivity in Mg_1-xMo_xB₂ compounds: a crystal prediction via cluster expansion and particle-swarm optimization
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3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application

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

Part of Materials Today Chemistry, 2023

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

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

Part of Physica. B, Condensed matter, 2023

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

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

Pandey, Mukesh; Ahuja, Rajeev; Kumar, Rakesh

Part of Nanotechnology, 2023

• DOI for Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate
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Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response

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

Part of Cells, 2023

• DOI for Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response
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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.

Part of Advanced Electronic Materials, 2023

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

Part of Inorganic Chemistry, p. 15605-15615, 2023

• DOI for 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

Part of International journal of hydrogen energy, p. 35542-35551, 2023

• DOI for 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

Part of Nanoscale Advances, p. 6617-6625, 2023

• DOI for Viscous fingering instabilities in spontaneously formed blisters of MoS₂ multilayers
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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.

Part of Carbon, 2023

• DOI for 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.

Part of Energy & Fuels, p. 15116-15126, 2023

• DOI for 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

Part of Physics Letters A, 2023

• DOI for Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure
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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.

Part of Journal of Materials Chemistry A, p. 12223-12235, 2023

• DOI for 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.

Part of MICRO AND NANOSTRUCTURES, 2023

• DOI for 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.

Part of Optical and quantum electronics, 2023

• DOI for 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.

Part of Applied Catalysis B, 2023

• DOI for 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.

Part of Scientific Reports, 2023

• DOI for Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra
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Janus Ga2SeTe and In2SeTe nanosheets: Excellent photocatalysts for hydrogen production under neutral pH

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

Part of International journal of hydrogen energy, p. 16358-16369, 2023

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 3975-3986, 2023

• DOI for 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.

Part of Nano Energy, 2023

• DOI for 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.

Part of Journal of The American Ceramic Society, p. 1287-1298, 2023

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 2227-2233, 2023

• DOI for 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.

Part of International journal of hydrogen energy, p. 4006-4015, 2023

• DOI for 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

Part of COMPUTATIONAL CONDENSED MATTER, 2023

• DOI for 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.

Part of Materials Chemistry and Physics, 2023

• DOI for 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.

Part of Materials Chemistry and Physics, 2023

• DOI for 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.

Part of Applied Surface Science, 2023

• DOI for 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.

Part of Journal of Science, 2022

• DOI for Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis
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Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)

Majumdar, Arnab; Ahuja, Rajeev

Part of Applied Materials Today, 2022

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

Part of Surfaces and Interfaces, 2022

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

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

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

Part of Journal of Alloys and Compounds, 2022

• DOI for 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.

Part of Journal of Electroceramics, p. 117-126, 2022

• DOI for 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

Part of Nanotechnology, 2022

• DOI for 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.

Part of Green Chemistry, p. 1190-1210, 2022

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

Part of Journal of Materials Chemistry A, p. 1569-1578, 2022

• DOI for 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.

Part of Nanoscale Advances, p. 884-893, 2022

• DOI for Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces
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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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 17862-17869, 2022

• DOI for 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.

Part of Materials Today Chemistry, 2022

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 14236-14244, 2022

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

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

Part of Electrochimica Acta, 2022

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

Part of Scientific Reports, 2022

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

Part of Scientific Reports, 2022

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

Part of Scientific Reports, 2022

• DOI for Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells
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Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

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

Part of Physical Review B, 2022

• DOI for 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.

Part of Journal of The American Ceramic Society, p. 4974-4985, 2022

• DOI for 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.

Part of Journal of The American Ceramic Society, p. 553-563, 2022

• DOI for 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.

Part of Frontiers in Cardiovascular Medicine, 2022

• DOI for Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
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Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors

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

Part of ChemPlusChem, 2022

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

Part of Advanced Theory and Simulations, 2022

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

Part of Crystal Growth & Design, p. 54-59, 2022

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, 2022

• DOI for 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.

Part of International journal of hydrogen energy, p. 18763-18771, 2022

• DOI for 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.

Part of Materials Science in Semiconductor Processing, 2022

• DOI for 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.

Part of Materials Today Advances, 2022

• DOI for 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
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Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)

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

Part of Materials Today Energy, 2022

• DOI for Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)
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Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium

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

Part of Nano Energy, 2022

• DOI for 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.

Part of Nano Energy, 2022

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

Part of Journal of Alloys and Compounds, 2022

• DOI for 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.

Part of Computational materials science, 2022

• DOI for 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

Part of Solid State Communications, 2022

• DOI for 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.

Part of Superlattices and Microstructures, 2022

• DOI for First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
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Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite

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

Part of Progress in nuclear energy (New series), 2022

• DOI for 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, 2022

• DOI for 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.

Part of Applied Surface Science, 2022

• DOI for 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.

Part of Antiviral Research, 2022

• DOI for 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.

Part of Applied Surface Science, 2022

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

Part of Chemical Physics, 2022

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 40761-40770, 2022

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 8025-8035, 2022

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

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

Part of Scientific Reports, 2022

• DOI for Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer
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Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH₅

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

Part of International Journal of Energy Research, p. 24064-24073, 2022

• DOI for 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.

Part of Journal of Earth System Science, 2022

• DOI for 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.

Part of International journal of hydrogen energy, p. 3022-3032, 2022

• DOI for 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.

Part of Energy & Fuels, p. 7087-7095, 2022

• DOI for 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

Part of ACS Applied Energy Materials, p. 2300-2307, 2022

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

Part of ACS Applied Materials and Interfaces, p. 47262-47271, 2022

• DOI for 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.

Part of ACS Applied Nano Materials, p. 2984-2993, 2022

• DOI for 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.

Part of International journal of hydrogen energy, p. 33391-33402, 2022

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 20616-20625, 2022

• DOI for 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

Part of ACS Applied Nano Materials, p. 10572-10582, 2022

• DOI for 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.

Part of Scientific Reports, 2022

• DOI for Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer
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Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer

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

Part of Energy Technology, 2022

• DOI for Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer
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Stability of and conduction in single-walled Si2BN nanotubes

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

Part of Physical Review Materials, 2022

• DOI for Stability of and conduction in single-walled Si2BN nanotubes
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Stacked Si2BN monolayers as ultra-high-capacity anode material for divalent Mg-ion batteries

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

Part of FlatChem, 2022

• DOI for 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.

Part of Materials Today, p. 250-253, 2022

• DOI for 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.

Part of International journal of hydrogen energy, p. 10654-10664, 2022

• DOI for 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.

Part of RSC Advances, p. 26808-26814, 2022

• DOI for Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion
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Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer

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

Part of New Journal of Chemistry, p. 2245-2258, 2022

• DOI for 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.

Part of Journal of Solid State Chemistry, 2022

• DOI for 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

Part of New Journal of Chemistry, p. 13752-13765, 2022

• DOI for 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

Part of Journal of Physical Chemistry A, p. 1345-1359, 2022

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

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.

Part of ACS Applied Electronic Materials, p. 733-742, 2021

• DOI for Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping
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Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure

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

Part of Physica Status Solidi (B), 2021

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

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

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

Part of Nanomedicine, p. 307-322, 2021

• DOI for 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.

Part of Journal of Molecular Biology, 2021

• DOI for 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.

Part of ACR Open Rheumatology, p. 642-653, 2021

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

Part of Ceramics International, p. 10006-10012, 2021

• DOI for 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.

Part of The Journal of Physical Chemistry Letters, p. 1876-1884, 2021

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

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.

Part of MATERIALS TODAY BIO, 2021

• DOI for Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction
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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

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

Part of The Journal of Physical Chemistry C, p. 1723-1730, 2021

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

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.

Part of The Journal of Physical Chemistry C, p. 22360-22369, 2021

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

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

Part of Journal of Chemical Physics, 2021

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

Part of Journal of Applied Physics, 2021

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

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

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

Part of Langmuir, p. 2476-2484, 2021

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

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

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

Part of Langmuir, p. 553-560, 2021

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

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

Part of The Journal of Physical Chemistry C, p. 3631-3639, 2021

• DOI for Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations
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Metallic one-dimensional heterostructure for gas molecule sensing

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

Part of Scientific Reports, 2021

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High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

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

Part of Scientific Reports, 2021

• DOI for High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
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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.

Part of Scientific Reports, 2021

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

Part of Physical Review B, 2021

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

Polypeptoid Material as an Anchoring Material for Li-S Batteries

Singh, Deobrat; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 13070-13076, 2021

• DOI for Polypeptoid Material as an Anchoring Material for Li-S Batteries
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Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer

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

Part of Journal of Materials Science, p. 3846-3860, 2021

• DOI for 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.

Part of Scientific Reports, 2021

• DOI for Coexisting commensurate and incommensurate charge ordered phases in CoO
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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.

Part of ACS Applied Energy Materials, p. 7900-7910, 2021

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

Part of ACS Applied Materials and Interfaces, p. 56116-56130, 2021

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

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

Part of Nano Energy, 2021

• DOI for 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.

Part of Nano Energy, 2021

• DOI for 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

Part of Materials Today Communications, 2021

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

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.

Part of ACS Applied Energy Materials, p. 3891-3904, 2021

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

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.

Part of Computational materials science, 2021

• DOI for 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.

Part of Computational materials science, 2021

• DOI for 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.

Part of Computational materials science, 2021

• DOI for 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.

Part of Catalysis Today, p. 189-195, 2021

• DOI for 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

Part of Catalysis Today, p. 14-25, 2021

• DOI for 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.

Part of Applied Surface Science, 2021

• DOI for 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.

Part of Applied Surface Science, 2021

• DOI for 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.

Part of Applied Surface Science, 2021

• DOI for 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

Part of Applied Surface Science, 2021

• DOI for 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.

Part of Applied Surface Science, 2021

• DOI for 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.

Part of International journal of hydrogen energy, p. 19988-19997, 2021

• DOI for 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.

Part of International journal of hydrogen energy, p. 7371-7380, 2021

• DOI for 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

Part of International journal of hydrogen energy, p. 20586-20593, 2021

• DOI for 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.

Part of Journal of Power Sources, 2021

• DOI for Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries
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Novel green phosphorene as a superior chemical gas sensing material

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

Part of Journal of Hazardous Materials, 2021

• DOI for 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.

Part of Journal of Catalysis, p. 18-31, 2021

• DOI for 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.

Part of Sustainable Energy & Fuels, p. 564-574, 2021

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

Part of RSC Advances, p. 35982-35987, 2021

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 23625-23642, 2021

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 6469-6475, 2021

• DOI for 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

Part of Journal of Materials Chemistry A, p. 20356-20361, 2021

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 21291-21301, 2021

• DOI for 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.

Part of Green Chemistry, p. 3439-3458, 2021

• DOI for 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

Part of Journal of Computational Chemistry, p. 1944-1958, 2021

• DOI for 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.

Part of Catalysis Science & Technology, p. 4996-5013, 2021

• DOI for 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.

Part of Small, 2021

• DOI for Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules
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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.

Part of Physica. B, Condensed matter, 2021

• DOI for 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, 2021

• DOI for 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.

Part of Nanomaterials, 2021

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

Part of Journal of materials science. Materials in electronics, p. 24910-24929, 2021

• DOI for 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

Part of Materials Research Express, 2021

• DOI for 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.

Part of Advanced Electronic Materials, 2021

• DOI for 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.

Part of Superlattices and Microstructures, 2021

• DOI for 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

Part of Energy & Fuels, p. 12688-12699, 2021

• DOI for 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

Part of Energy & Fuels, p. 6282-6288, 2021

• DOI for 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.

Part of Energy & Fuels, p. 9001-9009, 2021

• DOI for Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries
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Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space

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

Part of ACS Omega, p. 33240-33252, 2021

• DOI for Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space
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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

Part of ACS Applied Materials and Interfaces, p. 56254-56264, 2021

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

Part of Wuli xuebao, 2021

• DOI for 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.

Part of New Journal of Chemistry, p. 3892-3900, 2021

• DOI for Hydrogenation and oxidation enhances the thermoelectric performance of Si₂BN monolayer
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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.

Part of Current applied physics, p. 50-57, 2021

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

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.

Part of Applied Materials Today, 2020

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

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.

Part of Surfaces and Interfaces, 2020

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

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

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

Part of Science Advances, 2020

• DOI for Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
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Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight

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

Part of Chemical Physics Letters, 2020

• DOI for 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

Part of The European Physical Journal Plus, 2020

• DOI for 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

Part of Scientific Reports, 2020

• DOI for Mechanical and electronic properties of van der Waals layered hcp PdH2
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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.

Part of Journal of Alloys and Compounds, 2020

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

2D g-C3N4 monolayer for amino acids sequencing

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

Part of Applied Surface Science, 2020

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

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6706-6715, 2020

• DOI for Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer
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The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices

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

Part of Materials Today Physics, 2020

• DOI for 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.

Part of Scientific Reports, 2020

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

Part of Advanced Theory and Simulations, 2020

• DOI for 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.

Part of Sustainability, 2020

• DOI for Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration
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Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene

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

Part of Nanoscale Advances, p. 2410-2421, 2020

• DOI for 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

Part of Nanoscale Advances, p. 1493-1501, 2020

• DOI for Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy
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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.

Part of Physics of the Earth and Planetary Interiors, 2020

• DOI for 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

Part of ChemCatChem, p. 6013-6023, 2020

• DOI for Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst
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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

Part of ACS Applied Energy Materials, p. 12385-12399, 2020

• DOI for 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

Part of RESULTS IN PHYSICS, 2020

• DOI for First-principles calculations into LiAl(NH2)(4) and its derivative hydrides for potential sodium storage
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Promising high-temperature thermoelectric response of bismuth oxybromide

Singh, Deobrat; Sajjad, Muhammad; Larsson, J. Andreas; Ahuja, Rajeev

Part of RESULTS IN PHYSICS, 2020

• DOI for Promising high-temperature thermoelectric response of bismuth oxybromide
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Excitonic effects in the optoelectronic properties of graphene-like BC monolayer

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

Part of Optical materials (Amsterdam), 2020

• DOI for 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.

Part of Journal of Applied Physics, 2020

• DOI for 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

Part of Nanomaterials, 2020

• DOI for Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer
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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

Part of Journal of Materials Chemistry C, p. 16392-16403, 2020

• DOI for Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS₃ (A = Mg, Ca, Sr and Ba) under pressure
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First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters

Liang, Qi; Nie, Xi; Du, Wenzheng; Zhang, Pengju et al.

Part of Nanomaterials, 2020

• DOI for First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters
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Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature

Anikina, Ekaterina; Banerjee, Amitava; Beskachko, Valery; Ahuja, Rajeev

Part of Sustainable Energy & Fuels, p. 691-699, 2020

• DOI for Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature

Two-dimensional boron monochalcogenide monolayer for thermoelectric material

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

Part of Sustainable Energy & Fuels, p. 2363-2369, 2020

• DOI for Two-dimensional boron monochalcogenide monolayer for thermoelectric material
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Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration

Anikina, Ekaterina; Hussain, Tanveer; Beskachko, Valery; Ahuja, Rajeev

Part of Sustainable Energy & Fuels, p. 5578-5587, 2020

• DOI for Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration

Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

Khossossi, Nabil; Benhouria, Younes; Naqvi, S. Rabab; Panda, Pritam Kumar et al.

Part of Sustainable Energy & Fuels, p. 4538-4546, 2020

• DOI for Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide

HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Berwanger, Mailing; Ahuja, Rajeev; Piquini, Paulo Cesar

Part of Catalysts, 2020

• DOI for HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study
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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.

Part of Physical Review Materials, 2020

• DOI for Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials: The case of 2H-NbS2 and 2H-NbSe2

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.

Part of ACS Applied Energy Materials, p. 7306-7317, 2020

• DOI for Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries

Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide

Majumdar, Arnab; Chowdhury, Suman; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 9315-9325, 2020

• DOI for Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide

Ultrathin nanowire PdX₂ (X = P, As): stability, electronic transport and thermoelectric properties

Bhuyan, Prabal Dev; Sonvane, Yogesh; Gajjar, P. N.; Ahuja, Rajeev et al.

Part of New Journal of Chemistry, p. 15617-15624, 2020

• DOI for Ultrathin nanowire PdX₂ (X = P, As): stability, electronic transport and thermoelectric properties

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.

Part of Physica. E, Low-Dimensional systems and nanostructures, 2020

• DOI for Carbides-anti-perovskites Mn₃(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration

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.

Part of Applied Surface Science, 2020

• DOI for Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study
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Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage

Yuksel, Recep; Buyukcakir, Onur; Panda, Pritam Kumar; Lee, Sun Hwa et al.

Part of Advanced Functional Materials, 2020

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 46212-46219, 2020

• DOI for High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)
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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.

Part of ACS Applied Materials and Interfaces, p. 44815-44829, 2020

• DOI for 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

Part of The Journal of Physical Chemistry C, p. 22173-22184, 2020

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 21818-21828, 2020

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 9055-9063, 2020

• DOI for 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.

Part of Applied Surface Science, 2020

• DOI for 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

p. 22848-22854, 2020

• DOI for 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

Part of Physical Review B, 2020

• DOI for Optical excitations and thermoelectric properties of two-dimensional holey graphene
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Tunning Hydrogen Storage Properties of Carbon Ene-Yne Nanosheets through Selected Foreign Metal Functionalization

Anikina, Ekaterina; Hussain, Tanveer; Beskachko, Valery; Bae, Hyeonhu et al.

Part of The Journal of Physical Chemistry C, p. 16827-16837, 2020

• DOI for 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

Part of Journal of Physics and Chemistry of Solids, 2020

• DOI for 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.

Part of Computational materials science, 2020

• DOI for Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance
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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.

Part of The Journal of Physical Chemistry C, p. 13609-13617, 2020

• DOI for 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
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Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X=Sb, Bi) under compression: A comparative theoretical insight

Majumdar, Arnab; Chakraborty, Sudip; Ahuja, Rajeev

Part of Journal of Applied Physics, 2020

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 14804-14810, 2020

• DOI for Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

Panigrahi, Puspamitra; Kumar, Ashok; Bae, Hyeonhu; Lee, Hoonkyung et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 15675-15682, 2020

• DOI for Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials

Yang, Xiaoyong; Luo, Wei; Ahuja, Rajeev

Part of Nano Energy, 2020

• DOI for Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials

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.

Part of Catalysis Science & Technology, p. 3279-3289, 2020

• DOI for Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials
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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.

Part of Inorganic Chemistry, p. 7727-7738, 2020

• DOI for Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides

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

Part of Materials Today Energy, 2020

• DOI for Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency
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Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer

Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Ahuja, Rajeev

Part of New Journal of Chemistry, p. 7932-7940, 2020

• DOI for Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer
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Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities

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

Part of Journal of Applied Physics, 2020

• DOI for Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities
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Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen

Ji, Cheng; Li, Bing; Liu, Wenjun; Smith, Jesse S. et al.

Part of MATTER AND RADIATION AT EXTREMES, 2020

• DOI for Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen
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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.

Part of Superlattices and Microstructures, 2020

• DOI for Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion

Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field

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

Part of International journal of hydrogen energy, p. 12384-12393, 2020

• DOI for Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field
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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.

Part of Carbon, p. 213-223, 2020

• DOI for Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

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.

Part of New Journal of Chemistry, p. 3777-3785, 2020

• DOI for Carbon-phosphide monolayer with high carrier mobility and perceptible I-V response for superior gas sensing

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.

Part of Dalton Transactions, p. 3580-3591, 2020

• DOI for Room-temperature conversion of Cu_2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO₂

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.

Part of The Journal of Physical Chemistry C, p. 7884-7892, 2020

• DOI for Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction
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A comparative theoretical investigation of optoelectronic and mechanical properties of KYS₂ and KLaS₂

Allal, Adel; Halit, Mohamed; Saib, Salima; Azzouz, Lahcene et al.

Part of Materials Science in Semiconductor Processing, 2020

• DOI for 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.

Part of Applied Surface Science, 2020

• DOI for 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.

Part of Materials Science & Engineering, 2020

• DOI for 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.

Part of Optical materials (Amsterdam), 2020

• DOI for 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.

Part of Revista mexicana de física, p. 121-126, 2020

• DOI for 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.

Part of Journal of Superconductivity and Novel Magnetism, p. 817-824, 2020

• DOI for 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.

Part of Physica Scripta, 2020

• DOI for 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.

Part of International journal of hydrogen energy, p. 3035-3045, 2020

• DOI for 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

Part of Applied Surface Science, 2020

• DOI for 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.

Part of Nanoscale, p. 669-686, 2020

• DOI for 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.

Part of Chemistry of Materials, p. 459-467, 2020

• DOI for 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

Part of Journal of CO2 Utilization, p. 1-13, 2020

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, 2020

• DOI for 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.

Part of Applied Materials Today, p. 193-203, 2019

• DOI for 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.

Part of Nanoscale, p. 6571-6575, 2019

• DOI for 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.

Part of Materials, 2019

• DOI for Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage
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Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

Panigrahi, Puspamitra; Hussain, Tanveer; Karton, Amir; Ahuja, Rajeev

Part of ACS Sensors, p. 2646-2653, 2019

• DOI for 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.

Part of Inorganic Chemistry, p. 12040-12052, 2019

• DOI for Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3

Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices

Singh, D.; Gupta, Sanjeev K.; Lukacevic, Igor; Muzevic, Matko et al.

Part of Scientific Reports, 2019

• DOI for Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices
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MD study of C diffusion in WC/W interfaces observed in cemented carbides

Edin, Emil; Blomqvist, Andreas; Lattemann, Martina; Luo, Wei et al.

Part of International journal of refractory metals & hard materials, 2019

• DOI for MD study of C diffusion in WC/W interfaces observed in cemented carbides

Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure

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

Part of Scientific Reports, 2019

• DOI for Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure
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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.

Part of Nanoscale Advances, p. 565-580, 2019

• DOI for Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage
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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.

Part of Nanoscale, p. 6571-6575, 2019

• DOI for A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor
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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.

Part of Computational materials science, p. 236-243, 2019

• DOI for 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.

Part of Nanomaterials, 2019

• DOI for Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight
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Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence

Singh, Deobrat; Chakraborty, Sudip; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 8441-8448, 2019

• DOI for Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence

Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2

Singh, D.; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 6891-6903, 2019

• DOI for Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2

Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation-Mixed Halide Hybrid Perovskites

Banerjee, Amitava; Chakraborty, Sudip; Ahuja, Rajeev

Part of ACS Applied Energy Materials, p. 6990-6997, 2019

• DOI for 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.

Part of ACS Applied Energy Materials, p. 5074-5082, 2019

• DOI for 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.

Part of MATERIALS TODAY BIO, 2019

• DOI for Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin
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Defect Thermodynamics in Nonstoichiometric Alluaudite-Based Polyanionic Materials for Na-Ion Batteries

Watcharatharapong, Teeraphat; Chakraborty, Sudip; Ahuja, Rajeev

Part of ACS Applied Materials and Interfaces, p. 32856-32868, 2019

• DOI for 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.

Part of Journal of Applied Physics, 2019

• DOI for The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
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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.

Part of Applied Physics Letters, 2019

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 27441-27449, 2019

• DOI for 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.

Part of Journal of Medicinal Chemistry, p. 10423-10440, 2019

• DOI for 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

Part of Physical Review B, 2019

• DOI for 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.

Part of Ceramics International, p. 23690-23693, 2019

• DOI for 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.

Part of Journal of Materials Chemistry C, p. 12312-12320, 2019

• DOI for An emerging Janus MoSeTe material for potential applications in optoelectronic devices
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Ultrahigh-sensitive gas sensors based on doped phosphorene: A First-principles investigation

Prasongkit, Jariyanee; Shukla, Vivekanand; Grigoriev, Anton; Ahuja, Rajeev et al.

Part of Applied Surface Science, 2019

• DOI for Ultrahigh-sensitive gas sensors based on doped phosphorene: A First-principles investigation

Ultrahigh-pressure isostructural electronic transitions in hydrogen

Ji, Cheng; Li, Bing; Liu, Wenjun; Smith, Jesse S. et al.

Part of Nature, p. 558-562, 2019

• DOI for Ultrahigh-pressure isostructural electronic transitions in hydrogen

Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

Yang, Xiaoyong; Banerjee, Amitava; Ahuja, Rajeev

Part of Catalysis Science & Technology, p. 4981-4989, 2019

• DOI for Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

Sensitivity enhancement of stanene towards toxic SO2 and H2S

Vovusha, Hakkim; Hussain, Tanveer; Sajjad, Muhammad; Lee, Hoonkyung et al.

Part of Applied Surface Science, 2019

• DOI for 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

Part of RESULTS IN PHYSICS, 2019

• DOI for Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation
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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.

Part of Nanoscale, p. 14802-14819, 2019

• DOI for 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

Part of Physica. E, Low-Dimensional systems and nanostructures, 2019

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 18328-18337, 2019

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 19340-19346, 2019

• DOI for 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

Part of Journal of Materials Chemistry A, p. 17446-17455, 2019

• DOI for 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.

Part of Journal of Materials Chemistry C, p. 5477-5487, 2019

• DOI for 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.

Part of Crystals, 2019

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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.

Part of Physical Review B, 2019

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 14508-14516, 2019

• DOI for 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

Part of ACS APPLIED NANO MATERIALS, p. 3021-3030, 2019

• DOI for 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.

Part of Superlattices and Microstructures, p. 66-70, 2019

• DOI for 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

Part of Nano Energy, p. 123-134, 2019

• DOI for 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.

Part of Nano Energy, p. 877-885, 2019

• DOI for 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.

Part of Physica. B, Condensed matter, p. 23-28, 2019

• DOI for 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.

Part of ChemPhysChem, p. 608-617, 2019

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, p. 220-225, 2019

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, p. 44-53, 2019

• DOI for 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.

Part of Zhongguó wùli xuékan, p. 189-194, 2019

• DOI for 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

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 191-196, 2019

• DOI for 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.

Part of Applied Surface Science, p. 775-780, 2019

• DOI for 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 139-145, 2019

• DOI for 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.

Part of Optik (Stuttgart), p. 118-122, 2019

• DOI for 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.

Part of ACS Sensors, p. 867-874, 2018

• DOI for Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure

The High-Pressure Superconducting Phase of Arsenic

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

Part of Scientific Reports, 2018

• DOI for The High-Pressure Superconducting Phase of Arsenic
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Structural prediction of host-guest structure in lithium at high pressure

Tsuppayakorn-aek, Prutthipong; Luo, Wei; Watcharatharapong, Teeraphat; Ahuja, Rajeev et al.

Part of Scientific Reports, 2018

• DOI for Structural prediction of host-guest structure in lithium at high pressure
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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.

Part of Acta Materialia, p. 853-861, 2018

• DOI for Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

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.

Part of Chemistry - An Asian Journal, p. 299-310, 2018

• DOI for Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries

Chemical Bonding of Unique CO on Fe(100)

Li, Jibiao; He, Xin; Peng, Cheng; Ahuja, Rajeev

Part of The Journal of Physical Chemistry C, p. 9062-9074, 2018

• DOI for Chemical Bonding of Unique CO on Fe(100)

Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation

Tien, Nguyen Thanh; Phuc, Vo Trung; Ahuja, Rajeev

Part of AIP Advances, 2018

• DOI for Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation
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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

Part of APL Materials, 2018

• DOI for A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors
• Download full text (pdf) of 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 23-28, 2018

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, p. 420-429, 2018

• DOI for 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.

Part of ACS Applied Energy Materials, p. 3428-3433, 2018

• DOI for 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

Part of ACS Applied Energy Materials, p. 3571-3576, 2018

• DOI for 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

Part of Nano Reseach, p. 3802-3813, 2018

• DOI for 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.

Part of Nanotechnology, 2018

• DOI for 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.

Part of Applied Surface Science, p. 467-473, 2018

• DOI for 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.

Part of Physica. B, Condensed matter, p. 18-29, 2018

• DOI for 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.

Part of COMPUTATIONAL CONDENSED MATTER, 2018

• DOI for 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.

Part of Journal of Applied Physics, 2018

• DOI for 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.

Part of Physica. B, Condensed matter, p. 82-86, 2018

• DOI for The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire

Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

Shukla, Vivekanand; Grigoriev, Anton; Jena, Naresh K.; Ahuja, Rajeev

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22952-22960, 2018

• DOI for Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22008-22016, 2018

• DOI for Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

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.

Part of Chemical Physics Letters, p. 71-84, 2018

• DOI for 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

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

Part of Nano Energy, p. 301-308, 2018

• DOI for Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

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.

Part of Journal of Materials Chemistry A, p. 16965-16974, 2018

• DOI for Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W-Ti codoping

Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers

Almeida, Roseley; Banerjee, Amitava; Chakraborty, Sudip; Almeida, Jailton et al.

Part of ChemPhysChem, p. 148-152, 2018

• DOI for Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers

Multifunctional ammonium fuel cell using compost as a novel electro-catalyst

Kumar, Sunil; Magotra, Verjesh Kumar; Jeon, H. C.; Kang, T. W. et al.

Part of Journal of Power Sources, p. 221-228, 2018

• DOI for Multifunctional ammonium fuel cell using compost as a novel electro-catalyst

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.

Part of Applied Surface Science, p. 615-622, 2018

• DOI for 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.

Part of International journal of hydrogen energy, p. 18372-18381, 2018

• DOI for 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.

Part of Physica A, p. 1249-1259, 2018

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 21716-21723, 2018

• DOI for 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.

Part of COMPUTATIONAL CONDENSED MATTER, 2018

• DOI for 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.

Part of Chemical Physics Letters, p. 684-693, 2018

• DOI for 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 29-35, 2018

• DOI for 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.

Part of ChemPhysChem, p. 2250-2257, 2018

• DOI for 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.

Part of Nanotechnology, 2018

• DOI for 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

Part of Applied Surface Science, p. 711-716, 2018

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 15646-15651, 2018

• DOI for 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.

Part of Physica A, p. 499-506, 2018

• DOI for 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

Part of Nano Energy, p. 283-289, 2018

• DOI for 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.

Part of Journal of Magnetism and Magnetic Materials, p. 223-228, 2018

• DOI for 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.

Part of Nanoscale, p. 10050-10062, 2018

• DOI for 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.

Part of Journal of Alloys and Compounds, p. 140-146, 2018

• DOI for 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.

Part of Surface Science, p. 51-68, 2018

• DOI for 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.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 125-130, 2018

• DOI for 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

Part of Applied Surface Science, p. 196-201, 2018

• DOI for 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.

Part of Applied Physics Letters, 2018

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9488-9497, 2018

• DOI for 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.

Part of Journal of Applied Physics, 2018

• DOI for 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

Part of Solid State Communications, p. 1-7, 2018

• DOI for 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.

Part of Nano Energy, p. 287-297, 2018

• DOI for 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.

Part of Sensors and actuators. B, Chemical, p. 2713-2720, 2018

• DOI for 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

Part of Physica Status Solidi (B), 2017

• DOI for 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.

Part of ACS Energy Letters, p. 837-845, 2017

• DOI for Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

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.

Part of Scientific Reports, 2017

• DOI for Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
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Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Naqvi, S. Rabab; Hussain, T.; Panigrahi, P.; Luo, Wei et al.

Part of RSC Advances, p. 8598-8605, 2017

• DOI for Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
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Role of relativity in high-pressure phase transitions of thallium

Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

Part of Scientific Reports, 2017

• DOI for Role of relativity in high-pressure phase transitions of thallium
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Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

Yang, Xiao; Li, Huijian; Ahuja, Rajeev; Kang, Taewon et al.

Part of Scientific Reports, 2017

• DOI for Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
• Download full text (pdf) of 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.

Part of Materials Research Express, 2017

• DOI for 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

Part of 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.

Part of Journal of Superconductivity and Novel Magnetism, p. 1247-1256, 2017

• DOI for 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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3307-3314, 2017

• DOI for 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.

Part of Metals, 2017

• DOI for Revisiting Mg-Mg2Ni System from Electronic Perspective
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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.

Part of Journal of Materials Chemistry A, p. 4430-4454, 2017

• DOI for 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.

Part of ChemPhysChem, p. 513-518, 2017

• DOI for 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

Part of The Journal of Physical Chemistry C, p. 7667-7676, 2017

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 26869-26876, 2017

• DOI for 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.

Part of Catalysis Science & Technology, p. 687-692, 2017

• DOI for 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.

Part of Journal of Materials Chemistry A, p. 21726-21739, 2017

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 17977-17991, 2017

• DOI for 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.

Part of The Journal of Physical Chemistry C, p. 26655-26666, 2017

• DOI for 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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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

Part of ACS Applied Materials and Interfaces, p. 16148-16158, 2017

• DOI for Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries

Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing

Shukla, Vivekanand; Jena, Naresh K.; Grigoriev, Anton; Ahuja, Rajeev

Part of ACS Applied Materials and Interfaces, p. 39945-39952, 2017

• DOI for 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

Part of Nano Energy, p. 251-260, 2017

• DOI for The Curious Case of Two Dimensional Si₂BN: A High-capacity Battery Anode Material

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

Part of Journal of Materials Chemistry A, p. 18561-18568, 2017

• DOI for 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

Part of The Journal of Physical Chemistry C, p. 14027-14036, 2017

• DOI for 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.

Part of Zhongguó wùli xuékan, p. 2224-2235, 2017

• DOI for 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.

Part of Superlattices and Microstructures, p. 976-982, 2017

• DOI for 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.

Part of Physica. B, Condensed matter, p. 137-143, 2017

• DOI for Hysteresis loop behaviors of a decorated double-walled cubic nanotube

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.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 96-99, 2017

• DOI for Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength

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.

Part of Nanotechnology, 2017

• DOI for Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution

High performance material for hydrogen storage: Graphenelike Si2BN solid

Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Ahuja, Rajeev

Part of International journal of hydrogen energy, p. 22942-22952, 2017

• DOI for 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.

Part of Journal of Physics, 2017

• DOI for 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

Part of Solid State Communications, p. 6-9, 2017

• DOI for 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.

Part of Solid State Communications, p. 38-41, 2017

• DOI for Critical behavior of the resistivity of GaMnAs near the Curie temperature

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.

Part of Chemical Physics Letters, p. 110-114, 2017

• DOI for Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release

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.

Part of Journal of Superconductivity and Novel Magnetism, p. 839-844, 2017

• DOI for Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study

Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure

Sun, Weiwei; Luo, Wei; Feng, Qingguo; Ahuja, Rajeev

Part of Physical Review B, 2017

• DOI for Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure

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.

Part of Dalton Transactions, p. 55-63, 2017

• DOI for Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes

Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots

Jain, Anupriya; Jain, Anita; Panwar, Sanjay; Singh, Rajan et al.

Part of Journal of materials science. Materials in electronics, p. 1931-1937, 2017

• DOI for Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots

Unsaturated surface in CO saturation

Li, Jibiao; Ahuja, Rajeev

Part of Surface and Interface Analysis, p. 892-897, 2017

• DOI for 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.

Part of Ionics (Kiel), p. 1645-1653, 2017

• DOI for 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.

Part of Inorganic Chemistry, p. 5918-5929, 2017

• DOI for 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.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 3596-3600, 2017

• DOI for 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.

Part of Nano Energy, p. 570-577, 2017

• DOI for 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.

Part of Ferroelectrics (Print), p. 58-68, 2017

• DOI for 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.

Part of Physica. B, Condensed matter, p. 51-60, 2017

• DOI for 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.

Part of Sensors and actuators. B, Chemical, p. 317-321, 2016

• DOI for Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants

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.

Part of RSC Advances, p. 72537-72543, 2016

• DOI for Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3

Role of vacancies, light elements and rare-earth metals doping in CeO2

Shi, H.; Hussain, T.; Ahuja, Rajeev; Kang, T. W. et al.

Part of Scientific Reports, 2016

• DOI for Role of vacancies, light elements and rare-earth metals doping in CeO2
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Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir, Showkat H.; Jha, Prakash C.; Islam, Muhammed Shafiqul; Banarjee, Amitava et al.

Part of Scientific Reports, 2016

• DOI for Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
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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.

Part of Scientific Reports, 2016

• DOI for Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals
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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.

Part of Zhongguó wùli xuékan, p. 533-544, 2016

• DOI for 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.

Part of Applied Physics Letters, 2016

• DOI for 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.

Part of Nanoscale, p. 11291-11305, 2016

• DOI for 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

Part of Journal of Materials Chemistry A, p. 17960-17969, 2016

• DOI for Unveiling the thermodynamic and kinetic properties of Na_xFe(SO₄)₂ (x = 0–2): toward a high-capacity and low-cost cathode material
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Investigation of a core/shell Ising nanoparticle: Thermal and magnetic properties

Bouhou, S.; Essaoudi, I.; Ainane, A.; Ahuja, Rajeev

Part of Physica. B, Condensed matter, p. 124-132, 2016

• DOI for Investigation of a core/shell Ising nanoparticle: Thermal and magnetic properties

Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Araujo, Rafael B.; Chakraborty, Sudip; Barpanda, Prabeer; Ahuja, Rajeev

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9658-9665, 2016

• DOI for 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.

Part of European Physical Journal D, 2016

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 6982-6991, 2016

• DOI for 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

Part of ChemPhysChem, p. 879-884, 2016

• DOI for Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74

Phase diagrams of a transverse cubic nanowire with diluted surface shell

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Part of Applied Physics A, 2016

• DOI for Phase diagrams of a transverse cubic nanowire with diluted surface shell

Magnetic properties of a diluted spin-1/2 Ising nanocube

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, Abdelmajid et al.

Part of Physica A, p. 385-398, 2016

• DOI for Magnetic properties of a diluted spin-1/2 Ising nanocube

Evaluating bulk Nb2O2F3 for Li-battery electrode applications

Araujo, Rafael B.; Ahuja, Rajeev

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3530-3535, 2016

• DOI for 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.

Part of ACS Applied Materials and Interfaces, p. 1536-1544, 2016

• DOI for Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene

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.

Part of Nanotechnology, 2016

• DOI for Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture

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.

Part of Journal of Materials Chemistry A, p. 451-457, 2016

• DOI for Predicting electrochemical properties and ionic diffusion in Na2+2xMn2-x(SO4)(3): crafting a promising high voltage cathode material

Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

Hussain, Tanveer; Kaewmaraya, Thanayut; Chakraborty, Sudip; Ahuja, Rajeev

Part of The Journal of Physical Chemistry C, p. 25256-25262, 2016

• DOI for Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases

Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery

Das, Suman; Dutta, Dipak; Araujo, Rafael B.; Chakraborty, Sudip et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 22323-22330, 2016

• DOI for Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery

First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage

Banerjee, Paramita; Pathak, Biswarup; Ahuja, Rajeev; Das, G. P.

Part of International journal of hydrogen energy, p. 14437-14446, 2016

• DOI for First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage

Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa

Kotmool, Komsilp; Bovornratanaraks, Thiti; Pinsook, Udomsilp; Ahuja, Rajeev

Part of The Journal of Physical Chemistry C, p. 23165-23171, 2016

• DOI for Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa

Electronic transitions induced by short-range structural order in amorphous TiO2

Triana, Carlos; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2016

• DOI for Electronic transitions induced by short-range structural order in amorphous TiO2

High pressure-induced distortion in face-centered cubic phase of thallium

Kotmool, Komsilp; Li, Bing; Chakraborty, Sudip; Bovornratanaraks, Thiti et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 11143-11147, 2016

• DOI for High pressure-induced distortion in face-centered cubic phase of thallium

Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

Callini, Elsa; Aguey-Zinsou, Kondo-Francois; Ahuja, Rajeev; Ramon Ares, Jose et al.

Part of International journal of hydrogen energy, p. 14404-14428, 2016

• DOI for Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

Sensing Characteristics of Phosphorene Monolayers toward PH3 and AsH3 Gases upon the Introduction of Vacancy Defects

Mahabal, Manasi S.; Deshpande, Mrinalini D.; Hussain, Tanveer; Ahuja, Rajeev

Part of The Journal of Physical Chemistry C, p. 20428-20436, 2016

• DOI for Sensing Characteristics of Phosphorene Monolayers toward PH3 and AsH3 Gases upon the Introduction of Vacancy Defects

A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube

El Hamri, M.; Bouhou, S.; Essaoudi, I.; Ainane, A. et al.

Part of Journal of Magnetism and Magnetic Materials, p. 30-38, 2016

• DOI for A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube

High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator

Anversa, Jonas; Chakraborty, Sudip; Piquini, Paulo; Ahuja, Rajeev

Part of Applied Physics Letters, 2016

• DOI for High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator

2D-HfS2 as an efficient photocatalyst for water splitting

Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Kumar, Ashok et al.

Part of Catalysis Science & Technology, p. 6605-6614, 2016

• DOI for 2D-HfS2 as an efficient photocatalyst for water splitting

Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

Prasongkit, Jariyanee; Feliciano, Gustavo T.; Rocha, Alexandre R.; He, Yuhui et al.

Part of Scientific Reports, 2015

• DOI for Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene
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Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

Srivastava, Anurag; Sharma, Vikash; Kaur, Kamalpreet; Khan, Md. Shahzad et al.

Part of Journal of Molecular Modeling, 2015

• DOI for Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds

Jafri, S. Hassan M.; Löfås, Henrik; Blom, Tobias; Wallner, Andreas et al.

Part of Scientific Reports, 2015

• DOI for Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds
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Stability of a new cubic monoxide of Thorium under pressure

Sun, Weiwei; Luo, Wei; Ahuja, Rajeev

Part of Scientific Reports, 2015

• DOI for Stability of a new cubic monoxide of Thorium under pressure
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