Rajeev Ahuja
Professor at Department of Physics and Astronomy; Materials Theory
- Telephone:
- +46 18 471 36 26
- Mobile phone:
- +46 70 425 09 35
- E-mail:
- rajeev.ahuja@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
752 37 Uppsala - Postal address:
- Box 516
751 20 UPPSALA
Professor at Department of Physics and Astronomy; Materials Theory; Materials Theory
- Telephone:
- +46 18 471 36 26
- Mobile phone:
- +46 70 425 09 35
- E-mail:
- rajeev.ahuja@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
752 37 Uppsala - Postal address:
- Box 516
751 20 UPPSALA
- CV:
- Download CV
Biography
Curriculum Vitae
Full list of publications
Publications till September 2019
Selected Publications
- Mao et al., Electronic dynamics and plasmons of sodium under compression PNAS (2011).
- Århammar et al., Unveiling the complex electronic structure of amorphous metal oxides PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 6355 (2011).
- Krisch et al., Phonon Spectra for a Anomalous Elemental Metal: Cerium PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 9342 (2011).
- Sun et al., Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge2Sb2Te5 phase-change memory material PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 10410 (2011).
- Li et al., Rhodium dihydride (RhH2) with high volumetric hydrogen density Proc. Natl. Acad. Sci. USA 108, 18618 (2011).
- Kim et al., Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen Phys. Rev. Lett. 107, 117002 (2011); highlighted in APS Physics, Editor's Suggestion.
- Ahuja et al., Relativity and the Lead-Acid Battery Phys. Rev. Lett. 106, 018301 (2011); selected as research highlights in Nature 469, 269 (2011) & The Economist, 398, No. 8716 pp. 75-76 (2011).
- Mattesini et al., Hemispherical anisotropic patterns of the Earth’s inner core Proc. Natl. Acad. Sci. USA 107, 9507 (2010).
- Kim et al., General trend for pressurized superconducting hydrogen-dense materials Proc. Natl. Acad. Sci. USA 107, 2793 (2010).

Publications
Recent publications
Part of Materials Horizons, p. 6271-6282, 2025
Part of Small, 2025
Part of Nano Letters, p. 7378-7384, 2025
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
Part of Journal of Physics, 2025
All publications
Articles in journal
Part of Materials Horizons, p. 6271-6282, 2025
Part of Small, 2025
Part of Nano Letters, p. 7378-7384, 2025
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
Part of Journal of Physics, 2025
Designing a sensor based on a Ï-conjugated 6-membered boron ring and its properties
Part of Physical Review Materials, 2025
- DOI for Designing a sensor based on a Ï-conjugated 6-membered boron ring and its properties
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Part of Computational and Theoretical Chemistry, 2025
Adsorption behaviors of DNA nucleobases molecules on 2D Ti2N based materials: A DFT study
Part of Applied Surface Science, 2025
Ethylbenzene adsorption on pristine, doped and vacancy-defective Ti2C nanosheets: A DFT study
Part of Progress in Natural Science, p. 385-395, 2025
Effect of electrolytes on electrical charge storage performance in a compost-based symmetric device
Part of Applied Physics A, 2025
Part of Sustainable Energy & Fuels, p. 2333-2339, 2025
Study of faradic and non-faradic behaviour in a compost-based symmetric energy storage device
Part of Journal of the Indian Chemical Society, 2025
Part of Computational materials science, 2025
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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Part of Journal of Alloys and Compounds, 2025
A robust modeling framework for predicting nanovoid structures and energetics in FCC metals
Part of Acta Materialia, 2025
Boron phosphide nanotubes as anodes for Li batteries
Part of COMPUTATIONAL CONDENSED MATTER, 2025
Part of Nano Energy, 2025
Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers
Part of Journal of Physics, 2025
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
Part of ACS Applied Electronic Materials, p. 5986-5996, 2024
Part of ACS Energy Letters, p. 85-93, 2024
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
Part of Science Bulletin, p. 3800-3805, 2024
- DOI for Photo-assisted uranium extraction based on heterogeneous catalysts
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Part of Journal of Materials Chemistry A, p. 26800-26808, 2024
Part of ACS Applied Energy Materials, p. 5071-5080, 2024
Part of International journal of hydrogen energy, p. 548-561, 2024
Part of The Journal of Physical Chemistry C, p. 13539-13549, 2024
Part of Physica. B, Condensed matter, 2024
Stability, thermodynamic, electronic, and thermoelectric properties of triclinic Cu2Se structure
Part of Ceramics International, p. 19060-19066, 2024
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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Part of Journal of Physics, 2024
Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study
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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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
- Download full text (pdf) of Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination
Design of 2D half-metallic CoAl2S4 with robust ferromagnetism and high Curie temperature
Part of Journal of Magnetism and Magnetic Materials, 2024
Controllable dual-polarization valley physics in the strain-engineered 2D monolayer of VC2N4
Part of Journal of Materials Chemistry C, p. 2156-2164, 2024
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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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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Part of Journal of Physics, 2024
Improving nitric oxide reduction reaction through surface doping on superstructures
Part of Nano Energy, 2024
Detection of type-II diabetes using graphene-based biosensors
Part of Journal of Physics D, 2024
Part of Journal of Physics, 2024
Part of Optical materials (Amsterdam), 2024
Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
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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Part of Ceramics International, p. 1997-2006, 2023
Configuration stability and physical properties of new diamondene structure
Part of Materials Today Communications, 2023
Part of The European Physical Journal Plus, 2023
Part of Journal of Physics and Chemistry of Solids, 2023
Superconducting state of the van der Waals layered PdH2 structure at high pressure
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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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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Part of Heliyon, 2023
- DOI for On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components
- Download full text (pdf) of On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components
Part of Progress in nuclear energy (New series), 2023
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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Part of International journal of hydrogen energy, p. 10545-10554, 2023
Part of Journal of Physics, 2023
- DOI for Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
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Part of Scientific Reports, 2023
- DOI for Phonon-mediated superconductivity in Mg1-xMoxB2 compounds: a crystal prediction via cluster expansion and particle-swarm optimization
- Download full text (pdf) of Phonon-mediated superconductivity in Mg1-xMoxB2 compounds: a crystal prediction via cluster expansion and particle-swarm optimization
3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application
Part of Materials Today Chemistry, 2023
Part of Physica. B, Condensed matter, 2023
Part of Nanotechnology, 2023
Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response
Part of Cells, 2023
- DOI for Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response
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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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Part of Inorganic Chemistry, p. 15605-15615, 2023
Part of International journal of hydrogen energy, p. 35542-35551, 2023
Viscous fingering instabilities in spontaneously formed blisters of MoS2 multilayers
Part of Nanoscale Advances, p. 6617-6625, 2023
- DOI for Viscous fingering instabilities in spontaneously formed blisters of MoS2 multilayers
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Part of Carbon, 2023
Part of Energy & Fuels, p. 15116-15126, 2023
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
Part of Journal of Materials Chemistry A, p. 12223-12235, 2023
Part of MICRO AND NANOSTRUCTURES, 2023
Part of Optical and quantum electronics, 2023
Part of Applied Catalysis B, 2023
Part of Scientific Reports, 2023
- DOI for Unveiling the local structure of the amorphous metal Fe(1−x)Zrx combining first-principles-based simulations and modelling of EXAFS spectra
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Part of International journal of hydrogen energy, p. 16358-16369, 2023
Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries
Part of Journal of Materials Chemistry A, p. 3975-3986, 2023
Efficient CO2 utilization and sustainable energy conversion via aqueous Zn-CO2 batteries
Part of Nano Energy, 2023
Part of Journal of The American Ceramic Society, p. 1287-1298, 2023
Part of Physical Chemistry, Chemical Physics - PCCP, p. 2227-2233, 2023
Part of International journal of hydrogen energy, p. 4006-4015, 2023
Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study
Part of COMPUTATIONAL CONDENSED MATTER, 2023
alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries
Part of Materials Chemistry and Physics, 2023
Part of Materials Chemistry and Physics, 2023
Carbon-based monochalcogenides for efficient solar and heat energy harvesting
Part of Applied Surface Science, 2023
Part of Journal of Science, 2022
- DOI for Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis
- Download full text (pdf) of Trans-polyacetylene based organic spin valve for a multifunctional spin-based device: A first principle analysis
Part of Applied Materials Today, 2022
- DOI for Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)
- Download full text (pdf) of Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I)
Part of Surfaces and Interfaces, 2022
Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO
Part of Journal of Alloys and Compounds, 2022
Preparation and dielectric properties of La doped NBCCTO ceramics
Part of Journal of Electroceramics, p. 117-126, 2022
Progress and challenges in layered two-dimensional hybrid perovskites
Part of Nanotechnology, 2022
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
- Download full text (pdf) of Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis
Part of Journal of Materials Chemistry A, p. 1569-1578, 2022
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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Part of Physical Chemistry, Chemical Physics - PCCP, p. 17862-17869, 2022
Part of Materials Today Chemistry, 2022
Part of The Journal of Physical Chemistry C, p. 14236-14244, 2022
Part of Electrochimica Acta, 2022
- DOI for Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
- Download full text (pdf) of Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2
Part of Scientific Reports, 2022
- DOI for Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2
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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
- Download full text (pdf) of Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm
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
- Download full text (pdf) of Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells
Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure
Part of Physical Review B, 2022
Part of Journal of The American Ceramic Society, p. 4974-4985, 2022
Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)
Part of Journal of The American Ceramic Society, p. 553-563, 2022
Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
Part of Frontiers in Cardiovascular Medicine, 2022
- DOI for Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
- Download full text (pdf) of Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions
Part of ChemPlusChem, 2022
- DOI for Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors
- Download full text (pdf) of Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors
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
- Download full text (pdf) of Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses
Part of Crystal Growth & Design, p. 54-59, 2022
Part of Journal of Magnetism and Magnetic Materials, 2022
Part of International journal of hydrogen energy, p. 18763-18771, 2022
Part of Materials Science in Semiconductor Processing, 2022
2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
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)
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
Part of Nano Energy, 2022
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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Part of Journal of Alloys and Compounds, 2022
Part of Computational materials science, 2022
Part of Solid State Communications, 2022
Part of Superlattices and Microstructures, 2022
- DOI for First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
- Download full text (pdf) of First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
Part of Progress in nuclear energy (New series), 2022
Part of Physica. E, Low-Dimensional systems and nanostructures, 2022
Part of Applied Surface Science, 2022
Part of Antiviral Research, 2022
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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Part of Chemical Physics, 2022
Part of ACS Applied Materials and Interfaces, p. 40761-40770, 2022
Modified KBBF-like Material for Energy Storage Applications: ZnNiBO3(OH) with Enhanced Cycle Life
Part of ACS Applied Materials and Interfaces, p. 8025-8035, 2022
Part of Scientific Reports, 2022
- DOI for Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer
- Download full text (pdf) of Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer
Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH5
Part of International Journal of Energy Research, p. 24064-24073, 2022
Part of Journal of Earth System Science, 2022
Part of International journal of hydrogen energy, p. 3022-3032, 2022
Prominent Electrode Material for Na-, K-, and Mg-ion Batteries: 2D beta-Sb Monolayer
Part of Energy & Fuels, p. 7087-7095, 2022
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
- Download full text (pdf) of Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications
2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries
Part of ACS Applied Materials and Interfaces, p. 47262-47271, 2022
Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases
Part of ACS Applied Nano Materials, p. 2984-2993, 2022
Part of International journal of hydrogen energy, p. 33391-33402, 2022
Part of Journal of Materials Chemistry A, p. 20616-20625, 2022
Part of ACS Applied Nano Materials, p. 10572-10582, 2022
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
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
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
Part of FlatChem, 2022
Part of Materials Today, p. 250-253, 2022
High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes
Part of International journal of hydrogen energy, p. 10654-10664, 2022
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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Part of New Journal of Chemistry, p. 2245-2258, 2022
Part of Journal of Solid State Chemistry, 2022
Part of New Journal of Chemistry, p. 13752-13765, 2022
Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis
Part of Journal of Physical Chemistry A, p. 1345-1359, 2022
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
Part of Physica Status Solidi (B), 2021
Part of Nanomedicine, p. 307-322, 2021
y Degradation of Alzheimer's Amyloid-beta by a Catalytically Inactive Insulin-Degrading Enzyme
Part of Journal of Molecular Biology, 2021
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
- Download full text (pdf) of Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6
Part of Ceramics International, p. 10006-10012, 2021
Part of The Journal of Physical Chemistry Letters, p. 1876-1884, 2021
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
Part of The Journal of Physical Chemistry C, p. 1723-1730, 2021
Part of The Journal of Physical Chemistry C, p. 22360-22369, 2021
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+
- Download full text (pdf) of Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+
Salt-assisted growth of monolayer MoS2 for high-performance hysteresis-free field-effect transistor
Part of Journal of Applied Physics, 2021
Part of Langmuir, p. 2476-2484, 2021
Design of Continuous Transport of the Droplet by the Contact-Boiling Regime
Part of Langmuir, p. 553-560, 2021
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
Part of Scientific Reports, 2021
- DOI for Metallic one-dimensional heterostructure for gas molecule sensing
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High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
Part of Scientific Reports, 2021
- DOI for High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
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Part of Scientific Reports, 2021
- DOI for Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
- Download full text (pdf) of Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
Part of Physical Review B, 2021
Polypeptoid Material as an Anchoring Material for Li-S Batteries
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
Part of Journal of Materials Science, p. 3846-3860, 2021
Coexisting commensurate and incommensurate charge ordered phases in CoO
Part of Scientific Reports, 2021
- DOI for Coexisting commensurate and incommensurate charge ordered phases in CoO
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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
- Download full text (pdf) of High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus
Part of ACS Applied Materials and Interfaces, p. 56116-56130, 2021
Part of Nano Energy, 2021
Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries
Part of Nano Energy, 2021
Part of Materials Today Communications, 2021
Part of ACS Applied Energy Materials, p. 3891-3904, 2021
Part of Computational materials science, 2021
Part of Computational materials science, 2021
Part of Computational materials science, 2021
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H- and T-Li2O monolayers: Latest addition to 2D flatlands
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Dissociation of air pollutants on the uniform surface of pentagonal BeP2
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Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds
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Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier
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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
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MXene binder stabilizes pseudocapacitance of conducting polymers
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Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications
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Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules
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Recent Advancements in Nontoxic Halide Perovskites: Beyond Divalent Composition Space
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Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt)
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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer
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Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants
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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
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Mechanical and electronic properties of van der Waals layered hcp PdH2
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2D g-C3N4 monolayer for amino acids sequencing
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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
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Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene
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Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst
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Promising high-temperature thermoelectric response of bismuth oxybromide
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Excitonic effects in the optoelectronic properties of graphene-like BC monolayer
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Two-dimensional boron monochalcogenide monolayer for thermoelectric material
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Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide
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HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study
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Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries
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Ultrathin nanowire PdX2 (X = P, As): stability, electronic transport and thermoelectric properties
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Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage
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High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)
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Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries
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Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer
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Optical excitations and thermoelectric properties of two-dimensional holey graphene
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Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance
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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
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Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen
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Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2,1) Nanowire
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Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury
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Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films
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Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters
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Sub 20 nm metal-conjugated molecule junctions acting as a nitrogen dioxide sensor
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Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage
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Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3
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MD study of C diffusion in WC/W interfaces observed in cemented carbides
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A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor
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Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence
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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
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Spin-entropy induced thermopower and spin-blockade effect in CoO
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Theoretical prediction of a novel aluminum nitride nanostructure: Atomistic exposure
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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
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Ultrahigh-pressure isostructural electronic transitions in hydrogen
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Sensitivity enhancement of stanene towards toxic SO2 and H2S
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Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping
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Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries
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Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries
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Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage
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Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate
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Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects
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Binding energy of an exciton in a GaN/AlN nanodot: Role of size and external electric field
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Dynamic magneto-caloric effect of a C70 fullerene: Dynamic Monte Carlo
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Dynamic magneto-caloric effect of a multilayer nanographene: Dynamic quantum Monte Carlo
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Improving the electrical conductivity of Siligraphene SiC7 by strain
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Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure
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The High-Pressure Superconducting Phase of Arsenic
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Structural prediction of host-guest structure in lithium at high pressure
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Chemical Bonding of Unique CO on Fe(100)
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Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications
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Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials
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Light metal decorated graphdiyne nanosheets for reversible hydrogen storage
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Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules
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The ideal commensurate value of Sc and the superconducting phase under high pressure
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The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire
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Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets
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Multifunctional ammonium fuel cell using compost as a novel electro-catalyst
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Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory
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Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN
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Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers
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New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies
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Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire
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Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene
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The surface energy and stress of metals
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2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications
Part of Applied Physics Letters, 2018
Part of Physical Chemistry, Chemical Physics - PCCP, p. 9488-9497, 2018
Part of Journal of Applied Physics, 2018
Electron transport in NH3/NO2 sensed buckled antimonene
Part of Solid State Communications, p. 1-7, 2018
Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer
Part of Nano Energy, p. 287-297, 2018
Part of Sensors and actuators. B, Chemical, p. 2713-2720, 2018
Magnetic order and phase diagram of magnetic alloy system: MgxNi1-xO alloy
Part of Physica Status Solidi (B), 2017
Part of ACS Energy Letters, p. 837-845, 2017
Part of Scientific Reports, 2017
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Role of relativity in high-pressure phase transitions of thallium
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Theoretical investigation on thermodynamic properties of ZnO1-Te-x(x) alloys
Part of Materials Research Express, 2017
Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 : A High Voltage Organic
Part of The Journal of Physical Chemistry C, 2017
The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field
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Part of Physical Chemistry, Chemical Physics - PCCP, p. 3307-3314, 2017
Revisiting Mg-Mg2Ni System from Electronic Perspective
Part of Metals, 2017
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Part of Journal of Materials Chemistry A, p. 4430-4454, 2017
Part of ChemPhysChem, p. 513-518, 2017
Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene
Part of The Journal of Physical Chemistry C, p. 7667-7676, 2017
Toward the Realization of 2D Borophene Based Gas Sensor
Part of The Journal of Physical Chemistry C, p. 26869-26876, 2017
Part of Catalysis Science & Technology, p. 687-692, 2017
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Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries
Part of ACS Applied Materials and Interfaces, p. 16148-16158, 2017
Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing
Part of ACS Applied Materials and Interfaces, p. 39945-39952, 2017
The Curious Case of Two Dimensional Si2BN: A High-capacity Battery Anode Material
Part of Nano Energy, p. 251-260, 2017
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Part of Superlattices and Microstructures, p. 976-982, 2017
Hysteresis loop behaviors of a decorated double-walled cubic nanotube
Part of Physica. B, Condensed matter, p. 137-143, 2017
Part of Physica. E, Low-Dimensional systems and nanostructures, p. 96-99, 2017
Part of Nanotechnology, 2017
High performance material for hydrogen storage: Graphenelike Si2BN solid
Part of International journal of hydrogen energy, p. 22942-22952, 2017
Prediction of huge magnetic anisotropies in 5d transition metallocenes
Part of Journal of Physics, 2017
Promising optical characteristics of zinc peroxide from first-principles investigation
Part of Solid State Communications, p. 6-9, 2017
Critical behavior of the resistivity of GaMnAs near the Curie temperature
Part of Solid State Communications, p. 38-41, 2017
Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release
Part of Chemical Physics Letters, p. 110-114, 2017
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Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure
Part of Physical Review B, 2017
Part of Dalton Transactions, p. 55-63, 2017
Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots
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Unsaturated surface in CO saturation
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Part of Ionics (Kiel), p. 1645-1653, 2017
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Stability of Ar(H2)2 to 358 GPa
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 3596-3600, 2017
Part of Nano Energy, p. 570-577, 2017
Part of Ferroelectrics (Print), p. 58-68, 2017
Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure
Part of Physica. B, Condensed matter, p. 51-60, 2017
Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants
Part of Sensors and actuators. B, Chemical, p. 317-321, 2016
Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3
Part of RSC Advances, p. 72537-72543, 2016
Role of vacancies, light elements and rare-earth metals doping in CeO2
Part of Scientific Reports, 2016
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Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Part of Scientific Reports, 2016
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Part of Zhongguó wùli xuékan, p. 533-544, 2016
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
Part of Applied Physics Letters, 2016
Part of Nanoscale, p. 11291-11305, 2016
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- DOI for Unveiling the thermodynamic and kinetic properties of NaxFe(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
Part of Physica. B, Condensed matter, p. 124-132, 2016
Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications
Part of Physical Chemistry, Chemical Physics - PCCP, p. 9658-9665, 2016
Rare earth functionalization effect in optical response of ZnO nano clusters
Part of European Physical Journal D, 2016
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Part of ChemPhysChem, p. 879-884, 2016
Phase diagrams of a transverse cubic nanowire with diluted surface shell
Part of Applied Physics A, 2016
Magnetic properties of a diluted spin-1/2 Ising nanocube
Part of Physica A, p. 385-398, 2016
Evaluating bulk Nb2O2F3 for Li-battery electrode applications
Part of Physical Chemistry, Chemical Physics - PCCP, p. 3530-3535, 2016
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Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture
Part of Nanotechnology, 2016
Part of Journal of Materials Chemistry A, p. 451-457, 2016
Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases
Part of The Journal of Physical Chemistry C, p. 25256-25262, 2016
Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery
Part of Physical Chemistry, Chemical Physics - PCCP, p. 22323-22330, 2016
First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage
Part of International journal of hydrogen energy, p. 14437-14446, 2016
Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa
Part of The Journal of Physical Chemistry C, p. 23165-23171, 2016
Electronic transitions induced by short-range structural order in amorphous TiO2
Part of Physical Review B. Condensed Matter and Materials Physics, 2016
High pressure-induced distortion in face-centered cubic phase of thallium
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 11143-11147, 2016
Part of International journal of hydrogen energy, p. 14404-14428, 2016
Part of The Journal of Physical Chemistry C, p. 20428-20436, 2016
A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube
Part of Journal of Magnetism and Magnetic Materials, p. 30-38, 2016
High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator
Part of Applied Physics Letters, 2016
2D-HfS2 as an efficient photocatalyst for water splitting
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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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Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds
Part of Scientific Reports, 2015
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Stability of a new cubic monoxide of Thorium under pressure
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Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites
Part of Scientific Reports, p. 7720, 2015
Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
Part of Scientific Reports, 2015
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Manipulating carriers' spin polarization in the Heusler alloy Mn2CoAl
Part of RSC Advances, p. 73814-73819, 2015
Towards a new class of heavy ion doped magnetic semiconductors for room temperature applications
Part of Scientific Reports, 2015
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Part of RSC Advances, p. 107497-107502, 2015
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Polyfulvenes: Polymers with "Handles" That Enable Extensive Electronic Structure Tuning
Part of The Journal of Physical Chemistry C, p. 25726-25737, 2015
Unveiling the charge migration mechanism in Na2O2 : implications for sodium air batteries
Part of Physical Chemistry, Chemical Physics - PCCP, 2015
Part of Journal of Electron Spectroscopy and Related Phenomena, p. 11-15, 2015
Part of Superlattices and Microstructures, p. 151-168, 2015
Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes
Part of Angewandte Chemie International Edition, p. 10634-10638, 2015
Highly Sensitive and Selective Gas Detection Based on Silicene
Part of The Journal of Physical Chemistry C, p. 16934-16940, 2015
Part of Dalton Transactions, p. 20108-20120, 2015
Magnetic properties of a single transverse Ising ferrimagnetic nanoparticle
Part of Physica. B, Condensed matter, p. 142-150, 2015
Part of ChemPhysChem, p. 634-639, 2015
Magnetic Properties of a Transverse Ising Nanoparticle
Part of Journal of Superconductivity and Novel Magnetism, p. 885-890, 2015
The Magnetic Properties of Multi-surface Transverse Ferroelectric Ising Thin Films
Part of Journal of Superconductivity and Novel Magnetism, p. 877-883, 2015
Unveiling the charge migration mechanism in Na2O2: implications for sodium-air batteries
Part of Physical Chemistry, Chemical Physics - PCCP, p. 8203-8209, 2015
Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts
Part of Journal of Materials Chemistry C, p. 3422-3427, 2015
Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon
Part of Europhysics letters, 2015
Effect of Seeding Layers on Hysteresis Loops and Phase Transition of the Ferroelectric Thin Film
Part of Ferroelectrics (Print), p. 1-10, 2015
Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer
Part of Nanotechnology, 2015
The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure
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A new, layered monoclinic phase of Co3O4 at high pressure
Part of Physical Chemistry, Chemical Physics - PCCP, p. 19957-19961, 2015
Defect Engineered g-C3N4 for Efficient Visible Light Photocatalytic Hydrogen Production
Part of Chemistry of Materials, p. 4930-4933, 2015
Improvement in Hydrogen Desorption from - and -MgH2 upon Transition-Metal Doping
Part of ChemPhysChem, p. 2557-2561, 2015
The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study
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Hydrogen Storage Materials for Mobile and Stationary Applications: Current State of the Art
Part of ChemSusChem, p. 2789-2825, 2015
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B-N@Graphene: Highly Sensitive and Selective Gas Sensor
Part of The Journal of Physical Chemistry C, p. 24827-24836, 2015
Thermodynamic Properties of the Core/Shell Antiferromagnetic Ising Nanocube
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Hysteresis Behavior and Pyroelectric Properties of Multi-Surface Ferroelectric Thin Films
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Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases
Part of ChemPhysChem, p. 3511-3517, 2015
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Part of Faraday discussions, p. 105-124, 2014
Part of RSC Advances, p. 59890-59901, 2014
Cerium; Crystal Structure and Position in The Periodic Table
Part of Scientific Reports, p. 6398, 2014
Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites
Part of Scientific Reports, p. 4686, 2014
Superconductivity in Strong Spin Orbital Coupling Compound Sb2Se3
Part of Scientific Reports, p. 6679, 2014
Part of Applied Surface Science, p. 376-383, 2014
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Part of Science of Advanced Materials, p. 1170-1178, 2014
Part of Journal of Physics, p. 265801, 2014
Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects
Part of Science and Technology of Advanced Materials, 2014
Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage
Part of International journal of hydrogen energy, p. 2560-2566, 2014
Part of Surface & Coatings Technology, p. 207-213, 2014
Part of Chemistry - A European Journal, p. 9304-9311, 2014
Part of The Journal of Physical Chemistry C, p. 5637-5649, 2014
Part of Journal of Alloys and Compounds, p. 94-97, 2014
Part of Computational materials science, p. 66-69, 2014
Revealing an unusual transparent phase of superhard iron tetraboride under high pressure
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 17050-17053, 2014
Structural phase transition and metallization in compressed SrC2
Part of Chinese Science Bulletin, p. 5269-5271, 2014
Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
Part of The Journal of Physical Chemistry C, p. 26560-26568, 2014
Part of Applied Physics Letters, p. 123903, 2014
Electronic charge transport through ZnO nanoribbons
Part of Journal of Physics and Chemistry of Solids, p. 1223-1228, 2014
Part of Journal of Superconductivity and Novel Magnetism, p. 2153-2162, 2014
Part of The Journal of Physical Chemistry C, p. 17594-17599, 2014
Sensing propensity of a defected graphane sheet towards CO, H2O and NO2
Part of Nanotechnology, p. 325501, 2014
Dynamic stability of the single-layer transition metal dichalcogenides
Part of Computational materials science, p. 206-212, 2014
Mono- and co-doped NaTaO3 for visible light photocatalysis
Part of Physical Chemistry, Chemical Physics - PCCP, p. 16085-16094, 2014
Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet
Part of Computational materials science, p. 38-42, 2014
Electronic structure and ionic diffusion of green battery cathode material: Mg2Mo6S8
Part of Solid State Ionics, p. 17-20, 2014
High-Pressure Phase Transition of ZnO Nanorods Using Density Functional Theory
Part of Integrated Ferroelectrics, p. 122-128, 2014
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Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms
Part of Physical Chemistry, Chemical Physics - PCCP, p. 8100-8105, 2014
Part of Solid State Ionics, p. 88-91, 2014
Tweaking the magnetism of MoS2 nanoribbon with hydrogen and carbon passivation
Part of Nanotechnology, p. 165703, 2014
Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet
Part of Computational materials science, p. 206-210, 2014
Communication: Origin of the difference between carbon nanotube armchair and zigzag ends
Part of Journal of Chemical Physics, 2014
Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis
Part of International journal of hydrogen energy, p. 2042-2048, 2014
Part of Superlattices and Microstructures, p. 761-774, 2014
Candy Wrapper for the Earth's Inner Core
Part of Scientific Reports, p. 2096, 2013
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Part of AIP Advances, p. 102117, 2013
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Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6
Part of Scientific Reports, p. 3331, 2013
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The R3-carbon allotrope: a pathway towards glassy carbon under high pressure
Part of Scientific Reports, p. 1877, 2013
Superconductivity in Topological Insulator Sb2Te3 Induced by Pressure
Part of Scientific Reports, p. 2016, 2013
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Atomic Diffusion in Solid Molecular Hydrogen
Part of Scientific Reports, p. 2340, 2013
Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface
Part of Europhysics letters, p. 27006, 2013
Part of The Journal of Physical Chemistry C, p. 10909-10918, 2013
TiO2‑Based Gas Sensor: A Possible Application to SO2
Part of ACS Applied Materials and Interfaces, p. 8516-8522, 2013
Single-layer MoS2 as an efficient photocatalyst
Part of Catalysis Science & Technology, p. 2214-2220, 2013
Part of Nanoscale, p. 4673-4677, 2013
Layered Perovskite Sr2Ta2O7 for Visible Light Photocatalysis: A First Principles Study
Part of The Journal of Physical Chemistry C, p. 5043-5050, 2013
Hydrogen storage properties of the pseudo binary Laves phase (Sc1-xZrx)(Co1-yNiy)2 system
Part of International journal of hydrogen energy, p. 9772-9778, 2013
Part of Physical Chemistry, Chemical Physics - PCCP, p. 18900-18905, 2013
Metal Functionalized Silicene for Efficient Hydrogen Storage
Part of ChemPhysChem, p. 3463-3466, 2013
Hydrogen storage in polylithiated BC3 monolayer sheet
Part of Solid State Communications, p. 39-43, 2013
Pure and Li-doped NiTiH: Potential anode materials for Li-ion rechargeable batteries
Part of Applied Physics Letters, 2013
Pressure-induced superconductivity in CaC2
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9289-9294, 2013
Part of Applied Physics Letters, p. 243905, 2013
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Part of Applied Physics Letters, 2013
Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum Oxides
Part of Computational materials science, p. 804-810, 2013
Anion-Anion Mediated Coupling in Layered Perovskite La2Ti2O7 for Visible Light Photocatalysis
Part of The Journal of Physical Chemistry C, p. 13845-13852, 2013
Part of The Journal of Physical Chemistry C, p. 15421-15428, 2013
Metal-decorated graphene oxide for ammonia adsorption
Part of Europhysics letters, p. 28007, 2013
Structural investigation of californium under pressure
Part of Physical Review B. Condensed Matter and Materials Physics, p. 214111, 2013
Lithium and Calcium Carbides with Polymeric Carbon Structures
Part of Inorganic Chemistry, p. 6402-6406, 2013
Part of International journal of hydrogen energy, p. 6718-6725, 2013
Part of Journal of Magnetism and Magnetic Materials, p. 127-132, 2013
Defect-induced room temperature ferromagnetism in B-doped ZnO
Part of Ceramics International, p. 4609-4617, 2013
Electronic structure of boron doped diamond: An x-ray spectroscopic study
Part of Applied Physics Letters, p. 162103, 2013
Phase diagrams of diluted transverse Ising nanowire
Part of Journal of Magnetism and Magnetic Materials, p. 75-82, 2013
Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)
Part of Computational materials science, p. 19-24, 2013
Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications
Part of Journal of Catalysis, p. 204-209, 2013
Mechano-switching devices from carbon wire-carbon nanotube junctions
Part of Physical Review B. Condensed Matter and Materials Physics, p. 155434-155442, 2013
Part of Journal of Superconductivity and Novel Magnetism, p. 3075-3083, 2013
First-principles study of structural and electronic properties of gallium based nanowires
Part of Solid State Sciences, p. 35-41, 2013
First-principles investigation of Li ion diffusion in Li2FeSiO4
Part of Solid State Ionics, p. 8-14, 2013
Conductance through Carbosilane Cage Compounds: A Computational Investigation
Part of The Journal of Physical Chemistry C, p. 21692-21699, 2013
Cationic-anionic mediated charge compensation on La2Ti2O7 for visible light photocatalysis
Part of Physical Chemistry, Chemical Physics - PCCP, p. 17150-17157, 2013
Anion-Doped NaTaO3 for Visible Light Photocatalysis
Part of The Journal of Physical Chemistry C, p. 22518-22524, 2013
Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study
Part of International journal of hydrogen energy, p. 14276-14280, 2013
Tunable Assembly of sp(3) Cross-Linked 3D Graphene Monoliths: A First-Principles Prediction
Part of Advanced Functional Materials, p. 5846-5853, 2013
A novel superhard BN allotrope under cold compression of h-BN
Part of Journal of Physics, p. 122204, 2013
Transport coefficients in diamond from ab-initio calculations
Part of Applied Physics Letters, 2013
New type of possible high-pressure polymorphism in NiAs minerals in planetary cores
Part of Physics and chemistry of minerals, p. 183-193, 2013
Part of Journal of Applied Physics, 2013
Part of Theoretical Chemistry accounts, p. 1433, 2013
Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure
Part of Applied Physics Letters, p. 251901, 2013
Lithium storage in amorphous TiNi hydride: Electrode for rechargeable lithium-ion batteries
Part of Materials Chemistry and Physics, p. 348-354, 2013
Lithium transport investigation in LixFeSiO4: A promising cathode material
Part of Solid State Communications, p. 9-13, 2013
Part of Solid State Communications, p. 37-40, 2013
Part of RESULTS IN PHYSICS, p. 205-208, 2013
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Structural and Vibrational Properties of Layered Data Storage Material: Ge2Sb2Te5
Part of SCI ADV MATER, p. 1493-1497, 2013
Part of Science of Advanced Materials, p. 1960-1966, 2013
Magnetic Properties of Diluted Magnetic Nanowire
Part of J SUPERCOND NOV MAGN, p. 201-211, 2013
Study of electronic and optical properties of BiTaO4 for photocatalysis
Part of Physica Status Solidi (C), p. 1593-1596, 2012
Structural characterization of amorphous YCrO3 from first principles
Part of Europhysics letters, p. 57010, 2012
Part of The Journal of Physical Chemistry C, p. 17336-17342, 2012
Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate
Part of The Journal of Physical Chemistry C, p. 10861-10866, 2012
Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study
Part of Dalton Transactions, p. 4754-4764, 2012
Semimetallic dense hydrogen above 260 GPa
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9766-9769, 2012
Structural characterization of amorphous YCrO3from first principles
Part of EPL, p. 57010, 2012
Part of Europhysics letters, p. 47004, 2012
Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
Part of Applied Physics Letters, p. 243902, 2012
Semimetallic dense hydrogen above 260 GPa
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9766-9769, 2012
Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
Part of International journal of hydrogen energy, p. 3014-3018, 2012
C-60-mediated hydrogen desorption in Li-N-H systems
Part of Nanotechnology, p. 485406, 2012
Water adsorption on ZnO(10(1)over-bar0): The role of intrinsic defects
Part of Europhysics letters, p. 17014, 2012
An ab-initio study of (Mn,Al) doped ZnO including strong correlation effects
Part of Physica. E, Low-Dimensional systems and nanostructures, p. 1095-1097, 2012
Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
Part of Applied Physics Letters, p. 103907, 2012
Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis
Part of Physical Chemistry, Chemical Physics - PCCP, p. 4891-4897, 2012
Ab initio study of antisite defective layered Ge2Sb2Te5
Part of Materials Chemistry and Physics, p. 159-162, 2012
Peierls distortion mediated reversible phase transition in GeTe under pressure
Part of Proceedings of the National Academy of Sciences of the United States of America, p. 5948-5952, 2012
Band gap engineering in BiNbO4 for visible-light photocatalysis
Part of Applied Physics Letters, p. 182102, 2012
Calcium doped graphane as a hydrogen storage material
Part of Applied Physics Letters, p. 183902, 2012
Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis
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First-principles study of solid-solution hardening in steel alloys
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Noblest of all metals is structurally unstable at high pressure
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Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy
Part of Physical Review B. Condensed Matter and Materials Physics, 2006
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Electronic and optical properties of pressure induced phases of MgH2
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Pressure-induced structural phase transition in NaBH4
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Part of Physical Review Letters, 2004
Part of Physical Review B, 2004
On the magnetic anisotropy of Gd metal
Part of Physical Review Letters, p. 157201, 2003
Electronic structure and magnetic properties of Lithium manganese spinels
Part of Journal of Magnetism and Magnetic Materials, p. 287-289, 2003
Magnetic susceptibility of hcp iron and the seismic anisotropy of Earth's inner core
Part of PHYSICAL REVIEW B, 2003
Calculation of surface stress for fcc transition metals
Part of Physical Review B Condensed Matter, p. 245417, 2003
Origin of Magnetic Anisotropy of Gd Metal
Part of Physical Review Letters, p. 157201-157204, 2003
Balanced crystal orbital overlap population: a tool for analysing chemical bonds in solids
Part of Journal of Physics, p. 7751-7761, 2003
Crystallographic structures of PbWO4
Part of High Pressure Research, p. 343, 2003
H-H interaction and structural phase transition in Ti3SnHx
Part of Physical Review B. Condensed Matter and Materials Physics, p. 235104, 2002
Electronic and optical properties of lead iodide
Part of Journal of Applied Physics, p. 7219, 2002
Bonding and elastic properties of superconducting MgB2
Part of Sol. Stat. Comm., p. 257, 2002
Bonding and elastic properties of superconducting MgB$_2$
Part of Solid State Communications, p. 257-262, 2002
H-point vibration: precise solution of Mo, Fe and Na
Part of J.Phys. Cond. Matt., 2002
High pressure theoretical studies of actinide dioxides
Part of High Pressure Research, p. 471, 2002
Polarization-dependent soft-x-ray absorption of highly oriented ZnO microrod arrays
Part of Journal of Physics-Condensed Matter, p. 6969-6974, 2002
Part of PHYSICAL REVIEW B, p. 5108-+ Language: English, 2001
X-ray diffraction studies of AuCu3-type neptunium compounds under pressure
Part of JOURNAL OF ALLOYS AND COMPOUNDS, p. 27-32, 2000
Probing the local electronic structure in the H induced metal-insulator transition of Y
Part of JOURNAL OF PHYSICS-CONDENSED MATTER, 1999
Experimental and theoretical identification of a new high-pressure phase of silica
Part of NATURE, p. 362-365, 1997
Structural transition in lithium imide triggered by melting of cation sublattice
Part of Phys. Rev. Lett.
High-Temperature Superconductivity in the Hydrogen-Dense Transition Metal Hydride YH3
Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure
Part of Nature
Articles, review/survey
Instabilities in the blistering of two-dimensional materials
Part of 2D Materials, 2025
Advances in understanding silk materials and its nano-photonic applications
Part of Nano Energy, 2025
Part of Nano Energy, 2024
Furtherance of the material-based hydrogen storage based on theory and experiments
Part of International journal of hydrogen energy, p. 12767-12795, 2023
Straining techniques for strain engineering of 2D materials towards flexible straintronic
Part of Nano Energy, 2023
Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome
Part of Biomedicine and Pharmacotherapy, 2022
- DOI for Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome
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Promise and reality of organic electrodes from materials design and charge storage perspective
Part of Journal of Materials Chemistry A, p. 15215-15234, 2022
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Part of WIREs Computational Molecular Science, 2022
- DOI for Dimensionality effects in high-performance thermoelectric materials: Computational and experimental progress in energy harvesting applications
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How to avoid dendrite formation in metal batteries: Innovative strategies for dendrite suppression
Part of Nano Energy, 2021
Harnessing the unique properties of MXenes for advanced rechargeable batteries
Part of Journal of Physics, 2021
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Progress in supercapacitors: roles of two dimensional nanotubular materials
Part of Nanoscale Advances, p. 70-108, 2020
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Recent progress of defect chemistry on 2D materials for advanced battery anodes
Part of Chemistry - An Asian Journal, p. 3390-3404, 2020
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Toroidal Metaphotonics and Metadevices
Part of Laser & Photonics reviews, 2020
Part of Catalysts, 2020
- DOI for Recent Advancements and Future Prospects in Ultrathin 2D Semiconductor-Based Photocatalysts for Water Splitting
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Core-shell nanostructures: perspectives towards drug delivery applications
Part of Journal of materials chemistry. B, p. 8992-9027, 2020
Terahertz plasmonics: The rise of toroidal metadevices towards immunobiosensings
Part of Materials Today, p. 108-130, 2020
Current computational trends in polyanionic cathode materials for Li and Na batteries
Part of Journal of Physics, 2018
Part of Catalysis Science & Technology, p. 545-559, 2017
DNA sequencing with nanopores from an ab initio perspective
Part of Journal of Materials Science, p. 7439-7446, 2012
Part of Journal of Applied Physics, p. 123519, 2007
Chapters in book
Modeling of Electronic Properties of Amorphous Oxides
Part of Encyclopedia of Interfacial Chemistry, p. 319-331, Elsevier, 2018
Conference papers
Part of Materials Today, p. 448-453, 2022
2D MgF2 nanosheet as a promising candidate for thermoelectric material
Part of Materials today, p. 555-558, 2021
Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure
Part of Materials today, p. 526-528, 2021
Revealing the Veil of the Stability of Monolayer Boron Sulfide Upon Air and Humidity Exposure
Part of DAE Solid State Physics Symposium 2019, 2020
2D Monolayer Boron Sulfide as an Efficient Material for Optical Nanodevices
Part of 3rd international conference on condensed matter & applied physics (ICC-2019), 2020
Electronic and optical properties of a structural defect in 2D MgF2 monolayer
Part of 3rd international conference on condensed matter & applied physics (ICC-2019), 2020
A Theoretical Study of Hysteresis Behaviors of 2D Mixed Spin-(1/2,1)Ising Nanopaticles
Part of 2018 6th International Renewable And Sustainable Energy Conference (IRSEC), p. 194-198, 2018
Magnetic Properties of a Diluted Transverse Spin-1 Ising Nanocube with a Longitudinal Crystal-Field
Part of INTERNATIONAL SYMPOSIUM ON CLUSTERS AND NANOMATERIALS, 2017
Some characteristic behaviours of a spin-1/2 Ising nanoparticle
Part of 3Rd Euro-Mediterranean Conference On Materials And Renewable Energies (Emcmre-3), 2016
A 10-nm sized few molecule portable platform to assess molecular electronics properties
2015
Computational Study of the Chaotic Behavior in Single-molecule Conduction
Part of 2013 MRS Spring Meeting, 2013
Part of Proceedings of the 38th International Conference on Metallurgical Coatings and Thin Films (ICMCTF) — ICMCTF 2011, p. 1771-1779, 2011
Transport properties of nucleotides in a graphene nanogap for DNA sequencing
Part of ElecMol’10 5th International Meeting on Molecular Electronics December 6-10, 2010, p. 86-86, 2010
Use of a nanoelectrode nanoparticle bridge platform in molecular electronics
Part of ElecMol’10, 5th International Meeting on Molecular Electronics, Grenoble, France, December 6-10, 2010, p. 116-116, 2010
Control of junction resistances in molecular electronic devices fabricated by FIB
Part of 36th International Conference on Micro and Nano Engineering, MNE2010, Italy (2010), 2010
FIB Fabrication and use of high resistance nanogaps for application in molecular electronics
Part of 17th International Microscopy Congress, IMC17, Brazil, 2010
Fast DNA sequencing via transverse differential conductance
p. 313-316, 2010
Part of Proc IME-6, International Meeting on Electrochromism, Brno, Czech, 2004
Manuscripts (preprints)
The effects of strain and doping on the release of hydrogen fromthe MgH2(110) surface
2013
Transition Metals Doped MgH2 for Hydrogen Storage: A Hybrid Density Functional Calculations
2013
Resonant inelastic soft X-ray scattering of Na2V3O7 nanotubes
A comparative investigation of H2 interaction in Cd- and Zn-based Metal Organic Framework-5
Li+ and H+ Diffusions in Lithium Amide and Hydride: A first-principles study
Conductance of linear carbon wires bridging carbon nanotubes
Cesium bismuth iodide, CsxBiyIz, solar cell compounds from systematic molar ratio variation
Rectifying properties in 90º rotated bilayer black phosphorus nanojunction: A first principle study
Study of C diffusion in WC/W boundaries using Adaptive Kinetic Monte Carlo