Wei Luo

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

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

Part of Chinese Chemical Letters, 2026

• DOI for Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes
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Temperature-Dependent Dynamical Stability and Diffusion in Hydrogen-Substituted Derivatives of Parent Janus WS₂ van der Waals Monolayer

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Luo, Wei; Bovornratanaraks, Thiti

Part of The Journal of Physical Chemistry C, p. 6313-6319, 2026

• DOI for Temperature-Dependent Dynamical Stability and Diffusion in Hydrogen-Substituted Derivatives of Parent Janus WS₂ van der Waals Monolayer
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Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 903-911, 2026

• DOI for Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights
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Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing

Zhang, Zihan; Ahuja, Rajeev; Luo, Wei

Part of Advanced Theory and Simulations, 2026

• DOI for Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing
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Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion

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

Part of ESCIENCE, 2026

• DOI for Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion
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Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes

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

Part of Chinese Chemical Letters, 2026

• DOI for Metal diborides as robust and highly stable electrodes for efficient electrocatalytic reduction of CO2 to CO in ionic liquid-based electrolytes
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Temperature-Dependent Dynamical Stability and Diffusion in Hydrogen-Substituted Derivatives of Parent Janus WS₂ van der Waals Monolayer

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Luo, Wei; Bovornratanaraks, Thiti

Part of The Journal of Physical Chemistry C, p. 6313-6319, 2026

• DOI for Temperature-Dependent Dynamical Stability and Diffusion in Hydrogen-Substituted Derivatives of Parent Janus WS₂ van der Waals Monolayer
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Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights

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

Part of Physical Chemistry, Chemical Physics - PCCP, p. 903-911, 2026

• DOI for Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights
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Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing

Zhang, Zihan; Ahuja, Rajeev; Luo, Wei

Part of Advanced Theory and Simulations, 2026

• DOI for Enhanced Selectivity by Planar Hyper-Coordinate Transition Metals for Biosensing
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Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion

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

Part of ESCIENCE, 2026

• DOI for Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion
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Superconductivity in LaHeH8 under High Pressure

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

Part of The Journal of Physical Chemistry C, p. 17902-17909, 2025

• DOI for Superconductivity in LaHeH8 under High Pressure
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Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen

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

Part of Nano Energy, 2025

• DOI for Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen
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Activating Transition-Metal Oxides through In Situ Regulation of Lower Hubbard Band for Catalytic Conversion of Lithium Polysulfides

Zeng, Pan; Hu, Yinqi; Su, Bin; Chen, Xiaojuan et al.

Part of ACS Nano, p. 17824-17833, 2025

• DOI for Activating Transition-Metal Oxides through In Situ Regulation of Lower Hubbard Band for Catalytic Conversion of Lithium Polysulfides

Unexpected ultraviolet plasmonic properties of Ge₂Sb₂Te₅: Exploration through double Tauc-Lorentz model

Zhong, Haodong; Zhao, Xiaofeng; Xue, Xiaotian; Hu, Yunhan et al.

Part of Journal of Applied Physics, 2025

• DOI for Unexpected ultraviolet plasmonic properties of Ge₂Sb₂Te₅: Exploration through double Tauc-Lorentz model
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Phonon-mediated high-temperature superconductivity in clathrate superhydride ThCeH18 under pressure

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

Part of Scientific Reports, 2025

• DOI for Phonon-mediated high-temperature superconductivity in clathrate superhydride ThCeH18 under pressure
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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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Influence of aluminium substitution on phonon mediated-superconductivity in sodium host atom with carbon hexagon-like structure under varying pressure

Tsuppayakorn-aek, Prutthipong; Pluengphon, Prayoonsak; Sukmas, Wiwittawin; Kotmool, Komsilp et al.

Part of Physica Scripta, 2025

• DOI for Influence of aluminium substitution on phonon mediated-superconductivity in sodium host atom with carbon hexagon-like structure under varying pressure

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

Superconductivity of Sc(BN)₃ under pressure

Tunghathaithip, Naraphorn; Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Luo, Wei et al.

Part of Journal of Applied Physics, 2025

• DOI for Superconductivity of Sc(BN)₃ under pressure
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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

Exploring Hydrogen-Bearing Metallic Alloys: Phonon-Mediated Superconductivity in (Zr,Hf)H₃ under High Pressure

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Kotmool, Komsilp; Luo, Wei et al.

Part of The Journal of Physical Chemistry C, p. 571-579, 2024

• DOI for Exploring Hydrogen-Bearing Metallic Alloys: Phonon-Mediated Superconductivity in (Zr,Hf)H₃ under High Pressure
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Stabilizing Phonon-Mediated High-Temperature Superconductivity via Helium Substitution in Pressurized Lithium Hexahydride

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

Part of The Journal of Physical Chemistry C, p. 13968-13978, 2024

• DOI for Stabilizing Phonon-Mediated High-Temperature Superconductivity via Helium Substitution in Pressurized Lithium Hexahydride
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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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Hydrogenation-induced superconducting properties of MgB2 2 investigated using Migdal-Eliashberg formalism: Insights from a first-principles study

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Pluengphon, Prayoonsak; Petchsirivej, Sukanya et al.

Part of Computational materials science, 2024

• DOI for Hydrogenation-induced superconducting properties of MgB2 2 investigated using Migdal-Eliashberg formalism: Insights from a first-principles study

Impact of quantum fluctuations thermally renormalize lattice vibrations on superconducting state of transition metal functionalized two-dimensional hydrides monolayer

Tsuppayakorn-aek, Prutthipong; Sukmas, Wiwittawin; Luo, Wei; Bovornratanaraks, Thiti

Part of International journal of hydrogen energy, p. 420-433, 2024

• DOI for Impact of quantum fluctuations thermally renormalize lattice vibrations on superconducting state of transition metal functionalized two-dimensional hydrides 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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From Stability to Superconductivity: A First-Principles Investigation of Sr-N Phases under Pressures and the N-Enhanced T_c Phenomenon

Sukmas, Wiwittawin; Tsuppayakorn-aek, Prutthipong; Luo, Wei; Bovornratanaraks, Thiti

Part of The Journal of Physical Chemistry C, p. 8374-8383, 2024

• DOI for From Stability to Superconductivity: A First-Principles Investigation of Sr-N Phases under Pressures and the N-Enhanced T_c Phenomenon
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Thermodynamic and dynamic stability of NaLiC4: Exploring superconductivity in a layered hexagonal compound through first-principles calculations

Pluengphon, Prayoonsak; Sukmas, Wiwittawin; Tsuppayakorn-aek, Prutthipong; Kotmool, Komsilp et al.

Part of Journal of Physics and Chemistry of Solids, 2024

• DOI for Thermodynamic and dynamic stability of NaLiC4: Exploring superconductivity in a layered hexagonal compound through first-principles calculations

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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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

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

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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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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Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition

Tsuppayakorn-Aek, Prutthipong; Pluengphon, Prayoonsak; Sukmas, Wiwittawin; Sukserm, Akkarach et al.

Part of Ceramics International, p. 20088-20095, 2023

• DOI for Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition

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

Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress

Werner, Konstantin V.; Niessen, Frank; Luo, Wei; Lu, Song et al.

Part of Materialia, 2023

• DOI for Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress
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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

Unveiling the Enigma of Matter under Extreme Conditions: From Planetary Cores to Functional Materials

Song, Yang; Luo, Wei; Wang, Yuejian; Jin, Changqing

Part of Scientific Reports, 2023

• DOI for Unveiling the Enigma of Matter under Extreme Conditions: From Planetary Cores to Functional Materials
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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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Role of anharmonicity in phonon-mediated superconductivity of quasi- van der Waals layered XP2 (X = As, Sb, Bi) structures: Insight from first-principles calculations

Tsuppayakorn-aek, Prutthipong; Pluengphon, Prayoonsak; Sukmas, Wiwittawin; Sakulkalavek, Aparporn et al.

Part of Journal of Alloys and Compounds, 2023

• DOI for Role of anharmonicity in phonon-mediated superconductivity of quasi- van der Waals layered XP2 (X = As, Sb, Bi) structures: Insight from first-principles calculations

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

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

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

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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Superconducting Gap of Pressure Stabilized (Al0.5Zr0.5)H3 from Ab Initio Anisotropic Migdal-Eliashberg Theory

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

Part of ACS Omega, p. 28190-28197, 2022

• DOI for Superconducting Gap of Pressure Stabilized (Al0.5Zr0.5)H3 from Ab Initio Anisotropic Migdal-Eliashberg Theory
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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

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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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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Quadruple perovskite CaCu₃Fe₂Re₂O₁₂: A potential actuator based on a multiscale model

Liu, Zeliang; Li, Huijian; Yang, Xiao; Luo, Wei

Part of Materials Today Communications, 2022

• DOI for Quadruple perovskite CaCu₃Fe₂Re₂O₁₂: A potential actuator based on a multiscale model
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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

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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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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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

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

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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

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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

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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

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 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

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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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

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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Superconductivity of superhydride CeH(10)under high pressure

Tsuppayakorn-aek, Prutthipong; Pinsook, Udomsilp; Luo, Wei; Ahuja, Rajeev et al.

Part of Materials Research Express, 2020

• DOI for Superconductivity of superhydride CeH(10)under high pressure
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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

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

Electronic structure and dynamic properties of two-dimensional W x Mo 1?: x S 2 ternary alloys from first -principles calculations

Meng, Dongxue; Li, Mingkai; Long, Debing; Cheng, Yang et al.

Part of Computational materials science, 2020

• DOI for Electronic structure and dynamic properties of two-dimensional W x Mo 1?: x S 2 ternary alloys from first -principles calculations

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

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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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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

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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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

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

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

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

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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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

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

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

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

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
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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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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

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

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

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

Necessary and sufficient elastic stability conditions in 21 quasicrystal Laue classes

Liu, Zeliang; Li, Huijian; Fan, Changzeng; Luo, Wei

Part of European journal of mechanics. A, Solids, p. 30-39, 2017

• DOI for Necessary and sufficient elastic stability conditions in 21 quasicrystal Laue classes

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

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

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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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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

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

Zhang, Xinyu; Qin, Jiaqian; Liu, Hanyu; Zhang, Shiliang et al.

Part of Scientific Reports, 2015

• DOI for Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
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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

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A new, layered monoclinic phase of Co3O4 at high pressure

Kaewmaraya, Thanayut; Luo, Wei; Yang, Xiao; Panigrahi, Puspamitra et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 19957-19961, 2015

• DOI for A new, layered monoclinic phase of Co3O4 at high pressure

Cerium; Crystal Structure and Position in The Periodic Table

Johansson, Borje; Luo, Wei; Li, Sa; Ahuja, Rajeev

Part of Scientific Reports, p. 6398, 2014

• DOI for Cerium; Crystal Structure and Position in The Periodic Table

Improvement in the desorption of H-2 from the MgH2 (110) surface by means of doping and mechanical strain

Sun, Weiwei; Hussain, Tanveer; De Sarkar, Abir; Maark, Tuhina Adit et al.

Part of Computational materials science, p. 165-169, 2014

• DOI for Improvement in the desorption of H-2 from the MgH2 (110) surface by means of doping and mechanical strain

Revealing an unusual transparent phase of superhard iron tetraboride under high pressure

Kotmool, Komsilp; Kaewmaraya, Thanayut; Chakraborty, Sudip; Anversa, Jonas et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 17050-17053, 2014

• DOI for Revealing an unusual transparent phase of superhard iron tetraboride under high pressure

Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6

Li, Yan-Ling; Luo, Wei; Chen, Xiao-Jia; Zeng, Zhi et al.

Part of Scientific Reports, p. 3331, 2013

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Single-layer MoS2 as an efficient photocatalyst

Li, Yunguo; Li, Yan-Ling; Araujo, Carlos Moyses; Luo, Wei et al.

Part of Catalysis Science & Technology, p. 2214-2220, 2013

• DOI for Single-layer MoS2 as an efficient photocatalyst

Pressure-induced superconductivity in CaC₂

Li, Yan-Ling; Luo, Wei; Zeng, Zhi; Lin, Hai-Qing et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9289-9294, 2013

• DOI for Pressure-induced superconductivity in CaC₂

Lithium and Calcium Carbides with Polymeric Carbon Structures

Benson, Daryn; Li, Yanling; Luo, Wei; Ahuja, Rajeev et al.

Part of Inorganic Chemistry, p. 6402-6406, 2013

• DOI for Lithium and Calcium Carbides with Polymeric Carbon Structures

Role of correlation and relativistic effects in MAX phases

Sun, Weiwei; Luo, Wei; Ahuja, Rajeev

Part of Journal of Materials Science, p. 7615-7620, 2012

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Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure

Srepusharawoot, P.; Luo, Wei; Bovornratanaraks, T.; Ahuja, Rajeev et al.

Part of Solid State Communications, p. 1172-1175, 2012

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High pressure, mechanical, and optical properties of ZrW₂O₈

Ramzan, Muhammad; Luo, Wei; Ahuja, Rajeev

Part of Journal of Applied Physics, 2011

• DOI for High pressure, mechanical, and optical properties of ZrW₂O₈

Dynamical stability of body center cubic iron at the Earth's core conditions

Luo, Wei; Johansson, Börje; Eriksson, Olle; Arapan, Sergiu et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9962-9964, 2010

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Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

Mao, Wendy L.; Wang, Lin; Ding, Yang; Yang, Wenge et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9965-9968, 2010

• DOI for Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

Substitutional alloy of Ce and Al

Zeng, Qiao-Shi; Ding, Yang; Mao, Wendy L; Luo, Wei et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 2515-2518, 2009

• DOI for Substitutional alloy of Ce and Al

Electronic and elastic properties of CaF2 under high pressure from ab initio calculations

Shi, H; Luo, Wei; Johansson, Börje; Ahuja, Rajeev

Part of Journal of Physics, p. 415501, 2009

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Synthesis and compressive behavior of Cr2GeC up to 48 GPa

Phatak, Nishad A.; Kulkarni, Shrinivas R.; Drozd, Vadym; Saxena, Surendra K. et al.

Part of Journal of Alloys and Compounds, p. 220-225, 2008

• DOI for Synthesis and compressive behavior of Cr2GeC up to 48 GPa

First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3

Shi, H.; Luo, Wei; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B. Condensed Matter and Materials Physics, p. 155119, 2008

• DOI for First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3

Magnetic Fe(n+1)AC(n) (n=1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory

Luo, Wei; Ahuja, Rajeev

Part of Journal of Physics, 2008

• DOI for Magnetic Fe(n+1)AC(n) (n=1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory

NANOLAYERED MAX PHASES FROM ab initio CALCULATIONS

Luo, Wei; Fang, C. M.; Ahuja, Rajeev

Part of International Journal of Modern Physics B, p. 4495-4499, 2008

Electronic structure of a thermoelectric material: CsBi4Te6

Luo, Wei; de Almeida, J. Souza; Osorio-Guillen, J. M.; Ahuja, Rajeev

Part of Journal of Physics and Chemistry of Solids, p. 2274-2276, 2008

• DOI for Electronic structure of a thermoelectric material: CsBi4Te6

Study of Ti2SC under compression up to 47 GPa

Kulkarni, Shrinivas R.; Vennila, R. Selva; Phatak, Nishad A.; Saxena, S. K. et al.

Part of Journal of Alloys and Compounds, 2008

• DOI for Study of Ti2SC under compression up to 47 GPa

Elemental engineering: Epitaxial uranium thin films

Springell, R.; Detlefs, B.; Lander, G. H.; Ward, R. C. C. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 193403, 2008

• DOI for Elemental engineering: Epitaxial uranium thin films

Ab initio prediction of high-pressure structural phase transition in BaH2

Luo, Wei; Ahuja, Rajeev

Part of Journal of Alloys and Compounds, p. 405-408, 2007

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The unique high-pressure behavior of curiurn probed further using alloys

Heathman, S.; Haire, R. G.; Le Bihan, T.; Ahuja, Rajeev et al.

Part of Journal of Alloys and Compounds, p. 138-141, 2007

• DOI for The unique high-pressure behavior of curiurn probed further using alloys

Noblest of all metals is structurally unstable at high pressure

Dubrovinsky, L.; Dubrovinskaia, N.; Crichton, W. A.; Mikhaylushkin, Arkady S. et al.

Part of Physical Review Letters, 2007

• DOI for Noblest of all metals is structurally unstable at high pressure

Structural phase transition of vanadium at 69 GPa

Ding, Yang; Ahuja, Rajeev; Shu, Jinfu; Chow, Paul et al.

Part of Physical Review Letters, 2007

• DOI for Structural phase transition of vanadium at 69 GPa

High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy

Ahuja, Rajeev; Luo, Wei; Johansson, Börje

Part of High Pressure Research, p. 377-381, 2006

• DOI for High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy

Ab initio investigation on the phase stability of Ti3SiC2, Ti3Si0.5Ge0.5C2 and

Ahuja, Rajeev; Sun, Z; Luo, Wei

Part of High Pressure Research, p. 127, 2006

Structural phase transitions in brookite-type TiO2 under high pressure

Luo, Wei; Ahuja, Rajeev; Johansson, Börje

Part of Solid State Communications, p. 49, 2005

Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure

Dubrovinsky, L.; Dubrovinskaia, N.; S. de Almeida, J.; Luo, Wei et al.

Part of Nature

Promise and reality of organic electrodes from materials design and charge storage perspective

Banerjee, Amitava; Khossossi, Nabil; Luo, Wei; Ahuja, Rajeev

Part of Journal of Materials Chemistry A, p. 15215-15234, 2022

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The effects of strain and doping on the release of hydrogen fromthe MgH2(110) surface

Sun, Weiwei; Hussain, Tanveer; Sarkar, Abir De; Maark, Tuhina Adit et al.

2013

Study of C diffusion in WC/W boundaries using Adaptive Kinetic Monte Carlo

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

interfaceBuilder, a python tool for building and analyzing interfaces suitable for use in large screening applications

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