Wei Luo

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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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

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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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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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

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

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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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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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

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

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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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

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

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

Part of Scientific Reports, 2021

• DOI for Stabilization and electronic topological transition of hydrogen-rich metal Li₅MoH₁₁ under high pressures from first-principles predictions
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Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

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

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

• DOI for Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations
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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, Basic research, 2021

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

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

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

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

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

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

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

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

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

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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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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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

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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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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Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage

Naqvi, Syeda Rabab; Rao, Gollu Sankar; Luo, Wei; Ahuja, Rajeev et al.

Part of ChemPhysChem, p. 513-518, 2017

• DOI for Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage

Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

Naqvi, Syeda Rabab; Hussain, T.; Luo, Wei; Ahuja, Rajeev

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

• DOI for Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

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

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

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

Part of Scientific Reports, 2016

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

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

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

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

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

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

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

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

• DOI for Role of correlation and relativistic effects in MAX phases

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

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

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

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

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

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

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

• DOI for Promise and reality of organic electrodes from materials design and charge storage perspective
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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.