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Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064705-064705

2015

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Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (31), p.1116-11166

2012

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Parameter estimation by Density Functional Theory for a lattice-gas model of Br and Cl chemisorption on Ag (1 0 0)

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2011-11, Vol.662 (1), p.130-136

2011

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Passivation effects of fluorine and hydrogen at the SiC–SiO2 interface

Applied physics letters, 2010-12, Vol.97 (24)

2010

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Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles

Journal of the European Ceramic Society, 2021-10, Vol.41 (13), p.6267-6274

2021

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Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC

Applied physics letters, 2007-10, Vol.91 (15)

2007

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First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

Journal of physics. Condensed matter, 2023-10, Vol.35 (43)

2023

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High ionic conductivity materials Li 3 YBr 6 and Li 3 LaBr 6 for solid-state batteries: First-principles calculations

Journal of physics. Condensed matter, 2024-07

2024

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Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics

Journal of the European Ceramic Society, 2022-07, Vol.42 (7), p.3089-3098

2022

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First-principles calculations for the adsorption of water molecules on the Cu(100) surface

Physical review. B, Condensed matter and materials physics, 2004-11, Vol.70 (20), p.205410.1-205410.5, Article 205410

2004

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First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I 3- x - y for solar cell applications

Journal of physics. Condensed matter, 2023-10, Vol.35 (43), p.435501

2023

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Thermal donor formation processes in silicon and the catalytic role of hydrogen

Applied physics letters, 2006-01, Vol.88 (5), p.051916-051916-3

2006

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First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

Journal of physics. Condensed matter, 2024-04, Vol.36 (13), p.135403

2024

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Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-(7 x 7)

Physical review letters, 2005-03, Vol.94 (10), p.106101-106101, Article 106101

2005

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Ab initio calculations for crystalline PEO6:LiPF6 polymer electrolytes

Computational materials science, 2019-04, Vol.160 (C), p.173-179

2019

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Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2

Physical review letters, 2001-06, Vol.86 (26), p.5946-5949

2001

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First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells

Applied physics letters, 2021-04, Vol.118 (14)

2021

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Design of superhard high-entropy diborides v i a high-throughput DFT and thermodynamics calculations

Ceramics international, 2024-05, Vol.50 (10), p.17977-17987

2024

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Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: First-principles calculations and thermodynamics

Journal of applied physics, 2022-02, Vol.131 (7)

2022

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Poisoning and competitive adsorption effects during phenol hydrogenation on platinum in water-alcohol mixtures

Applied catalysis. A, General, 2019-09, Vol.585 (C), p.117199, Article 117199

2019

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Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (33), p.2219-22196

2017

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Hydrogenation of o-cresol on platinum catalyst: Catalytic experiments and first-principles calculations

Applied surface science, 2017-01, Vol.393 (C), p.212-220

2017

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Electronic structures and transition temperatures of high-T cuprate superconductors from first-principles calculations and Landau theory

Journal of alloys and compounds, 2018-10, Vol.764 (C), p.869-880

2018

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Effect of hydrogen coverage on hydrogenation of o-cresol on Pt(111)

Applied surface science, 2018-06, Vol.443 (C), p.575-580

2018

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Hydrogenation of o‑Cresol at the Water/Pt(111) Interface

Journal of physical chemistry. C, 2019-03, Vol.123 (9), p.5378-5384

2019

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Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics

Parameter estimation by Density Functional Theory for a lattice-gas model of Br and Cl chemisorption on Ag (1 0 0)

Passivation effects of fluorine and hydrogen at the SiC–SiO2 interface

Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles

Suppression of interface state generation upon electron injection in nitrided oxides grown on 4H-SiC

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

High ionic conductivity materials Li 3 YBr 6 and Li 3 LaBr 6 for solid-state batteries: First-principles calculations

Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics

First-principles calculations for the adsorption of water molecules on the Cu(100) surface

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I 3- x - y for solar cell applications

Thermal donor formation processes in silicon and the catalytic role of hydrogen

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-(7 x 7)

Ab initio calculations for crystalline PEO6:LiPF6 polymer electrolytes

Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2

First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells

Design of superhard high-entropy diborides v i a high-throughput DFT and thermodynamics calculations

Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: First-principles calculations and thermodynamics

Poisoning and competitive adsorption effects during phenol hydrogenation on platinum in water-alcohol mixtures

Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics

Hydrogenation of o-cresol on platinum catalyst: Catalytic experiments and first-principles calculations

Electronic structures and transition temperatures of high-T cuprate superconductors from first-principles calculations and Landau theory

Effect of hydrogen coverage on hydrogenation of o-cresol on Pt(111)

Hydrogenation of o‑Cresol at the Water/Pt(111) Interface

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