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Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

The Journal of chemical physics, 2015-12, Vol.143 (24), p.244508-244508

2015

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Energetics of native point defects in GaN: A density-functional study

Microelectronic engineering, 2015-11, Vol.147, p.51-54

2015

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Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

The journal of physical chemistry. B, 2016-08, Vol.120 (30), p.7456-7470

2016

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Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

The Journal of chemical physics, 2015-01, Vol.142 (3), p.034501-034501

2015

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Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Physical review. B, 2018-03, Vol.97 (12), Article 121112

2018

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Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

The journal of physical chemistry letters, 2013-12, Vol.4 (24), p.4241-4246

2013

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Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3456-3462

2016

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Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

Applied physics letters, 2015-11, Vol.107 (21)

2015

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Migration of Mg and other interstitial metal dopants in GaN

Physica status solidi. PSS-RRL. Rapid research letters, 2017-07, Vol.11 (7), p.n/a

2017

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Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

Applied physics letters, 2017-02, Vol.110 (7)

2017

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Self-compensation due to point defects in Mg-doped GaN

Physical review. B, 2016-04, Vol.93 (16), Article 165207

2016

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Neural network interatomic potential for the phase change material GeTe

Physical review. B, Condensed matter and materials physics, 2012-05, Vol.85 (17), Article 174103

2012

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Electronic Levels of Excess Electrons in Liquid Water

The journal of physical chemistry letters, 2017-05, Vol.8 (9), p.2055-2059

2017

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Ab initio Electronic Structure of Liquid Water

Physical review letters, 2016-10, Vol.117 (18), p.186401-186401, Article 186401

2016

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Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

Physical review. B, Condensed matter and materials physics, 2015-09, Vol.92 (12), Article 125304

2015

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Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Applied physics letters, 2013-07, Vol.103 (4)

2013

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Defect levels at GaAs/Al2O3 interfaces: As–As dimer vs. Ga dangling bond

Applied surface science, 2014-02, Vol.291, p.16-19

2014

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Migration of Mg and other interstitial metal dopants in GaN (Phys. Status Solidi RRL 7/2017)

Physica status solidi. PSS-RRL. Rapid research letters, 2017-07, Vol.11 (7), p.n/a

2017

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Origin of Fermi-level pinning at GaAs surfaces and interfaces

Journal of physics. Condensed matter, 2014-12, Vol.26 (49), p.492202-492202

2014

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Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Physical review materials, 2018-07, Vol.2 (7), Article 073803

2018

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First principles study of As 2 p core-level shifts at GaAs/Al2O3 interfaces

Applied physics letters, 2013-05, Vol.102 (20)

2013

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Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Microelectronic engineering, 2015-11, Vol.147, p.260-263

2015

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Band alignment and chemical bonding at the GaAs/Al{sub 2}O{sub 3} interface: A hybrid functional study

Applied physics letters, 2015-11, Vol.107 (21)

2015

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First-Principles Study of the Hydrogenation Process of Li2NH

Journal of physical chemistry. C, 2011-07, Vol.115 (27), p.13496-13501

2011

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First-Principles Study of the Hydrogenation Process of Li 2 NH

Journal of physical chemistry. C, 2011-07, Vol.115 (27), p.13496-13501

2011

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Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Energetics of native point defects in GaN: A density-functional study

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

Migration of Mg and other interstitial metal dopants in GaN

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

Self-compensation due to point defects in Mg-doped GaN

Neural network interatomic potential for the phase change material GeTe

Electronic Levels of Excess Electrons in Liquid Water

Ab initio Electronic Structure of Liquid Water

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Defect levels at GaAs/Al2O3 interfaces: As–As dimer vs. Ga dangling bond

Migration of Mg and other interstitial metal dopants in GaN (Phys. Status Solidi RRL 7/2017)

Origin of Fermi-level pinning at GaAs surfaces and interfaces

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

First principles study of As 2 p core-level shifts at GaAs/Al2O3 interfaces

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Band alignment and chemical bonding at the GaAs/Al{sub 2}O{sub 3} interface: A hybrid functional study

First-Principles Study of the Hydrogenation Process of Li2NH

First-Principles Study of the Hydrogenation Process of Li 2 NH

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