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Density functional theory based neural network force fields from energy decompositions

Physical review. B, 2019-02, Vol.99 (6), p.064103, Article 064103

2019

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Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)

Physical review. B, Condensed matter and materials physics, 2004-08, Vol.70 (6), p.064101.1-064101.8, Article 064101

2004

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Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

Physical review. B, 2016-08, Vol.94 (7), Article 075120

2016

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Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments : Glass formation and atomic-level structure

Physical review. B, Condensed matter and materials physics, 2005-06, Vol.71 (22), p.224208.1-224208.9

2005

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Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

Physical review. B, Condensed matter and materials physics, 2007-04, Vol.75 (13), Article 134107

2007

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Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Physical review. B, 2019-04, Vol.99 (16), p.1, Article 161202

2019

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Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

Physical review. B, Condensed matter, 2003-10, Vol.68 (13), Article 134206

2003

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Electron dynamics of shocked polyethylene crystal

Physical review. B, Condensed matter and materials physics, 2012-03, Vol.85 (9), Article 094109

2012

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Ordering and dimensional crossovers in metallic glasses and liquids

Physical review. B, 2017-01, Vol.95 (2), p.024103

2017

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Mechanical properties of connected carbon nanorings via molecular dynamics simulation

Physical review. B, Condensed matter and materials physics, 2005-08, Vol.72 (8), p.085416.1-085416.9, Article 085416

2005

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Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces

Physical review. B, Condensed matter and materials physics, 2005-07, Vol.72 (4), p.045406.1-045406.12

2005

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Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians

Physical review. B, Condensed matter and materials physics, 2004-12, Vol.70 (22), p.224201.1-224201.3, Article 224201

2004

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Phase diagram of MgO from density-functional theory and molecular-dynamics simulations

Physical review. B, Condensed matter, 1999-12, Vol.60 (22), p.15084-15093

1999

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Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

Physical review. B, Condensed matter and materials physics, 2011-12, Vol.84 (22), Article 220101

2011

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First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices

Physical review. B, Condensed matter and materials physics, 2006-06, Vol.73 (23), Article 235419

2006

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Chiral plaquette polaron theory of cuprate superconductivity

Physical review. B, Condensed matter and materials physics, 2007-07, Vol.76 (1), Article 014514

2007

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Origin of static friction and its relationship to adhesion at the atomic scale

Physical review. B, Condensed matter and materials physics, 2007-04, Vol.75 (14), Article 144114

2007

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Critical behavior in spallation failure of metals

Physical review. B, Condensed matter, 2001-02, Vol.63 (6), Article 060103

2001

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Ordering and dimensional crossovers in metallic glasses and liquids

Physical review. B, 2017-01, Vol.95 (2)

2017

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Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum

Physical review. B, Condensed matter, 2003-07, Vol.68 (1), Article 014104

2003

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Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

Physical review. B, Condensed matter, 2002-08, Vol.66 (8), Article 085420

2002

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Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

Physical review. B, Condensed matter, 2003-04, Vol.67 (14), Article 140101

2003

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Infinite-range Heisenberg model and high-temperature superconductivity

Physical review. B, Condensed matter, 1993-11, Vol.48 (17), p.13002-13017

1993

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Density functional theory based neural network force fields from energy decompositions

Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)

Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments : Glass formation and atomic-level structure

Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

Electron dynamics of shocked polyethylene crystal

Ordering and dimensional crossovers in metallic glasses and liquids

Mechanical properties of connected carbon nanorings via molecular dynamics simulation

Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces

Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians

Phase diagram of MgO from density-functional theory and molecular-dynamics simulations

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices

Chiral plaquette polaron theory of cuprate superconductivity

Origin of static friction and its relationship to adhesion at the atomic scale

Critical behavior in spallation failure of metals

Ordering and dimensional crossovers in metallic glasses and liquids

Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum

Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

Infinite-range Heisenberg model and high-temperature superconductivity

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