Dynamics of ultrathin gold layers on vitreous silica probed by density functional theory

Carolin Hühn; Lothar Wondraczek; Marek Sierka

doi:10.1039/c5cp04803f

Dynamics of ultrathin gold layers on vitreous silica probed by density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04803f ◽

2015 ◽

Vol 17 (41) ◽

pp. 27488-27495 ◽

Cited By ~ 3

Author(s):

Carolin Hühn ◽

Lothar Wondraczek ◽

Marek Sierka

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Vitreous Silica ◽

Functional Theory ◽

Silica Surfaces ◽

Dynamics Simulations

Ab initio molecular dynamics simulations demonstrate substantial differences in Au agglomeration behavior on hydroxyl-free and hydroxylated vitreous silica surfaces.

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The H2S dimer revisited – Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.112821 ◽

2020 ◽

Vol 1180 ◽

pp. 112821

Author(s):

Cláudio M. Lousada ◽

Pavel A. Korzhavyi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Wave Function ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

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Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

Physical Chemistry Chemical Physics ◽

10.1039/c8cp03857k ◽

2018 ◽

Vol 20 (36) ◽

pp. 23717-23725 ◽

Cited By ~ 4

Author(s):

Vesa Hänninen ◽

Garold Murdachaew ◽

Gilbert M. Nathanson ◽

R. Benny Gerber ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Formic Acid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

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Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch010 ◽

1998 ◽

pp. 159-169 ◽

Cited By ~ 1

Author(s):

Dongqing Wei ◽

Dennis R. Salahub

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Dynamics Simulations

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Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/0009-2614(96)00351-x ◽

1996 ◽

Vol 255 (1-3) ◽

pp. 187-194 ◽

Cited By ~ 13

Author(s):

Volker Termath ◽

Joachim Sauer

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Integration Schemes ◽

Dynamics Simulations

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Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

The Journal of Chemical Physics ◽

10.1063/1.1419057 ◽

2001 ◽

Vol 115 (23) ◽

pp. 10808-10813 ◽

Cited By ~ 94

Author(s):

Christian F. Schwenk ◽

Hannes H. Loeffler ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory ◽

Classical Simulation ◽

Dynamics Simulations ◽

Three Body

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Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06415 ◽

2016 ◽

Vol 120 (35) ◽

pp. 19547-19557 ◽

Cited By ~ 4

Author(s):

Dan C. Sorescu ◽

Betsy M. Rice

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Shock Hugoniot ◽

Dynamics Simulations

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Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.78.045202 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 105

Author(s):

E. Holmström ◽

A. Kuronen ◽

K. Nordlund

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Defect Production ◽

Functional Theory ◽

Dynamics Simulations

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FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Cited By ~ 4

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

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