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

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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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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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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Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽

10.1002/cphc.200800177 ◽

2008 ◽

Vol 9 (14) ◽

pp. 2099-2103 ◽

Cited By ~ 38

Author(s):

Ivano Tavernelli ◽

Marie-Pierre Gaigeot ◽

Rodolphe Vuilleumier ◽

Carlos Stia ◽

Marie-Anne Hervé du Penhoat ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Time Dependent ◽

Water Radiolysis ◽

Functional Theory ◽

Dynamics Simulations ◽

Dependent Density

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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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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 accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04202f ◽

2015 ◽

Vol 17 (1) ◽

pp. 365-375 ◽

Cited By ~ 37

Author(s):

Changming Fang ◽

Wun-Fan Li ◽

Rik S. Koster ◽

Jiří Klimeš ◽

Alfons van Blaaderen ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Plane Wave ◽

Aqueous Solutions ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Accurate Calculation ◽

Functional Theory ◽

Dynamics Simulations

Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry.

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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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