Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)

Abstract We investigate the effect of several nanoscale confinements on structural and dynamical properties of liquid water and binary aqueous mixtures. By means of molecular dynamics simulations based on density functional theory and atomistic force fields. Our main focus is on the dependence on the structure and the hydrogen-bonding-network of the liquids near the confinement interface at atomistic resolution. As a complementary aspect, spatially resolved profiles of the proton NMR chemical shift values are used to quantify the local strength of the hydrogen-bond-network.

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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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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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Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00435a ◽

2020 ◽

Vol 22 (12) ◽

pp. 6690-6697 ◽

Cited By ~ 3

Author(s):

Aman Jindal ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid State ◽

Crystalline State ◽

Md Simulations ◽

Ab Initio Molecular Dynamics ◽

Linear Alcohols ◽

Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

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