FIRST-PRINCIPLES ELECTRONIC STRUCTURE CALCULATION AND MOLECULAR DYNAMICS SIMULATION

3D Local Structure and Functionality Design of Materials ◽

10.1142/9789813273672_0007 ◽

2018 ◽

pp. 105-135

Author(s):

Yoshitada Morikawa ◽

Yu Takano

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Dynamics Simulation

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Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.3660356 ◽

2011 ◽

Vol 135 (19) ◽

pp. 194305 ◽

Author(s):

Lin Shen ◽

Lihong Liu ◽

Jun Cao ◽

Wei-Hai Fang

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Dynamics Simulation

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First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

The Physics of Metals and Metallography ◽

10.1134/s0031918x13130012 ◽

2013 ◽

Vol 114 (13) ◽

pp. 1087-1122 ◽

Author(s):

V. I. Anisimov ◽

V. V. Dremov ◽

M. A. Korotin ◽

G. N. Rykovanov ◽

V. V. Ustinov

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Radiation Defects ◽

Functional Theory ◽

The Density Functional Theory

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Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05199e ◽

2016 ◽

Vol 18 (39) ◽

pp. 27366-27376 ◽

Author(s):

Ivor Lončarić ◽

M. Alducin ◽

J. I. Juaristi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

State Of The Art ◽

Electronic Structure Calculations ◽

Dynamics Simulation ◽

O2 Adsorption ◽

Structure Calculations

State of the art simulations show that the physisorption state could be important for O2/Ag(110) adsorption.

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The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

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Formation of Gold Nanowires with Impurities: A First-Principles Molecular Dynamics Simulation

Physical Review Letters ◽

10.1103/physrevlett.98.096102 ◽

2007 ◽

Vol 98 (9) ◽

Author(s):

Eduardo Anglada ◽

José A. Torres ◽

Félix Yndurain ◽

José M. Soler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Gold Nanowires ◽

First Principles Molecular Dynamics

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Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

First Principles Molecular Dynamics

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Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

Molecular Simulation ◽

10.1080/08927020802162892 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 961-965 ◽

Author(s):

Jingcheng Xu ◽

Jijun Zhao ◽

Lizhong Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Thermal Decomposition Behaviour ◽

Decomposition Behaviour ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulation of the Chemical Degradation of Polymer Electrolyte Membranes

ECS Meeting Abstracts ◽

10.1149/ma2012-02/21/2144 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polymer Electrolyte ◽

First Principles ◽

Polymer Electrolyte Membranes ◽

Chemical Degradation ◽

Dynamics Simulation ◽

Electrolyte Membranes ◽

First Principles Molecular Dynamics

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Study on micro-structure and transport properties of KF-NaF-AlF3-Al2O3 system by first-principles molecular dynamics simulation

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2020.109546 ◽

2020 ◽

Vol 235 ◽

pp. 109546

Author(s):

Hui Guo ◽

Jie Li ◽

Hongliang Zhang ◽

Jiawei Luo ◽

Jingkun Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

First Principles ◽

Dynamics Simulation ◽

Micro Structure ◽

First Principles Molecular Dynamics

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First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices

Chemical Physics Letters ◽

10.1016/j.cplett.2019.01.008 ◽

2019 ◽

Vol 717 ◽

pp. 141-146 ◽

Author(s):

Takashi Ikeda

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation

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