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

Download Full-text

First-Principles Molecular Dynamics Simulation for Calcium under High-Pressure: Thermodynamic Effect on Simple Cubic Structure

Journal of the Physical Society of Japan ◽

10.1143/jpsj.81.124601 ◽

2012 ◽

Vol 81 (12) ◽

pp. 124601 ◽

Author(s):

Takahiro Ishikawa ◽

Hitose Nagara ◽

Naoshi Suzuki ◽

Katsuya Shimizu

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Simple Cubic ◽

Thermodynamic Effect ◽

Cubic Structure ◽

First Principles Molecular Dynamics

Download Full-text

First principles centroid molecular dynamics simulation of high pressure ices

The Journal of Chemical Physics ◽

10.1063/1.5003055 ◽

2018 ◽

Vol 148 (10) ◽

pp. 102332 ◽

Author(s):

Takashi Ikeda

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation

Download Full-text

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

Download Full-text

Molecular dynamics simulation of high-pressure CO2 pasteurization reveals the interfacial denaturation of proteins at CO2/water interface

Journal of CO2 Utilization ◽

10.1016/j.jcou.2019.10.004 ◽

2020 ◽

Vol 35 ◽

pp. 256-264 ◽

Author(s):

Hassan Monhemi ◽

Samaneh Dolatabadi

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Water Interface ◽

High Pressure Co2 ◽

Denaturation Of Proteins

Download Full-text

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

Download Full-text

Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2014.03.028 ◽

2014 ◽

Vol 74 ◽

pp. 39-42 ◽

Author(s):

Mauro C.C. Ribeiro ◽

Agílio A.H. Pádua ◽

Margarida F.C. Gomes

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text