First principles molecular dynamics simulations of diopside (CaMgSi2O6) liquid to high pressure

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2011.04.004 ◽

2011 ◽

Vol 75 (13) ◽

pp. 3792-3802 ◽

Author(s):

Ni Sun ◽

Lars Stixrude ◽

Nico de Koker ◽

Bijaya B. Karki

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4932683 ◽

2015 ◽

Vol 143 (14) ◽

pp. 144506 ◽

Author(s):

Elissaios Stavrou ◽

M. Riad Manaa ◽

Joseph M. Zaug ◽

I-Feng W. Kuo ◽

Philip F. Pagoria ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Equation Of State ◽

Molecular Dynamics Simulations ◽

First Principles ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics simulations of MgSiO3 glass: Structure, density, and elasticity at high pressure

American Mineralogist ◽

10.2138/am.2014.4631 ◽

2014 ◽

Vol 99 (7) ◽

pp. 1304-1314 ◽

Author(s):

D. B. Ghosh ◽

B. B. Karki ◽

L. Stixrude

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Glass Structure ◽

Structure Density ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First principles molecular dynamics simulations of high-pressure melting of diamond

10.1063/12.0001100 ◽

2020 ◽

Author(s):

Kien Nguyen-Cong ◽

Ashley S. Williams ◽

Jonathan T. Willman ◽

Anatoly B. Belonoshko ◽

Ivan I. Oleynik

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Pressure Melting ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Polymeric liquid of phosphorus at high pressure: First-principles molecular-dynamics simulations

Physical Review B ◽

10.1103/physrevb.66.054204 ◽

2002 ◽

Vol 66 (5) ◽

Author(s):

Tetsuya Morishita

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Polymeric Liquid ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics simulations of anorthite (CaAl2Si2O8) glass at high pressure

Physics and Chemistry of Minerals ◽

10.1007/s00269-018-0943-4 ◽

2018 ◽

Vol 45 (6) ◽

pp. 575-587 ◽

Author(s):

Dipta B. Ghosh ◽

Bijaya B. Karki

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

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Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2014.05.044 ◽

2014 ◽

Vol 140 ◽

pp. 410-417 ◽

Author(s):

Xiandong Liu ◽

Jun Cheng ◽

Michiel Sprik ◽

Xiancai Lu ◽

Rucheng Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Clay Minerals ◽

First Principles ◽

Surface Acidity ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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