Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates

Nicholas J. Mosey; Tom K. Woo; Martin H. Müser

doi:10.1103/physrevb.72.054124

Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates

Physical Review B ◽

10.1103/physrevb.72.054124 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 18

Author(s):

Nicholas J. Mosey ◽

Tom K. Woo ◽

Martin H. Müser

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Energy Dissipation ◽

First Principles ◽

Quantum Chemical ◽

First Principles Molecular Dynamics

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High pressure reactivity of propene by first principles molecular dynamics calculations

The Journal of Chemical Physics ◽

10.1063/1.1647051 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5327-5333 ◽

Cited By ~ 18

Author(s):

Martina Mugnai ◽

Gianni Cardini ◽

Vincenzo Schettino

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

First Principles ◽

Pressure Reactivity ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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J111026 First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Studies of Super-Low Friction Mechanism on Carbon Nitride Films Interface

The Proceedings of Mechanical Engineering Congress Japan ◽

10.1299/jsmemecj.2012._j111026-1 ◽

2012 ◽

Vol 2012 (0) ◽

pp. _J111026-1-_J111026-4

Author(s):

Seiichiro SATO ◽

Kentaro HAYASHI ◽

Shandan BAI ◽

Yuji HIGUCHI ◽

Nobuki OZAWA ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Quantum Chemical ◽

Carbon Nitride ◽

Tight Binding ◽

Low Friction ◽

Friction Mechanism ◽

Quantum Chemical Molecular Dynamics ◽

First Principles Molecular Dynamics

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Carboborosilazane ceramics: initial reactions between TSDE and methylamine – a combined quantum chemical and first principles molecular dynamics study

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2005.01.025 ◽

2005 ◽

Vol 351 (12-13) ◽

pp. 1113-1120

Author(s):

Silke Reinhardt ◽

Christel M. Marian

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Quantum Chemical ◽

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 ◽

Cited By ~ 23

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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High pressure chemistry of thioaldehydes: A first-principles molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.4967519 ◽

2016 ◽

Vol 145 (19) ◽

pp. 194506 ◽

Cited By ~ 1

Author(s):

Yaoting Zhang ◽

Nicholas J. Mosey

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

First Principles ◽

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 ◽

Cited By ~ 41

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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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 ◽

Cited By ~ 1

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

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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 ◽

Cited By ~ 45

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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First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on TribochemicalReaction Dynamics and Low-Friction Mechanismof Diamond-Like Carbon

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2012-0022 ◽

2013 ◽

Vol 12 (1) ◽

pp. A3-A13 ◽

Cited By ~ 3

Author(s):

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Diamond Like Carbon ◽

Low Friction ◽

Dynamics Simulations ◽

Quantum Chemical Molecular Dynamics ◽

First Principles Molecular Dynamics

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