Structure, thermodynamics, and diffusion in CaAl2Si2O8 liquid from first-principles molecular dynamics

Nico de Koker

doi:10.1016/j.gca.2010.02.024

Structure, thermodynamics, and diffusion in CaAl2Si2O8 liquid from first-principles molecular dynamics

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2010.02.024 ◽

2010 ◽

Vol 74 (19) ◽

pp. 5657-5671 ◽

Cited By ~ 42

Author(s):

Nico de Koker

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

And Diffusion ◽

First Principles Molecular Dynamics

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Lithium Ion Solvation and Diffusion in Bulk Organic Battery Electrolytes from First Principles Molecular Dynamics

ECS Meeting Abstracts ◽

10.1149/ma2014-02/7/540 ◽

2014 ◽

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Lithium Ion ◽

Ion Solvation ◽

And Diffusion ◽

First Principles Molecular Dynamics

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Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles Molecular Dynamics

ECS Meeting Abstracts ◽

10.1149/ma2016-03/2/1221 ◽

2016 ◽

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Lithium Ion ◽

Ion Solvation ◽

Organic Electrolytes ◽

And Diffusion ◽

First Principles Molecular Dynamics

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Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

10.2172/1331475 ◽

2016 ◽

Cited By ~ 2

Author(s):

Harsh Bhatia ◽

Attila Gyulassy ◽

Mitchell Ong ◽

Vincenzo Lordi ◽

Erik Draeger ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Topological Analysis ◽

And Diffusion ◽

First Principles Molecular Dynamics

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Lithium Ion Solvation and Diffusion in Bulk Organic Battery Electrolytes from First Principles Molecular Dynamics

ECS Meeting Abstracts ◽

10.1149/ma2014-01/24/1075 ◽

2014 ◽

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Lithium Ion ◽

Ion Solvation ◽

And Diffusion ◽

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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Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

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Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

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 ◽

Cited By ~ 33

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) ◽

Cited By ~ 23

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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First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe 5 O 8

Crystal Research and Technology ◽

10.1002/crat.202100076 ◽

2021 ◽

pp. 2100076

Author(s):

Shijie Tan ◽

Wei Zhang ◽

Feng Jiao ◽

Yongchuan Zhou ◽

Lu Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Displacement Energy ◽

Threshold Displacement ◽

First Principles Molecular Dynamics

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