First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

Shigeaki Ono

doi:10.3390/ijms10104342

First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

International Journal of Molecular Sciences ◽

10.3390/ijms10104342 ◽

2009 ◽

Vol 10 (10) ◽

pp. 4342-4351 ◽

Cited By ~ 15

Author(s):

Shigeaki Ono

Keyword(s):

Molecular Dynamics ◽

Equation Of State ◽

First Principles ◽

Molecular Dynamics Calculations ◽

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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Hydrogen adsorption and etching on the Si-rich 3C-SiC(001)3×2surface: First-principles molecular dynamics calculations

Physical Review B ◽

10.1103/physrevb.79.085314 ◽

2009 ◽

Vol 79 (8) ◽

Cited By ~ 13

Author(s):

Peter Deák ◽

Bálint Aradi ◽

Jan M. Knaup ◽

Thomas Frauenheim

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Hydrogen Adsorption ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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First-Principles Molecular-Dynamics Calculations in Precision Engineering

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.79.917 ◽

2013 ◽

Vol 79 (10) ◽

pp. 917-920

Author(s):

Kouji INAGAKI

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Precision Engineering ◽

Molecular Dynamics Calculations ◽

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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First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

Surface Science ◽

10.1016/s0039-6028(02)01776-4 ◽

2002 ◽

Vol 515 (2-3) ◽

pp. 287-295 ◽

Cited By ~ 11

Author(s):

Hiromi Okada ◽

Kouji Inagaki ◽

Hidekazu Goto ◽

Katsuyoshi Endo ◽

Kikuji Hirose ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Dissociative Adsorption ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations

Applied Surface Science ◽

10.1016/0169-4332(94)90136-8 ◽

1994 ◽

Vol 75 (1-4) ◽

pp. 58-63 ◽

Cited By ~ 1

Author(s):

Jun Yamauchi ◽

Masaru Tsukada

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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Nonlocal STM Manipulation of Chlorobenzene on Si(111)-7 × 7: Potentials, Kinetics, and First-Principles Molecular Dynamics Calculations for Open Systems

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c02612 ◽

2021 ◽

Author(s):

Tina Gaebel ◽

Daniel Bein ◽

Daniel Mathauer ◽

Manuel Utecht ◽

Richard Palmer ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Open Systems ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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First-Principles Molecular-Dynamics Calculations in Precision Engineering

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.79.836 ◽

2013 ◽

Vol 79 (9) ◽

pp. 836-839

Author(s):

Kouji INAGAKI

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Precision Engineering ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations

The Journal of Chemical Physics ◽

10.1063/1.479855 ◽

1999 ◽

Vol 111 (20) ◽

pp. 9434-9440 ◽

Cited By ~ 30

Author(s):

A. Marco Saitta ◽

Michael L. Klein

Keyword(s):

Molecular Dynamics ◽

Energy Storage ◽

First Principles ◽

Strain Energy ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

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New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures

Nanoscale ◽

10.1039/c9nr03986d ◽

2019 ◽

Vol 11 (29) ◽

pp. 14042-14049 ◽

Cited By ~ 4

Author(s):

Guoqing Wang ◽

Bo Xu ◽

Jing Shi ◽

Musheng Wu ◽

Haibin Su ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Diffusion Coefficients ◽

Anode Materials ◽

Molecular Dynamics Calculations ◽

Si Anode ◽

The Relationship ◽

First Principles Molecular Dynamics

The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

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