First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system

First Principles ◽

Tight Binding ◽

Hydrogen System ◽

First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2018.08.017 ◽

2019 ◽

Vol 158 ◽

pp. 11-15 ◽

Cited By ~ 7

Author(s):

Chongze Hu ◽

Jian Luo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Boundary ◽

First Principles ◽

Hybrid Monte Carlo ◽

First Order ◽

Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

Applied Surface Science ◽

10.1016/j.apsusc.2016.07.112 ◽

2016 ◽

Vol 389 ◽

pp. 316-323 ◽

Cited By ~ 22

Author(s):

Xiang-Ping Kong ◽

Juan Wang

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

6AM2-C-6 Low Friction Mechanism of Carbon Nitride Based on Tight-Binding Quantum Chemical Molecular Dynamics and First-Principles Molecular Dynamics Simulations

The Proceedings of the Symposium on Micro-Nano Science and Technology ◽

10.1299/jsmemnm.2013.5.119 ◽

2013 ◽

Vol 2013.5 (0) ◽

pp. 119-120

Author(s):

Seiichiro Sato ◽

Yoshihiko Kobayashi ◽

Shandan Bai ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical Molecular Dynamics

First Principles ◽

Quantum Chemical ◽

Carbon Nitride ◽

Tight Binding ◽

Low Friction ◽

Friction Mechanism ◽

Dynamics Simulations ◽

Gas sensing properties of organotitanium complex from first principles calculations and molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2018.06.016 ◽

2018 ◽

Vol 706 ◽

pp. 247-254 ◽

Cited By ~ 2

Author(s):

Nilesh Ingale ◽

Ravinder Konda ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Gas Sensing ◽

Sensing Properties ◽

Gas Sensing Properties ◽

New B2O3 Crystals Predicted from Concurrent Molecular Dynamics Simulations and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp0735583 ◽

2007 ◽

Vol 111 (37) ◽

pp. 13712-13720 ◽

Cited By ~ 18

Author(s):

Liping Huang ◽

Murat Durandurdu ◽

John Kieffer

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2012.687521 ◽

2012 ◽

Vol 30 (5) ◽

pp. 546-558 ◽

Cited By ~ 14

Author(s):

Karina S. Matos ◽

Elaine F.F. da Cunha ◽

Arlan da Silva Gonçalves ◽

Alan Wilter ◽

Kamil Kuča ◽

...

Keyword(s):

Molecular Dynamics ◽

Kinetic Parameters ◽

First Principles ◽

Dynamics Simulations ◽

Acetylcholinesterase Reactivators

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

Physical Review B ◽

10.1103/physrevb.104.195203 ◽

2021 ◽

Vol 104 (19) ◽

Author(s):

Thomas Jarrin ◽

Nicolas Richard ◽

Johannes Teunissen ◽

Fabiana Da Pieve ◽

Anne Hémeryck

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic Effects ◽

A Simplified First-Principles Tight-Binding Method for Molecular Dynamics Simulations and Other Applications

Atomistic Simulation of Materials ◽

10.1007/978-1-4684-5703-2_10 ◽

1989 ◽

pp. 95-102

Author(s):

Otto F. Sankey ◽

David J. Niklewski

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Tight Binding ◽

Tight Binding Method ◽

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 ◽

First Principles Molecular Dynamics

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Diamond Like Carbon ◽

Low Friction ◽

Dynamics Simulations ◽

Quantum Chemical Molecular Dynamics ◽

Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

The European Physical Journal B ◽

10.1007/s100510050457 ◽

1998 ◽

Vol 5 (3) ◽

pp. 379-388 ◽

Cited By ~ 38

Author(s):

P. Entel ◽

R. Meyer ◽

K. Kadau ◽

H.C. Herper ◽

E. Hoffmann

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Martensitic Transformations ◽