Atomic and electronic structure of amorphous Si from first-principles molecular-dynamics simulations

Physical Review B ◽

10.1103/physrevb.50.18083 ◽

1994 ◽

Vol 50 (24) ◽

pp. 18083-18089 ◽

Author(s):

In-Ho Lee ◽

K. J. Chang

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Amorphous Si ◽

Dynamics Simulations ◽

Atomic And Electronic Structure ◽

First Principles Molecular Dynamics

Download Full-text

When Water Plays an Active Role in Electronic Structure. Insights from First-Principles Molecular Dynamics Simulations of Biological Systems

Springer Series on Bio- and Neurosystems - Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes ◽

10.1007/978-3-319-95843-9_22 ◽

2018 ◽

pp. 715-753

Author(s):

Giovanni La Penna ◽

Oliviero Andreussi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Biological Systems ◽

Active Role ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

When Water Plays an Active Role in Electronic Structure: Insights from First-Principles Molecular Dynamics Simulations of Biological Systems

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes - Springer Series in Bio-/Neuroinformatics ◽

10.1007/978-3-642-28554-7_20 ◽

2014 ◽

pp. 685-710

Author(s):

Giovanni La Penna

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Biological Systems ◽

Active Role ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field

The Journal of Physical Chemistry B ◽

10.1021/jp8041878 ◽

2008 ◽

Vol 112 (37) ◽

pp. 11586-11594 ◽

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Tamio Ikeshoji ◽

Shunsuke Yamakawa ◽

Shi-aki Hyodo

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Molecular Dynamics Simulations ◽

Water Transport ◽

First Principles ◽

Electro Osmosis ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

First-Principles Molecular Dynamics Simulations for Se8and Se8+Clusters

Molecular Simulation ◽

10.1080/08927029708024140 ◽

1997 ◽

Vol 19 (2) ◽

pp. 75-84 ◽

Author(s):

K. Uehara ◽

M. Ishitobi ◽

T. Oda ◽

Y. Hiwatari

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text