First‐principles molecular dynamics on multiple electronic states: A case study of NaI

Todd J. Martinez; R. D. Levine

doi:10.1063/1.472486

First‐principles molecular dynamics on multiple electronic states: A case study of NaI

The Journal of Chemical Physics ◽

10.1063/1.472486 ◽

1996 ◽

Vol 105 (15) ◽

pp. 6334-6341 ◽

Cited By ~ 53

Author(s):

Todd J. Martinez ◽

R. D. Levine

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

First Principles Molecular Dynamics

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Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: Case study of the proton-bound dimethyl ether dimer

The Journal of Chemical Physics ◽

10.1063/1.2903446 ◽

2008 ◽

Vol 128 (18) ◽

pp. 184308 ◽

Cited By ~ 46

Author(s):

Xiaohu Li ◽

David T. Moore ◽

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Dimethyl Ether ◽

First Principles ◽

Single Photon ◽

Action Spectroscopy ◽

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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Hydroxide Ions at the Water/Anatase TiO2(101) Interface: Structure and Electronic States from First Principles Molecular Dynamics

Langmuir ◽

10.1021/la100672f ◽

2010 ◽

Vol 26 (13) ◽

pp. 11518-11525 ◽

Cited By ~ 64

Author(s):

Hongzhi Cheng ◽

Annabella Selloni

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

Interface Structure ◽

Anatase Tio2 ◽

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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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

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