first principles molecular dynamics Latest Research Papers

Finite-temperature phonon dispersion and vibrational dynamics of BaTiO3 from first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.105.014304 ◽

2022 ◽

Vol 105 (1) ◽

Author(s):

Xiaohan Zhang ◽

Chunyi Zhang ◽

Cui Zhang ◽

Ping Zhang ◽

Wei Kang

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Finite Temperature ◽

Phonon Dispersion ◽

Vibrational Dynamics ◽

First Principles Molecular Dynamics

Download Full-text

First-Principles Molecular Dynamics Insight into the Atomic Level Degradation Pathway of Phosphorene

ACS Omega ◽

10.1021/acsomega.1c05353 ◽

2022 ◽

Author(s):

Jeevesh Kumar ◽

Mayank Shrivastava

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Degradation Pathway ◽

Atomic Level ◽

Insight Into ◽

First Principles Molecular Dynamics

Download Full-text

First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c03428 ◽

2021 ◽

pp. 11886-11893

Author(s):

Waldemar Kaiser ◽

Marcelo Carignano ◽

Asma A. Alothman ◽

Edoardo Mosconi ◽

Ali Kachmar ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Metal Halide ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Halide Perovskites ◽

Hybrid Functionals ◽

First Principles Molecular Dynamics

Download Full-text

Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

Environmental Science & Technology ◽

10.1021/acs.est.1c05343 ◽

2021 ◽

Author(s):

Yingchun Zhang ◽

Xiandong Liu ◽

Jun Cheng ◽

Xiancai Lu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Surface Acidity ◽

Iron Oxyhydroxides ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum

Computer Physics Communications ◽

10.1016/j.cpc.2021.108215 ◽

2021 ◽

pp. 108215

Author(s):

A. Blanchet ◽

J. Clérouin ◽

M. Torrent ◽

F. Soubiran

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

First Principles ◽

Dynamics Model ◽

First Principles Molecular Dynamics

Download Full-text

Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1987988 ◽

2021 ◽

pp. 1-11

Author(s):

Cristian Ordóñez ◽

Daniel Martínez-Zapata ◽

Ruben Santamaria

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

First Principles ◽

Base Pairs ◽

First Principles Molecular Dynamics

Download Full-text

Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction

Radiation Physics and Chemistry ◽

10.1016/j.radphyschem.2021.109810 ◽

2021 ◽

pp. 109810

Author(s):

Jean Philippe Renault ◽

Stanislas Pommeret

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Solvated Electron ◽

N2o Reduction ◽

First Principles Molecular Dynamics

Download Full-text

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

Download Full-text

Cooperative Oxide-Ion Transport in Pyrochlore Y2Ti2O7: A First-Principles Molecular Dynamics Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03610 ◽

2021 ◽

Vol 125 (37) ◽

pp. 20460-20467

Author(s):

Ushio Matsumoto ◽

Takafumi Ogawa ◽

Craig A. J. Fisher ◽

Satoshi Kitaoka ◽

Isao Tanaka

Keyword(s):

Molecular Dynamics ◽

Ion Transport ◽

First Principles ◽

Oxide Ion ◽

First Principles Molecular Dynamics

Download Full-text

Microstructural and Diffusive Properties of Cr Solute in MgCl2–NaCl–KCl Eutectic: A First-Principles Molecular Dynamics Study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117321 ◽

2021 ◽

pp. 117321

Author(s):

Like Xu ◽

Zhifeng Huang ◽

Mingyong Jia ◽

Fei Chen

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

First Principles Molecular Dynamics

Download Full-text

first principles molecular dynamics
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Finite-temperature phonon dispersion and vibrational dynamics of BaTiO3 from first-principles molecular dynamics

First-Principles Molecular Dynamics Insight into the Atomic Level Degradation Pathway of Phosphorene

First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum

Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics study

Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction

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

Cooperative Oxide-Ion Transport in Pyrochlore Y2Ti2O7: A First-Principles Molecular Dynamics Study

Microstructural and Diffusive Properties of Cr Solute in MgCl2–NaCl–KCl Eutectic: A First-Principles Molecular Dynamics Study

Export Citation Format

first principles molecular dynamicsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Finite-temperature phonon dispersion and vibrational dynamics of BaTiO3 from first-principles molecular dynamics

First-Principles Molecular Dynamics Insight into the Atomic Level Degradation Pathway of Phosphorene

First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum

Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics study

Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction

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

Cooperative Oxide-Ion Transport in Pyrochlore Y2Ti2O7: A First-Principles Molecular Dynamics Study

Microstructural and Diffusive Properties of Cr Solute in MgCl2–NaCl–KCl Eutectic: A First-Principles Molecular Dynamics Study

first principles molecular dynamics
Recently Published Documents