Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride

The Journal of Chemical Physics ◽

10.1063/1.5024279 ◽

2018 ◽

Vol 148 (22) ◽

pp. 222839 ◽

Author(s):

Zhili He ◽

Gang Feng ◽

Bin Yang ◽

Lijiang Yang ◽

Cheng-Wen Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Calcium Chloride ◽

Photoelectron Spectroscopy ◽

Ab Initio Calculation ◽

Dynamics Simulation ◽

Spectroscopy Study ◽

Anion Photoelectron Spectroscopy

Download Full-text

Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

Download Full-text

Application of a molecular dynamics simulation and an ab-initio calculation in composite material R&D: a literature analysis

Materiali in tehnologije ◽

10.17222/mit.2018.204 ◽

2019 ◽

Vol 53 (3) ◽

pp. 367-375

Author(s):

L. Yao ◽

Q. Feng

Keyword(s):

Molecular Dynamics ◽

Composite Material ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Ab Initio Calculation ◽

Dynamics Simulation ◽

Literature Analysis

Download Full-text

Nonequilibrium solid phases studied by thermodynamic calculation, molecular dynamics simulation, ab initio calculation and ion-beam manipulation in an immiscible Au–Co system at equilibrium

Acta Materialia ◽

10.1016/j.actamat.2006.07.012 ◽

2006 ◽

Vol 54 (19) ◽

pp. 5293-5304 ◽

Author(s):

H.F. Yan ◽

H.B. Guo ◽

Y.X. Shen ◽

J.H. Li ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Ab Initio Calculation ◽

Thermodynamic Calculation ◽

Ion Beam ◽

Dynamics Simulation ◽

Solid Phases ◽

Beam Manipulation

Download Full-text

Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and Ab initio calculation

AIChE Journal ◽

10.1002/aic.11339 ◽

2007 ◽

Vol 53 (12) ◽

pp. 3210-3221 ◽

Author(s):

Guangren Yu ◽

Suojiang Zhang ◽

Guohui Zhou ◽

Xiaomin Liu ◽

Xiaochun Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Ab Initio Calculation ◽

Dynamics Simulation ◽

Structure Interaction

Download Full-text

Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Download Full-text

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

Download Full-text

Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

Download Full-text