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在“
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”中,
命中:
680
条,耗时:0.0669692 秒
在所有数据库中总计命中:
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条
1.
Structural evolution and dynamical properties of Al
2
Ag and Al
2
Cu liquids studied by experiments and
ab
initio
molecular
dynamics
simulations
作者:
L.H. Xiong
a
;
F.M. Guo
b
;
X.D. Wang
a
;
wangxd@zju.edu.cn
;
Q.P. Cao
a
;
D.X. Zhang
c
;
Y. Ren
b
;
J.Z. Jiang
a
;
jiangjz@zju.edu.cn
关键词:
Structural evolution
;
Dynamical properties
;
Al2Ag and Al2Cu liquid alloys
;
X-ray diffraction
;
Ab
initio
molecular
dynamics
刊名:Journal of Non-Crystalline Solids
出版年:2017
2.
First principles modeling and simulation of Zr-Si-B-C-N ceramics: Developing hard and oxidation resistant coatings
作者:
Atreyi Dasmahapatra
a
;
Efstathios Meletis
b
;
Peter Kroll
a
;
pkroll@uta.edu
关键词:
Hard coatings
;
Density functional theory calculations
;
ab
-
initio
molecular
dynamics
;
Elastic moduli
;
Nucleation
刊名:Acta Materialia
出版年:2017
3.
Analysis of the U L
3
-edge X-ray
ab
sorption spectra in UO
2
using
molecular
dynamics
simulations
作者:
Dmitry Bocharov
a
;
b
;
bocharov@latnet.lv
;
Melanie Chollet
a
;
Matthias Krack
a
;
matthias.krack@psi.ch
;
Johannes Bertsch
a
;
Daniel Grolimund
a
;
Matthias Martin
a
;
Alexei Kuzmin
b
;
a.kuzmin@cfi.lu.lv
;
Juris Purans
b
;
Eugene Kotomin
b
关键词:
Uranium dioxide
;
X-ray
ab
sorption spectroscopy
;
EXAFS
;
Molecular
dynamics
;
CP2K
刊名:Progress in Nuclear Energy
出版年:2017
4.
Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb
2
Te
4
from nanosecond-long
ab
initio
molecular
dynamics
simulations
作者:
Kewu Bai
;
baikw@ihpc.a-star.edu.sg" class="auth_mail" title="E-mail the corresponding author
;
Teck L. Tan
;
Paulo S. Branicio
;
branicio@ihpc.a-star.edu.sg" class="auth_mail" title="E-mail the corresponding author
;
Michael B. Sullivan
关键词:
Phase-change materials
;
ab
initio
molecular
dynamics
;
GST
;
TTT diagram
;
CHT diagram
刊名:Acta Materialia
出版年:2016
5.
Accelerating
ab
initio
molecular
dynamics
simulations
by linear prediction methods
作者:
Jonathan D. Herr
;
Ryan P. Steele
;
ryan.steele@utah.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Ab
initio
molecular
dynamics
;
Fock extrapolation
;
Linear prediction
刊名:Chemical Physics Letters
出版年:2016
6.
Ab
initio
molecular
dynamics
simulations
of the O
2
/Pt(1 1 1) interaction
作者:
Axel Groß
;
;
axel.gross@uni-ulm.de" class="auth_mail" title="E-mail the corresponding author
关键词:
Density functional calculations
;
Oxygen
;
Platinum
;
Adsorption
;
Dissociation
;
Energy transfer
刊名:Catalysis Today
出版年:2016
7.
Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from
ab
initio
molecular
dynamics
simulations
and X-ray
ab
sorption spectroscopy
作者:
Yuan Mei
a
;
b
;
yuan.mei@csiro.au" class="auth_mail" title="E-mail the corresponding author
;
yuan.mei@monash.edu" class="auth_mail" title="E-mail the corresponding author
;
Barbara Etschmann
b
;
Weihua Liu
a
;
David M. Sherman
c
;
Denis Testemale
d
;
e
;
Joë
;
l Brugger
b
;
joel.brugger@monash.edu" class="auth_mail" title="E-mail the corresponding author
刊名:Geochimica et Cosmochimica Acta
出版年:2016
8.
C-language package for standalone embedded atom method
molecular
dynamics
simulations
of fcc structures
作者:
R.O. Ocaya
;
ocayaro@ufs.ac.za
;
J.J. Terblans
关键词:
C-language
;
Molecular
dynamics
;
Standalone simulation
;
Embedded atom method
刊名:SoftwareX
出版年:2016
9.
Non-equilibrium solid-to-plasma transition
dynamics
using XANES diagnostic
作者:
F. Dorchies
a
;
dorchies@celia.u-bordeaux1.fr" class="auth_mail" title="E-mail the corresponding author
;
V. Recoules
b
关键词:
Ultra-short laser interaction with matter
;
Ultrafast phase transitions
;
Non-equilibrium physics
;
Warm dense matter
;
Time-resolved X-ray
ab
sorption near-edge spectroscopy
;
Ab
initio
quantum
molecular
dynamic
刊名:Physics Reports
出版年:2016
10.
Supercell design for first-principles
simulations
of solids and application to diamond, silica, and superionic water
作者:
B. Militzer
militzer@berkeley.edu
关键词:
Ab
initio
molecular
dynamics
;
Density functional theory
刊名:High Energy Density Physics
出版年:2016
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