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在“
Elsevier电子期刊
”中,
命中:
369
条,耗时:0.0899588 秒
在所有数据库中总计命中:
630
条
1.
Theoretical
calculation
of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
作者:
Artur Giełdoń
a
;
b
;
Maciej Bobrowski
b
;
Aleksandra Bielicka-Giełdoń
a
;
Cezary Czaplewski
a
;
b
;
cezary.czaplewski@ug.edu.pl
关键词:
Molecular dynamics
;
Ionic liquids
;
1-Butyl-4-methylpyridinium
;
([b4mpy][BF4])
;
([b4mpy][Cl])
;
Charge distribution
;
Density
calculation
;
Melting
point
calculation
刊名:Journal of Molecular Liquids
出版年:2017
2.
Vibrational spectrum and entropy in simulation of
melting
作者:
D.V. Minakov
a
;
b
;
minakovd@ihed.ras.ru
;
P.R. Levashov
a
;
c
;
pasha@ihed.ras.ru
;
V.B. Fokin
a
;
vladimir.fokin@phystech.edu
关键词:
Velocity autocorrelation function
;
Vibrational density of states
;
Molecular dynamics
;
Entropy
;
Melting
;
Ab initio
;
Aluminum
刊名:Computational Materials Science
出版年:2017
3.
Breaking surface states causes transformation from metallic to semi-conducting behavior in carbon foam nanowires
作者:
Shi-Zhang Chen
;
Fang Xie
;
Feng Ning
;
Yue-Yang Liu
;
Wu-Xing Zhou
;
Ji-Feng Yu
;
Ke-Qiu Chen
;
keqiuchen@hnu.edu.cn" class="auth_mail" title="E-mail the corresponding author
刊名:Carbon
出版年:2017
4.
Free energy based
melting
point
prediction by NVT simulation with solid-liquid two-phase configuration
作者:
Taichi Inagaki
a
;
inagaki@ncube.human.nagoya-u.ac.jp" class="auth_mail" title="E-mail the corresponding author
;
Toyokazu Ishida
b
;
c
;
toyokazu.ishida@aist.go.jp" class="auth_mail" title="E-mail the corresponding author
关键词:
Melting
point
;
Solid-liquid free energy difference
;
Molecular dynamics simulation
;
Argon
;
Benzene
;
Mannitol
刊名:Chemical Physics Letters
出版年:2016
5.
New quantum chemistry-based descriptors for better prediction of
melting
point
and viscosity of ionic liquids
作者:
Amirhossein Mehrkesh
;
Arunprakash T. Karunanithi
;
arunprakash.karunanithi@ucdenver.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Ionic liquids
;
Quantum chemistry
;
Physical properties prediction
刊名:Fluid Phase Equilibria
出版年:2016
6.
A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces
作者:
Qi-Jun Hong
;
qhong@alumni.caltech.edu" class="auth_mail" title="E-mail the corresponding author
;
Axel van de Walle
关键词:
Melting
temperature
calculation
;
Density functional theory
;
Automated code
刊名:Calphad
出版年:2016
7.
Reinvestigation on the phase transition of a LiB
3
O
5
crystal near its
melting
point
作者:
S.M. Wan
a
;
smwan@aiofm.ac.cn" class="auth_mail" title="E-mail the corresponding author
;
G.M. Zheng
a
;
D.X. Feng
a
;
Y.N. Yao
a
;
Y. Zhao
b
;
J.L. You
c
;
Z.G. Hu
b
;
Hu@mail.ipc.ac.cn" class="auth_mail" title="E-mail the corresponding author
关键词:
A1. Phase diagrams
;
A1. Raman spectroscopy
;
A1. First-principles
calculation
s
;
B1. Borates
;
B2. Nonlinear optic materials
刊名:Journal of Crystal Growth
出版年:2016
8.
A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients
作者:
Shun-Li Shang
;
sus26@psu.edu" class="auth_mail" title="E-mail the corresponding author
;
Bi-Cheng Zhou
;
William Y. Wang
;
Austin J. Ross
;
Xuan L. Liu
;
Yong-Jie Hu
;
Hua-Zhi Fang
;
Yi Wang
;
Zi-Kui Liu
关键词:
Pure elements
;
Vacancy formation energy
;
Vacancy activation energy
;
Self-diffusion coefficient
;
First-principles
calculation
s
刊名:Acta Materialia
出版年:2016
9.
The behavior of Fe
3+
/∑Fe during partial
melting
of spinel lherzolite
作者:
Glenn A. Gaetani
刊名:Geochimica et Cosmochimica Acta
出版年:2016
10.
Theoretical prediction, preparation, and mechanical properties of YbB
6
, a candidate interphase material for future UHTC
f
/UHTC composites
作者:
Yanchun Zhou
a
;
yczhou@imr.ac.cn" class="auth_mail" title="E-mail the corresponding author
;
yczhou714@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Xiaofei Wang
b
;
Huimin Xiang
a
;
Zhihai Feng
a
;
Guigen Wang
b
关键词:
YbB6
;
Interphase material
;
UHTCf/UHTC composites
;
Preparation
;
Mechanical properties
刊名:Journal of the European Ceramic Society
出版年:2016
1
2
3
4
5
6
7
8
9
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