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在“
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”中,
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103,428
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在所有数据库中总计命中:
129,499
条
1.
Partition of unity finite element method for quantum mechanical materials
calculations
作者:
J.E. Pask
a
;
pask1@llnl.gov
;
N. Sukumar
b
;
pask1@llnl.gov
关键词:
Electronic structure
calculations
;
Density functional theory
;
Kohn&ndash
;
Sham equations
;
Finite elements
;
Partition of unity enrichment
;
Adaptive quadrature
刊名:Extreme Mechanics Letters
出版年:2017
2.
The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical
calculations
作者:
Oleg A. Pimenov
;
oleg.pimenov1988@mail.ru
;
Natalya V. Belova
;
Valery V. Sliznev
关键词:
Lanthanide dipivaloylmethanato
;
Gas-phase electron diffraction
;
Quantum chemical
calculations
;
Molecular structure
;
Internal rotation
;
NBO analysis
;
QTAIM
刊名:Journal of Molecular Structure
出版年:2017
3.
GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure
calculations
作者:
Weile Jia
a
;
b
;
jiawl@sccas.cn
;
Jue Wang
a
;
wangjue@sccas.cn
;
Xuebin Chi
a
;
chi@sccas.cn
;
Lin-Wang Wang
c
;
lwwang@lbl.gov
关键词:
Electronic structure
calculations
;
LS3DF
;
GPU
刊名:Computer Physics Communications
出版年:2017
4.
Temperature dependent phase stability of Ti(C
1−
x
N
x
) solid solutions using first-principles
calculations
作者:
Jiwoong Kim
a
;
b
;
jwk@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
;
Hanjung Kwon
a
;
b
;
hanjungkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
;
Chang Woo Kwon
c
;
cwkwon@kigam.re.kr" class="auth_mail" title="E-mail the corresponding author
关键词:
Thermal properties
;
Carbides
;
Nitrides
;
Structural applications
;
Thermal applications
;
First principles
calculations
刊名:Ceramics International
出版年:2017
5.
Elastic and thermal properties of refractory high-entropy alloys from first-principles
calculations
作者:
Huijuan Ge
a
;
Fuyang Tian
a
;
fuyang@ustb.edu.cn
;
Yang Wang
b
关键词:
First-principles
calculations
;
Refractory high-entropy alloys
;
Elastic properties
;
Thermal properties
刊名:Computational Materials Science
出版年:2017
6.
Raman spectra and DFT
calculations
for tetraterpene hydrocarbons from the L race of the green microalga Botryococcus braunii
作者:
Hye Jin Chun
a
;
1
;
Sergio Waqued
b
;
1
;
Hem R. Thapa
c
;
Arum Han
b
;
d
;
Vladislav V. Yakovlev
b
;
e
;
Jaan Laane
a
;
Timothy P. Devarenne
c
;
tpd8@tamu.edu
关键词:
Botryococcus braunii
;
DFT
calculations
;
Lycopadiene
;
Raman spectroscopy
;
Tetraterpenoids
刊名:Journal of Molecular Structure
出版年:2017
7.
Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles
calculations
作者:
J. Podder
a
;
J. Lin
a
;
W. Sun
a
;
S.M. Botis
a
;
J. Tse
b
;
N. Chen
c
;
Y. Hu
c
;
D. Li
d
;
J. Seaman
e
;
Y. Pan
a
;
yuanming.pan@usask.ca
关键词:
Radionuclides
;
Calcite
;
Vaterite
;
Iodate
;
Synchrotron XAS
;
First-principles
calculations
刊名:Geochimica et Cosmochimica Acta
出版年:2017
8.
First-principles
calculations
for the mechanical properties of Ti-Nb-B
2
solid solutions
作者:
N.R. Mediukh
a
;
P.E.A. Turchi
b
;
V.I. Ivashchenko
a
;
V.I. Shevchenko
a
;
shev@materials.kiev.ua
关键词:
Ti-Nb-B2 solid solutions
;
First-principles
calculations
;
Electronic and phonon states
;
Thermodynamical properties
刊名:Computational Materials Science
出版年:2017
9.
Redox induced protonation of heme propionates in cytochrome c oxidase: Insights from surface enhanced resonance Raman spectroscopy and QM/MM
calculations
作者:
Murat Sezer
a
;
Anna-Lena Woelke
b
;
Ernst Walter Knapp
b
;
Ramona Schlesinger
c
;
Maria Andrea Mroginski
a
;
;
Inez M. Weidinger
a
;
关键词:
Cytochrome c oxidase
;
Proton pumping
;
Proton loading site
;
Surface enhanced Raman spectroscopy
;
QM/MM
calculations
刊名:Biochimica et Biophysica Acta (BBA) - Bioenergetics
出版年:2017
10.
Surface regulated arsenenes as Dirac materials: From density functional
calculations
作者:
Junhui Yuan
;
Qingxing Xie
;
Niannian Yu
;
niannianyu@whut.edu.cn
;
Jiafu Wang
;
jasper@whut.edu.cn
关键词:
Arsenene
;
Dirac material
;
Surface regulation
;
Electronic structure
;
First-principle
calculations
刊名:Applied Surface Science
出版年:2017
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