设为首页
收藏本站
网站地图
|
English
|
公务邮箱
About the library
Background
History
Leadership
Organization
Readers' Guide
Opening Hours
Collections
Help Via Email
Publications
Electronic Information Resources
常用资源
电子图书
期刊论文
学位会议
外文资源
特色专题
内部出版物
院士团队服务(19)
在“
Elsevier电子期刊
”中,
命中:
103,428
条,耗时:0.0140258 秒
在所有数据库中总计命中:
19
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.
CO oxidation on PdO catalysts with perfect and defective rutile-TiO
2
as supports: Elucidating the role of oxygen vacancy in support by DFT
calculations
作者:
Xiao Li
a
;
Xiongfei Sun
a
;
Xianglan Xu
a
;
xuxianglan@ncu.edu.cn
;
Wenming Liu
a
;
Honggen Peng
a
;
Xiuzhong Fang
a
;
Hongming Wang
b
;
Xiang Wang
a
;
xwang23@ncu.edu.cn
关键词:
Monolayer PdO film
;
Metal oxide&ndash
;
oxide support interaction
;
Oxygen vacancy
;
Rutile TiO2
;
DFT
calculations
刊名:Applied Surface Science
出版年:2017
6.
Effects of Sc doping on phase stability of Zr
1 - x
Sc
x
O
2
and phase transition mechanism: First-principles
calculations
and Rietveld refinement
作者:
Qiannan Xue
;
Xiaowei Huang
;
Ligen Wang
;
lg_wang1@yahoo.com
;
Jinshi Dong
;
Hong Xu
;
Jianxing Zhang
关键词:
Scandia doped zirconia
;
First-principles
calculations
;
Rietveld refinement
;
Structural stability
;
Phase transition mechanism
刊名:Materials & Design
出版年:2017
7.
Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical
calculations
of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline
作者:
Jesú
;
s Baldenebro-Ló
;
pez
a
;
Alberto Bá
;
ez-Castro
a
;
Daniel Glossman-Mitnik
b
;
c
;
Herbert Hö
;
pfl
d
;
Adriana Cruz-Enrí
;
quez
a
;
Valentí
;
n Miranda-Soto
e
;
Miguel Parra-Hake
e
;
José
;
J. Campos-Gaxiola
a
;
gaxiolajose@uas.edu.mx
关键词:
Imidazoline derivative
;
Vibrational spectroscopy
;
NMR spectroscopy
;
X-ray diffraction
;
Photophysical properties
;
DFT
calculations
刊名:Journal of Molecular Structure
出版年:2017
8.
Pressure broadening
calculations
for OH in collisions with argon: Rotational, vibrational, and electronic transitions
作者:
Paul J. Dagdigian
pjdagdigian@jhu.edu
关键词:
Pressure broadening
;
Hydroxyl
;
Quantum scattering
calculations
刊名:Journal of Quantitative Spectroscopy and Radiative Transfer
出版年:2017
9.
Photo release of nitrous oxide from the hyponitrite ion studied by infrared spectroscopy. Evidence for the generation of a cobalt-N
2
O complex. Experimental and DFT
calculations
作者:
M. Elizabeth Chacó
;
n Villalba
a
;
b
;
Carlos A. Franca
a
;
Jorge A. Gü
;
ida
a
;
c
;
d
;
guida@quimica.unlp.edu.ar
关键词:
Nitrous oxide complexes
;
Hyponitrite
;
Cobalt binuclear complex
;
Solid state photolysis
;
Infrared spectroscopy
;
Quantum chemical
calculations
;
DFT
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
10.
Thermodynamic reassessment of the Ni-Si-Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles
calculations
作者:
Biao Hu
a
;
b
;
1
;
Xiaoming Yuan
c
;
1
;
Yong Du
a
;
yong-du@csu.edu.cn
;
Jiong Wang
a
;
Zi-Kui Liu
d
关键词:
Ni&ndash
;
Si&ndash
;
Ti system
;
CALPHAD
;
Four-sublattice model
;
Ordered/disordered transition
;
First-principles
calculations
刊名:Journal of Alloys and Compounds
出版年:2017
1
2
3
4
5
6
7
8
9
按检索点细分(103428)
题名(11092)
关键词(13845)
文摘(93393)
NGLC 2004-2010.National Geological Library of China All Rights Reserved.
Add:29 Xueyuan Rd,Haidian District,Beijing,PRC. Mail Add: 8324 mailbox 100083
For exchange or info please contact us via
email
.