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
GSW全文库(40)
院士团队服务(2)
CNKI学位论文(3667)
知网期刊论文(3186)
中国地质文献-英文(2)
CNKI会议论文(75)
CNKI期刊论文0611(7)
万方学位论文(10)
在“
Elsevier电子期刊
”中,
命中:
10,516
条,耗时:0.1329389 秒
在所有数据库中总计命中:
6,989
条
1.
On the calculation of for electronic excitations in time-dependent
density
-
functional
theory
作者:
Hemanadhan Myneni
;
Mark E. Casida
;
mark.casida@univ-grenoble-alpes.fr
关键词:
Time-dependent
density
-
functional
theory
(TD
DFT
)
;
Excited states
;
Open-shell molecules
;
Spin-contamination
刊名:Computer Physics Communications
出版年:2017
2.
Investigation of the acid-base and electromigration properties of 5‐azacytosine derivatives using capillary electrophoresis and
density
functional
theory
calculations
作者:
Denisa Geffertová
;
a
;
Syed Tahir Ali
a
;
b
;
Veronika &Scaron
;
olí
;
nová
;
a
;
Marcela Krečmerová
;
a
;
Antoní
;
n Holý
;
a
;
Zdeněk Havlas
a
;
havlas@uochb.cas.cz
;
Vá
;
clav Ka&scaron
;
ička
a
;
kasicka@uochb.cas.cz
关键词:
BGE
;
background electrolyte
;
DFT
;
density
functional
theory
;
DMSO
;
dimethylsulfoxide
;
EOF
;
electroosmotic flow
;
MAD
;
median absolute deviation
刊名:Journal of Chromatography A
出版年:2017
3.
Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by
density
functional
theory
and experimental verify
作者:
Bing Wang
a
;
b
;
Dandan Wang
c
;
Shan Zhao
a
;
b
;
Xiaobin Huang
a
;
Jianbin Zhang
a
;
b
;
Yan Lv
a
;
b
;
Xiaocen Liu
a
;
b
;
Guojun Lv
a
;
lgj1802@dicp.ac.cn
;
Xiaojun Ma
a
;
maxj@dicp.ac.cn
关键词:
Hydrogen bonding interactions
;
Crystallization
;
Amorphous solid dispersions
;
Miscibility
;
DFT
刊名:European Journal of Pharmaceutical Sciences
出版年:2017
4.
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of
Density
Functional
Theory
: Isolated clusters
作者:
Swarnava Ghosh
;
Phanish Suryanarayana
;
phanish.suryanarayana@ce.gatech.edu
关键词:
Electronic structure
;
Real-space
;
Finite-differences
;
Electrostatics
;
Atomic forces
;
Parallel computing
刊名:Computer Physics Communications
出版年:2017
5.
Synthesis, characterization,
density
functional
study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand
作者:
E. Zangrando
a
;
M.S. Begum
b
;
sabina_sust@yahoo.com
;
M.C. Sheikh
c
;
R. Miyatake
d
;
M.M. Hossain
e
;
M.M. Alam
b
;
M.A. Hasnat
b
;
M.A. Halim
f
;
g
;
S. Ahmed
h
;
M.N. Rahman
h
;
A. Ghosh
h
关键词:
Crystal structure
;
DFT
calculations
;
Dithiocarbazate
;
Antimicrobial activity
;
Cis/trans configuration
刊名:Arabian Journal of Chemistry
出版年:2017
6.
Density
functional
theory
molecular modeling, chemical synthesis, and antimicrobial behaviour of selected benzimidazole derivatives
作者:
Maria Marinescu
a
;
maria.marinescu@chimie.unibuc.ro
;
Diana Gabriela Tudorache
a
;
George Iuliu Marton
b
;
Christina-Marie Zalaru
a
;
Marcela Popa
c
;
d
;
Mariana-Carmen Chifiriuc
c
;
d
;
Cristina-Elena Stavarache
e
;
Catalin Constantinescu
f
;
g
;
catalin.constantinescu@inflpr.ro
;
catalin.constantinescu@unilim.fr
关键词:
2-substituted benzimidazoles
;
Antimicrobial activity
;
Spectral analysis
;
Disc diffusion
;
Minimal inhibitory concentration (MIC)
;
Biofilm
;
Laser processing
刊名:Journal of Molecular Structure
出版年:2017
7.
Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum
theory
and kinetic Monte Carlo study
作者:
Wenyuan Liu
a
;
Mahasin Alam Sk
b
;
Sergei Manzhos
b
;
mpemanzh@nus.edu.sg
;
Ignacio Martin-Bragado
c
;
imartinbragado@gmail.com
;
Francis Benistant
d
;
Siew Ann Cheong
a
关键词:
Dopant diffusion
;
Density
functional
theory
;
Kinetic Monte Carlo
刊名:Acta Materialia
出版年:2017
8.
A
DFT
study on the structure-reactivity relationship of aliphatic oxime derivatives as copper chelating agents and malachite flotation collectors
作者:
Xianglin Yang
;
Sheng Liu
;
Guangyi Liu
;
guangyiliu@csu.edu.cn
;
Hong Zhong
关键词:
Aliphatic oxime derivatives
;
Copper oxide mineral
;
Structure&ndash
;
reactivity relationship
;
Density
functional
theory
;
Interaction energy
刊名:Journal of Industrial and Engineering Chemistry
出版年:2017
9.
Atom-partitioned multipole expansions for electrostatic potential boundary conditions
作者:
M. Lee
a
;
michael.s.lee131.civ@mail.mil" class="auth_mail" title="E-mail the corresponding author
;
K. Leiter
a
;
C. Eisner
b
;
a
;
J. Knap
a
关键词:
Finite element
method
;
Density
functional
theory
;
Spherical harmonics
;
Self-consistent field
;
Poisson equation
;
Partial differential equation
;
Quantum chemistry
刊名:Journal of Computational Physics
出版年:2017
10.
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
作者:
Nick Papior
a
;
nickpapior@gmail.com
;
Nicolá
;
s Lorente
b
;
c
;
nicolas_lorente001@ehu.eus
;
Thomas Frederiksen
c
;
d
;
thomas_frederiksen@ehu.eus
;
Alberto Garcí
;
a
e
;
albertog@icmab.es
;
Mads Brandbyge
a
;
mabr@nanotech.dtu.dk
关键词:
Density
functional
theory
;
Non equilibrium
;
Green function
;
Transport
刊名:Computer Physics Communications
出版年:2017
1
2
3
4
5
6
7
8
9
按检索点细分(10516)
题名(59)
关键词(722)
文摘(7354)
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
.