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在“
Elsevier电子期刊
”中,
命中:
12,045
条,耗时:0.1708881 秒
在所有数据库中总计命中:
9,746
条
1.
Scanning tunneling microscopy/spectroscopy measurements and
density
functional
theory
calculations
on self-assembled monolayer of octanoic acid on graphite
作者:
Fatima
;
Michael Zepeda
;
Nuri Oncel
;
nuri.oncel@und.edu
关键词:
Octanoic acid
;
Highly ordered pyrolytic graphite
;
Scanning tunneling microscopy
;
Density
functional
theory
刊名:Thin Solid Films
出版年:2017
2.
Density
functional
theory
and experimental studies of Cu
2+
activation on a cyanide-leached sphalerite surface
作者:
Tingsheng Qiu
;
qiutingsheng@163.com
;
Yuanqing He
;
Xianhui Qiu
;
Xiuli Yang
关键词:
Sphalerite
;
Density
functional
theory
;
Cyanide-leached
;
Cu2+ activation
刊名:Journal of Industrial and Engineering Chemistry
出版年:2017
3.
Structures, stability, magnetic moments and growth strategies of the Fe
n
N (n = 1-7) clusters: All-electron
density
functional
theory
calculations
作者:
Zhi Li
a
;
lizhi81723700@163.com
;
Zhen Zhao
b
关键词:
Magnetic materials
;
Density
functional
theory
calculations
;
Magnetic moments
;
Growth strategies
刊名:Materials Chemistry and Physics
出版年:2017
4.
Effect of surface chemistry on morphology evolution of LaPO
4
: Experiment and
density
functional
theory
calculations
作者:
Luo Zhang
a
;
Xiaoyan Wang
b
;
Zhongju Zhang
b
;
Xin Wang
a
;
wangxinhd@ouc.edu.cn
关键词:
LaPO4
;
Morphology evolution
;
Surface chemistry
;
Density
functional
theory
刊名:Computational Materials Science
出版年:2017
5.
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
6.
The effects of fluorine substitution on the chemical properties and inhibitory capacity of Donepezil anti-Alzheimer drug;
density
functional
theory
and molecular docking
calculations
作者:
Azita Khosravan
a
;
a.khosravan@kgut.ac.ir
;
Safora Marani
b
;
Mohammad Sadegh Sadeghi Googheri
b
;
c
;
sadeghi.mohammadsadegh@gmail.com
关键词:
Alzheimer disease
;
Donepezil
;
Fluorination
;
Molecular docking
;
Density
functional
theory
;
AIM
;
NBO
刊名:Journal of Molecular Graphics and Modelling
出版年:2017
7.
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
8.
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
9.
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
10.
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
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