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在“
Elsevier电子期刊
”中,
命中:
5,220
条,耗时:0.2088995 秒
在所有数据库中总计命中:
10,263
条
1.
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
function
al
theory
;
Non equilibrium
;
Green
function
;
Transport
刊名:Computer Physics Communications
出版年:2017
2.
Modular periodicity of exponential sums of symmetric Boolean
function
s
作者:
Francis N. Castro
franciscastr@gmail.com
;
Luis A. Medina
;
luis.medina17@upr.edu
关键词:
Symmetric Boolean
function
s
;
Exponential sums
;
Recurrences
;
Pisano periods
刊名:Discrete Applied Mathematics
出版年:2017
3.
On the calculation of for electronic excitations in time-dependent
density
-
function
al
theory
作者:
Hemanadhan Myneni
;
Mark E. Casida
;
mark.casida@univ-grenoble-alpes.fr
关键词:
Time-dependent
density
-
function
al
theory
(TDDFT)
;
Excited states
;
Open-shell molecules
;
Spin-contamination
刊名:Computer Physics Communications
出版年:2017
4.
Kinetics and thermodynamics of H
2
O dissociation and CO oxidation on the Pt/WC (0001) surface: A
density
function
al
theory
study
作者:
Yuanyuan Liang
;
Litao Chen
;
ltchen@zjut.edu.cn
;
Chun'an Ma
关键词:
Density
function
theory
;
Pt/WC (0001) surface
;
Adsorption
;
Carbon monoxide poisoning
刊名:Surface Science
出版年:2017
5.
Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase
作者:
Usman Abdulfatai
;
faithyikare4me@gmail.com
;
Adamu Uzairu
;
Sani Uba
关键词:
QSAR method
;
Gamma aminobutyric acid aminotransferase
;
Molecular docking
;
Density
function
al
theory
;
Anticonvulsant
;
Genetic
function
algorithm
刊名:Journal of Advanced Research
出版年:2017
6.
Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study
作者:
Caroline R. Kwawu
a
;
kwawucaroline@gmail.com
;
Richard Tia
a
;
richtiagh@yahoo.com
;
Evans Adei
a
;
Nelson Y. Dzade
b
;
N.Y.Dzade@uu.nl
;
C. Richard A. Catlow
c
;
d
;
Nora H. de Leeuw
b
;
c
;
d
;
DeLeeuwN@cardiff.ac.uk
关键词:
Deposition
;
Surface relaxation
;
Surface reconstruction
;
Surface energies
;
Work
function
;
Charge
density
difference
;
Projected
density
of states
;
Density
function
al
theory
刊名:Applied Surface Science
出版年:2017
7.
Geometries, stabilities and electronic properties of copper and selenium doped copper clusters:
Density
function
al
theory
study
作者:
Cheng-Gang Li
a
;
b
;
Jie Zhang
a
;
Yu-Quan Yuan
c
;
yuquan_yuan1975@suse.edu.cn
;
Ya-Nan Tang
a
;
Bao-Zeng Ren
b
;
Wei-Guang Chen
a
关键词:
GAUSSIAN09
;
CALYPSO
;
Multiwfn
刊名:Physica E: Low-dimensional Systems and Nanostructures
出版年:2017
8.
Testing foraging arena
theory
: The effects of conspecific
density
and habitat type on time and energy budgets of juvenile cunner
作者:
Mark Tupper
a
;
mark.tupper@utt.edu.tt
;
Francis Juanes
b
;
juanes@uvic.ca
关键词:
Predation risk
;
Foraging time
;
Refuge defense
;
Cunner
;
Habitat
;
Foraging arena
刊名:Journal of Experimental Marine Biology and Ecology
出版年:2017
9.
Redox and Photophysical Behaviour of Complexes of NpO
2
+
Ions with Carbomyl methyl phosphine oxide in 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide Ionic Liquid
作者:
Kavitha Jayachandran
a
;
Ruma Gupta
a
;
ruma.chandra@gmail.com
;
rumac@barc.gov.in
;
Mahesh Sundararajan
b
;
Santosh K. Gupta
c
;
Manoj Mohapatra
c
;
S.K. Mukerjee
d
关键词:
RTIL
;
Neptunium
;
Photoluminescence
;
Density
function
theory
;
Kinetics
刊名:Electrochimica Acta
出版年:2017
10.
Density
function
al
theory
model of amorphous zinc oxide (a-ZnO) and a-X
0.375
Z
0.625
O (X= Al, Ga and In)
作者:
Anup Pandey
a
;
;
Heath Scherich
b
;
D.A. Drabold
b
关键词:
Amorphous zinc oxide
;
Doping
;
EDOS
;
DFT
刊名:Journal of Non-Crystalline Solids
出版年:2017
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