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在“
Elsevier电子期刊
”中,
命中:
1,410
条,耗时:0.0160228 秒
在所有数据库中总计命中:
2,480
条
1.
Electronic structure of GaN nanotubes
作者:
Johnathan M. Sodré
;
a
;
Elson Longo
b
;
Carlton A. Taft
c
;
Joã
;
o B.L. Martins
d
;
lopes@unb.br
;
José
;
D. dos Santos
a
关键词:
Ab initio
;
DFT
;
Gallium nitride nanotubes
;
Electronic properties
;
Orbital contribution
;
Density of states
刊名:Comptes Rendus Chimie
出版年:2017
2.
CT-MEAM interatomic potential of the Li-Ni-O ternary system for Li-ion battery cathode materials
作者:
Fantai Kong
a
;
Roberto C. Longo
a
;
Chaoping Liang
a
;
Dong-Hee Yeon
b
;
Yongping Zheng
a
;
Jin-Hwan Park
b
;
Seok-Gwang Doo
b
;
sgdoo@samsung.com
;
Kyeongjae Cho
a
;
kjcho@utdallas.edu
关键词:
Large scale simulation
;
Charge transfer
;
MEAM
;
LiNiO2
刊名:Computational Materials Science
出版年:2017
3.
Ab initio study on structural, electronic properties, and hardness of re-doped W
2
B
5
作者:
ShiQuan Feng
a
;
fengsq2013@126.com" class="auth_mail" title="E-mail the corresponding author
;
XiaoDong Li
b
;
Lei Su
a
;
c
;
zz_sulei@163.com" class="auth_mail" title="E-mail the corresponding author
;
HaiNing Li
a
;
Hongyan Yang
d
;
Xinlu Cheng
e
关键词:
First principle
calculations
;
Re-doped W2B5
;
Hardness
;
Electronic properties
刊名:Solid State Communications
出版年:2016
4.
A screened automated structural search with
semiempirical
methods
作者:
Yukihiro Ota
a
;
otayuki@gmail.com" class="auth_mail" title="E-mail the corresponding author
;
Sergi Ruiz-Barragan
a
;
b
;
Masahiko Machida
a
;
Motoyuki Shiga
a
刊名:Chemical Physics Letters
出版年:2016
5.
Metal complexes of a pentadentate N
2
O
3
bis(semicarbazone) Schiff-base. A case study of structure-spectroscopy correlation
作者:
Mayara Hissami Inoue
a
;
Ronny Rocha Ribeiro
a
;
José
;
Ricardo Sabino
b
;
Fá
;
bio Souza Nunes
a
;
fsnunes@ufpr.br" class="auth_mail" title="E-mail the corresponding author
关键词:2 ;
6-Diformyl-4-methylphenol semicarbazone
;
NMR
;
electronic and EPR spectroscopies
;
ZINDO/S
;
Crystal structure
;
Magnetic moments
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2016
6.
Electron affinity of tricyclic, bicyclic, and monocyclic compounds containing cyanoenones correlates with their potency as inducers of a cytoprotective enzyme
作者:
René
;
V. Bensasson
a
;
rvb@mnhn.fr" class="auth_mail" title="E-mail the corresponding author
;
Albena T. Dinkova-Kostova
b
;
c
;
Suqing Zheng
d
;
Akira Saito
d
;
Wei Li
d
;
Vincent Zoete
e
;
Vincent.Zoete@isb-sib.ch" class="auth_mail" title="E-mail the corresponding author
;
Tadashi Honda
d
;
tadashi.honda@stonybrook.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Electron affinity
;
Energy of the lowest unoccupied molecular orbital
;
Keap1/Nrf2/ARE pathway
;
Nrf2 activator
;
NAD(P)H
;
quinone oxidoreductase 1 (NQO1) inducer
;
QSAR
刊名:Bioorganic & Medicinal Chemistry Letters
出版年:2016
7.
Potentiometric, spectrophotometric and AM1d studies of the equilibria between silver(I) ion and diaza-crown ethers with anthraquinone moiety in various solvents
作者:
Jaromir Kira
;
jaromir.kira@ug.edu.pl" class="auth_mail" title="E-mail the corresponding author
;
Pawel Niedzialkowski
;
Dorota Zarzeczanska
;
Grzegorz Romanowski
;
Tadeusz Ossowski
关键词:
Crown ethers
;
Equilibrium
;
Silver(I)
;
Anthraquinone
;
Semiempirical
calculations
刊名:Polyhedron
出版年:2015
8.
Comparative study of the 3-phenylcoumarin scaffold: Synthesis, X-ray structural analysis and
semiempirical
calculations
of a selected series of compounds
作者:
Maria J. Matos
;
Santiago Vilar
;
Nicholas P. Tatonetti
;
Lourdes Santana
;
Eugenio Uriarte
关键词:
Coumarin derivatives
;
Synthesis
;
X-ray structural analysis
;
Conformational analysis
;
Semiempirical
calculations
刊名:Journal of Molecular Structure
出版年:2013
9.
2D NMR, FT-IR, ESI MS studies and DFT, PM5
semiempirical
calculations
of new benzoic semduramicin anhydride and their complexes with selected monovalent cations
作者:
Rados艂aw Pankiewicz
关键词:
Semduramicin
;
FT-IR
;
NMR
;
PM5
;
DFT
刊名:Journal of Molecular Structure
出版年:24 February, 2014
10.
Synthesis, NMR characterization, X-ray structural analysis and theoretical
calculations
of amide and ester derivatives of the coumarin scaffold
作者:
Maria J. Matos
;
mariacmatos@gmail.com
;
Eugenio Uriarte
eugenio.uriarte@usc.es
;
Lourdes Santana
lourdes.santana@usc.es
;
Santiago Vilar
qosanti@yahoo.es
关键词:
Coumarin derivatives
;
Synthesis
;
X-ray structural analysis
;
NMR analysis
;
Conformational analysis
;
Semiempirical
calculations
刊名:Journal of Molecular Structure
出版年:2013
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