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知网期刊论文(27980)
在“
Elsevier电子期刊
”中,
命中:
7,737
条,耗时:0.0889183 秒
在所有数据库中总计命中:
64,887
条
1.
Fundamental relationships between elementary functionals in quantum
chemistry
. An application for H
2
and H
2
+
作者:
Alexander Peraza
;
Roger Herná
;
ndez
;
Fernando Ruette
;
fruette@ivic.gob.ve
关键词:
Overlap
;
Quantum
chemistry
foundations
;
Functional relationships
;
H2 and H2+
;
Q-exponential
刊名:Computational and
Theoretical
Chemistry
出版年:2017
2.
The
chemistry
of silacyclobutenes: Synthesis, reactions, and
theoretical
studies
作者:
Mitsuo Ishikawa
a
;
ishikawa-m@zeus.eonet.ne.jp
;
Akinobu Naka
b
;
Hisayoshi Kobayashi
c
关键词:
Nickel
;
Thermolysis
;
Photolysis
;
Isomerization
;
Silacyclobutene
;
Silene
刊名:Coordination
Chemistry
Reviews
出版年:2017
3.
Theoretical
study of fragmentation pathways and product distribution of deprotonated aspartic acid
作者:
Zu-xu Chen
;
Hua Zhong
;
2002070@hlju.edu.cn
;
Hai-tao Yu
;
yuhaitao@hlju.edu.cn
关键词:
Deprotonated aspartic acid
;
Fragmentation
;
Theoretical
computation
;
Dissociation
;
Potential energy profile
刊名:Computational and
Theoretical
Chemistry
出版年:2017
4.
Theoretical
studies on atmospheric
chemistry
of HFE-245mc and perfluoro-ethyl formate: Reaction with OH radicals, atmospheric fate of alkoxy radical and global warming potential
作者:
Makroni Lily
;
Bidisha Baidya
;
Asit K. Chandra
;
akchandra@nehu.ac.in
关键词:
H-abstraction reactions
;
Kinetics
;
OH radicals
;
Atmospheric lifetime
;
Global warming potential
刊名:Chemical Physics Letters
出版年:2017
5.
Thermo
chemistry
of halogen-containing organic compounds with influence on atmospheric
chemistry
作者:
Juan Z. Dá
;
valos
;
jdavalos@iqfr.csic.es
;
Rafael Notario
;
Carlos A. Cuevas
;
Josep M. Oliva
;
Alfonso Saiz-Lopez
关键词:
Atmospheric halogenated-species
;
Isodesmic-reactions
;
Enthalpy
;
Atomization
;
G3-G4-QCISD
刊名:Computational and
Theoretical
Chemistry
出版年:2017
6.
Theoretical
study of geometric structures and electronic absorption spectra of Iridium(III) complexes based on 2-phenyl-5-nitropyridyl with different ancillary ligands
作者:
Houari Brahim
a
;
brahim.h@outlook.com
;
Boumediene Haddad
a
;
Mohamed Boukabene
a
;
Safia Brahim
a
;
b
;
Berkane Ariche
a
关键词:
Iridium complex
;
Absorption spectra
;
Excited state
;
Ancillary ligands
;
TD-DFT
刊名:Computational and
Theoretical
Chemistry
出版年:2017
7.
Theoretical
Study on the Gas Phase Reaction of Allyl Bromide with Hydroxyl Radical
作者:
Yunju Zhang
a
;
;
Yuxi Sun
a
;
Jingyu Sun
b
;
Rongshun Wang
c
关键词:
OH
;
Allyl bromide
;
Reaction mechanism
;
Rate constants
;
Photolysis
刊名:Computational and
Theoretical
Chemistry
出版年:2017
8.
Theoretical
evaluation of the corrosion inhibition performance of 1,3-thiazole and its amino derivatives
作者:
Lei Guo
;
Xiaolei Ren
;
Yang Zhou
;
Shenying Xu
;
Yulong Gong
;
Shengtao Zhang
;
stzhcq@163.com
关键词:
Thiazole
;
Corrosion inhibitors
;
Surface energy
;
Density functional theory
;
Molecular dynamics simulation
刊名:Arabian Journal of
Chemistry
出版年:2017
9.
A
theoretical
study of carbon dioxide adsorption and activation on metal-doped (Fe, Co, Ni) carbon nanotube
作者:
Thi Thu Ha Nguyen
;
Van Khu Le
;
Cam Le Minh
;
Ngoc Ha Nguyen
;
hann@hnue.edu.vn
关键词:
Adsorption
;
Activation
;
Carbon dioxide
;
CNT
;
DFT
;
CI-NEB
刊名:Computational and
Theoretical
Chemistry
出版年:2017
10.
Theoretical
study of hydrogen bonding excited states of fluorenone with formaldehyde
作者:
Juan Yang
;
An Yong Li
;
aylifnsy@swu.edu.cn
;
ayli001@swu.edu.cn
关键词:
Time-dependent density functional method (TD DFT)
;
Excited states
;
Vibrational spectra
;
Electronic spectra
;
Blue shifted hydrogen bonds
刊名:Computational and
Theoretical
Chemistry
出版年:2017
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