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Wiley电子期刊(2)
SpringerLink电子期刊(24)
Elsevier电子期刊(209)
ACS电子期刊(44)
在“
Elsevier电子期刊
”中,
命中:
209
条,耗时:0.0669674 秒
在所有数据库中总计命中:
279
条
1.
Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)
2
catalyst
作者:
Liyan Zhao
a
;
b
;
Peng He
a
;
Liguo Wang
a
;
Muhammad Ammar
a
;
b
;
Yan Cao
a
;
ycao@ipe.ac.cn
;
Huiquan Li
a
关键词:
DFT
;
Density Functional Theory
;
DMC
;
dimethyl carbonate
;
DNP
;
doubled numerical basis set with a set of polarization functions
;
FID
;
flame ionization detector
;
GC&ndash
;
MS
;
gas chromatography&ndash
;
mass spectrometry
;
HDA
;
1
;
6-hexanediamine
;
HDC
;
dimethylhexane-1
;
6-dicarbamate
;
HDI
;
hexamethylene diisocyanate
;
IRC
;
intrinsic
reaction
coordinate
;
GGA
;
generalized gradient approximation
;
LST/QST
;
linear synchronous transit and quadratic synchronous transit
;
MBPs
;
N-methylated by-products
;
OEM
;
orig
刊名:Catalysis Today
出版年:2017
2.
The quadrapolar character of the Markovnikov
reaction
transition state
作者:
Stefan Franzen
a
;
franzen@ncsu.edu" class="auth_mail" title="E-mail the corresponding author
;
Kristin H. Cochran
a
;
James Weng
a
;
Libero Bartolotti
b
;
Bernard Delley
c
关键词:
Nudged elastic band
;
Intrinsic
reaction
coordinate
;
Transition state
;
Fukui function
;
Softness
;
Regioselectivity
刊名:Chemical Physics
出版年:2016
3.
Computational and mechanistic studies of the acylation of cyclopropanes
作者:
Gé
;
rard Audran
;
Paul Bré
;
mond
;
Sylvain R.A. Marque
;
Didier Siri
;
Maurice Santelli
关键词:
Cyclopropanes
;
Acylation
;
Acetylated cyclopropanes
;
Transition state
;
Intrinsic
reaction
coordinate
(IRC) calculations
刊名:Tetrahedron Letters
出版年:2016
4.
Diazomethane addition to sumanene as a subfullerene structure: A theoretical mechanistic study
作者:
Adel Reisi-Vanani
;
areisi@kashanu.ac.ir" class="auth_mail" title="E-mail the corresponding author
;
Somayeh Bahramian
关键词:
Density functional theory (DFT)
;
1
;
3-Dipolar cycloaddition
;
Transition state
;
Intrinsic
reaction
coordinate
;
Sumanene
;
Diazomethane
刊名:Computational and Theoretical Chemistry
出版年:2016
5.
Generating H
2
from a H
2
O molecule by catalysis using a small Al
6
Cu cluster
作者:
Kang-Ning Li
;
Chuan-Lu Yang
;
ycl@ldu.edu.cn" class="auth_mail" title="E-mail the corresponding author
;
Yan-Xiao Han
;
Mei-Shan Wang
;
Xiao-Guang Ma
;
Li-Zhi Wang
关键词:
H2 generation
;
H2O molecule
;
Al6Cu cluster
;
Catalysis
刊名:Energy
出版年:2016
6.
Specific solvent effect on lumazine photophysics: A combined fluorescence and
intrinsic
reaction
coordinate
analysis
作者:
N. Shaemningwar Moyon
;
Pynsakhiat Miki Gashnga
;
Smritakshi Phukan
;
Sivaprasad Mitra
关键词:
Lumazine
;
Fluorescence
;
Hydrogen bonding
;
DFT calculations
;
Charge redistribution
;
Intrinsic
reaction
coordinate
analysis
刊名:Chemical Physics
出版年:2013
7.
Computational studies of silanediimine rings
作者:
Robert Damrauer
robert.damrauer@ucdenver.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Silanediimines
;
Carbodiimides
;
Computational chemistry
;
Optical resolution
;
Organometallic
刊名:Polyhedron
出版年:2015
8.
Polarizability, hardness and electrophilicity as global descriptors for intramolecular proton transfer
reaction
path
作者:
Sankarlal Ash
a
;
Hasibul Beg
a
;
Prativa Mazumdar
a
;
Guillermo Salgado-Morá
;
n
b
;
Ajay Misra
a
;
ajaymsr@yahoo.co.in" class="auth_mail
关键词:
DFT
;
Proton transfer
;
Polarizability
;
Chemical hardness
;
Chemical potential
;
Electrophilicity index
刊名:Computational and Theoretical Chemistry
出版年:1 March, 2014
9.
A computational perspective on mechanism and kinetics of the
reaction
s of CF
3
C(O)OCH
2
CF
3
with OH radicals and Cl atoms at 298 K
作者:
Nand Kishor Gour
a
;
Ramesh Chandra Deka
b
;
Hari Ji Singh
a
;
Bhupesh Kumar Mishra
b
;
bhupesh@tezu.ernet.in" class="auth_mail
关键词:
H-abstraction
;
Fluoroesters
;
Potential energy surface
;
Canonical transition state theory
;
Boltzmann distribution
刊名:Journal of Fluorine Chemistry
出版年:April, 2014
10.
Theoretical study of OH-breaking
reaction
s in Na(H
2
O)
n
clusters
作者:
Kenro Hashimoto
;
hashimoto-kenro@tmu.ac.jp
;
Satoshi Ugajin
;
Shiori Yoshida
;
Ryotaro Tazawa
;
Asami Sato
关键词:
Na-water clusters
;
H-loss
;
Transition state
;
Reaction
path
;
Fragmentation
;
Hydrated electron
;
Electron&ndash
;
hydrogen bond
刊名:Chemical Physics
出版年:2013
1
2
3
4
5
6
7
8
9
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