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SpringerLink电子期刊(10)
Elsevier电子期刊(7)
在“
SpringerLink电子期刊
”中,
命中:
10
条,耗时:0.0749616 秒
在所有数据库中总计命中:
17
条
1.
First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X:
作者:
Andrzej KoleŻyński
;
Wojciech Szczypka
关键词:
Carbon clathrates
;
WIEN2k DFT calculations
;
electronic structure
;
Bader’s
QTAiM
analysis
刊名:Journal of Electronic Materials
出版年:2016
2.
DFT-steric-based energy decomposition
analysis
of intermolecular interactions
作者:
Dong Fang (1)
Jean-Philip Piquemal (2) (3)
Shubin Liu (4)
G. Andrés Cisneros (1)
关键词:
DFT steric
;
CSOV
;
QTAIM
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2014
3.
Frequency shifts and interaction strength of model hydrogen-bonded systems: new NBO and
QTAIM
characteristics
作者:
Boaz G. Oliveira (1)
关键词:
Hydrogen bond
;
Infrared spectrum
;
NBO
;
QTAIM
刊名:Structural Chemistry
出版年:2014
4.
Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates
作者:
A. Kole?yński (1)
A. Ma?ecki (1)
关键词:
FP
;
LAPW ab initio calculations
;
Electron density topology
;
Bond order
;
Bond valence
;
Thermal decomposition
刊名:Journal of Thermal
Analysis
and Calorimetry
出版年:2014
5.
DPT tautomerization of the long A?A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and
QTAIM
investigation
作者:
Ol’ha O. Brovarets-/a>
;
Roman O. Zhurakivsky…
关键词:
Amino and imino tautomers of adenine
;
Sweeps of the energetic
;
electron
;
topological
;
geometric and polar parameters along the IRC
;
The double proton transfer
;
Cooperativity of the H
;
bonds
;
CH???HC dihydrogen bond
;
B3LYP and MP2 levels of QM theory
;
QTAIM
analysis
刊名:Journal of Molecular Modeling
出版年:2013
6.
H-H interaction in phenanthrene: Attraction or repulsion?
作者:
A. V. Vashchenko (13001)
T. N. Borodina (13001)
关键词:
phenanthrene
;
anthracene
;
QTAIM
;
EDA
;
H
;
H interaction
刊名:Journal of Structural Chemistry
出版年:2013
7.
Structure and electronic absorption spectra of isotruxene dyes for dye-sensitized solar cells: Investigation by the DFT, TDDFT, and
QTAIM
methods
作者:
G. V. Baryshnikov
;
B. F. Minaev
;
E. V. Myshenko
;
V. A. Minaeva
刊名:Optics and Spectroscopy
出版年:2013
8.
High-precision X-ray diffraction data, experimental and theoretical study of 2H-MoS2
作者:
N. G. Naumov (1)
A. A. Korlyukov (2)
D. A. Piryazev (1)
A. V. Virovets (1)
V. E. Fedorov (1)
关键词:
molybdenum disulfide
;
synthesis
;
structure
;
high
;
precision X
;
ray diffraction
;
electron density distribution
;
quantum chemical calculations
刊名:Russian Chemical Bulletin
出版年:2013
9.
Structure of zinc complexes with 3-(pyridin-2-yl)-5-(arylideneiminophenyl)-1H-1,2,4-triazoles in different tautomeric forms: DFT and
QTAIM
study
作者:
G. V. Baryshnikov (1)
B. F. Minaev (1)
A. A. Korop (1)
V. A. Minaeva (1)
A. N. Gusev (2)
刊名:Russian Journal of Inorganic Chemistry
出版年:2013
10.
DFT and
QTAIM
Study of Intramolecular and Intermolecular Fe–Hδ?/sup>···Hδ+–O Dihydrogen Bonds
作者:
Xinzheng Yang (1) yangxz@berkeley.edu
关键词:
Dihydrogen bond – Iron – Hydrogenase – Density functional theory – Quantum theory of atoms in molecules
刊名:Journal of Cluster Science
出版年:2012
1
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