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CNKI期刊论文0611(1)
在“
Elsevier电子期刊
”中,
命中:
5,639
条,耗时:0.0219912 秒
在所有数据库中总计命中:
2,900
条
1.
Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces,
vibrational
states and predicted pure rotational transition
frequencies
作者:
Song Li
a
;
lsong@yangtzeu.edu.cn
;
Rui Zheng
b
;
Shan-Jun Chen
a
;
Yan Chen
a
;
Peng Chen
a
关键词:
Rg-BrCl
;
Potential energy surfaces
;
Equilibrium parameters
;
Vibrational
states
;
Transition
frequencies
;
Spectroscopic constants
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
2.
Computational thermochemistry: Automated generation of scale factors for
vibrational
frequencies
calculated by electronic structure model chemistries
作者:
Haoyu S. Yu
;
Lucas J. Fiedler
;
I.M. Alecu
;
Donald G. Truhlar
;
truhlar@umn.edu
关键词:
Force constants
;
Frequencies
;
Fundamental frequency
;
Harmonic approximation
;
Molecules
;
Scale factors
;
Vibrations
;
Zero-point energy
刊名:Computer Physics Communications
出版年:2017
3.
An empirical force field for the simulation of the
vibrational
spectroscopy of carbon nanomaterials
作者:
Pritesh M. Tailor
;
Richard J. Wheatley
;
Nicholas A. Besley
;
nick.besley@nottingham.ac.uk
关键词:
Raman spectroscopy
;
Force field
;
Carbon nanotubes
;
Graphene
刊名:Carbon
出版年:2017
4.
On the possibility of planar graphyne and graphdiyne chains
作者:
Frank J. Owens
关键词:
Planar chains of graphyne and graphdiyne
;
Band gap
;
Vibrational
frequencies
刊名:Solid State Communications
出版年:2017
5.
Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically-cooled deprotonated 2-hydroxypyrimidine anions
作者:
Dao-Ling Huang
1
;
Guo-Zhu Zhu
1
;
Yuan Liu
;
Lai-Sheng Wang
;
Lai-Sheng_Wang@brown.edu
关键词:
Dipole-bound state
;
Photodetachment spectroscopy
;
Vibrational
autodetachment
;
Resonant photoelectron imaging
刊名:Journal of Molecular Spectroscopy
出版年:2017
6.
Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent
作者:
R. Mohamed Asath
;
R. Premkumar
;
T. Mathavan
;
A. Milton Franklin Benial
;
miltonfranklin@yahoo.com
关键词:
Vibrational
spectroscopy
;
Ultraviolet-visible
;
Density functional theory
;
Bio-activity
;
Molecular docking
;
Anti-tumor activity
;
Natural bond orbital
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
7.
Electronic structure and spectroscopic properties of mixed sodium actinide oxides Na
2
AnO
4
(An = U, Np, Pu, Am)
作者:
Attila Ková
;
cs
attila.kovacs@ec.europa.eu
关键词:
Actinides
;
Relativistic multireference calculations
;
DFT
;
Electronic structure
;
Molecular geometry
;
Vibrational
frequencies
刊名:Journal of Molecular Structure
出版年:2017
8.
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
作者:
Sü
;
meyye Altü
;
rk
;
Davut Avcı
;
davci@sakarya.edu.tr
;
Ö
;
mer Tamer
;
Yusuf Atalay
关键词:
4-Aminopyridinium monophthalate
;
Vibrational
frequencies
;
UV&ndash
;
vis absorption and fluorescence emission wavelengths
;
FMO energies
;
NLO
;
TD/DFT levels
刊名:Computational and Theoretical Chemistry
出版年:2017
9.
Slow-electron velocity-map imaging study of aniline via resonance-enhanced two-photon ionization method
作者:
Zehua Qu
;
Zhengbo Qin
;
asiake04@mail.ahnu.edu.cn
;
Xianfeng Zheng
;
xfzheng@mail.ahnu.edu.cn
;
Hui Wang
;
Guanxin Yao
;
Xianyi Zhang
;
Zhifeng Cui
关键词:
Velocity-map imaging
;
Time-of-flight
;
Resonance-enhanced multiphoton ionization (REMPI)
;
Aniline
刊名:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
出版年:2017
10.
Magnesium bicarbonate and carbonate interactions in aqueous solutions: An infrared spectroscopic and quantum chemical study
作者:
Andri Stefá
;
nsson
a
;
as@hi.is
;
Kono H. Lemke
b
;
Pascale Bé
;
né
;
zeth
c
;
Jacques Schott
c
关键词:
Infrared spectroscopy
;
Density functional calculations
;
Aqueous carbon speciation
;
Ion pair
刊名:Geochimica et Cosmochimica Acta
出版年:2017
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