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CNKI期刊论文0611(2)
知网期刊论文(478)
在“
Elsevier电子期刊
”中,
命中:
411
条,耗时:0.0389816 秒
在所有数据库中总计命中:
2,897
条
1.
Vibrational
spectrum and entropy in simulation of melting
作者:
D.V. Minakov
a
;
b
;
minakovd@ihed.ras.ru
;
P.R. Levashov
a
;
c
;
pasha@ihed.ras.ru
;
V.B. Fokin
a
;
vladimir.fokin@phystech.edu
关键词:
Velocity autocorrelation function
;
Vibrational
density of states
;
Molecular
dynamics
;
Entropy
;
Melting
;
Ab initio
;
Aluminum
刊名:Computational Materials Science
出版年:2017
2.
Crystal and molecular structures, IR and Raman spectra,
vibrational
dynamics
of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate - a new composite material
作者:
Lucyna Dymińska
a
;
lucyna.dyminska@ue.wroc.pl
;
Khalil Salem M. Sheweshen
b
;
Anna Gągor
c
;
Jadwiga Lorenc
a
;
Jerzy Hanuza
c
关键词:
Aquo 7-methyl-1H-[1
2 ;
3]triazolo[4
;
5-c]pyridinium nitrate
;
Crystal and molecular structures
;
IR and Raman spectra
;
DFT
quantum
chemical calculations
刊名:Journal of Molecular Structure
出版年:2017
3.
Principals of simulation of ultrafast charge transfer in solution within the multichannel stochastic point-transition model
作者:
Alexey E. Nazarov
;
Roman G. Fedunov
;
Anatoly I. Ivanov
;
Anatoly.Ivanov@volsu.ru
关键词:
Brownian trajectory
;
Surface hopping
;
Vibrational
manifold
刊名:Computer Physics Communications
出版年:2017
4.
Vibrational
spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide
作者:
Renjith Raveendran Pillai
a
;
Vidya V. Menon
b
;
c
;
Y. Shyma Mary
d
;
Stevan Armaković
e
;
Sanja J. Armaković
f
;
C. Yohannan Panicker
a
;
d
;
cyphyp@rediffmail.com
关键词:
DFT
;
Pyrazine
;
Molecular
dynamics
;
FT-IR
;
FT-Raman
;
Docking
刊名:Journal of Molecular Structure
出版年:2017
5.
Vibrational
and vibronic coherences in the
dynamics
of the FMO complex
作者:
Xiaomeng Liu
;
Oliver Kü
;
hn
;
oliver.kuehn@uni-rostock.de
关键词:
Frenkel excitons
;
Exciton&ndash
;
vibrational
coupling
;
Dissipative
quantum
dynamics
;
Photosynthesis
;
FMO complex
刊名:Chemical Physics
出版年:2016
6.
A Chebyshev expansion of hydrodynamical fields for ultrafast
vibrational
wave packet
dynamics
作者:
Lidice Cruz-Rodrí
;
guez
a
;
lcruz@fisica.uh.cu" class="auth_mail" title="E-mail the corresponding author
;
Jean Christophe Tremblay
b
;
jctremblay@zedat.fu-berlin.de" class="auth_mail" title="E-mail the corresponding author
;
Aliezer Martí
;
nez-Mesa
a
;
aliezer@fisica.uh.cu" class="auth_mail" title="E-mail the corresponding author
;
Llinersy Uranga-Piñ
;
a
a
;
llinersy@fisica.uh.cu" class="auth_mail" title="E-mail the corresponding author
关键词:
Vibrational
dynamics
;
Quantum
dynamics
;
Trajectory methods
刊名:Computational and Theoretical Chemistry
出版年:2016
7.
In search of the mutual relationship between the structure, solid-state spectroscopy and molecular
dynamics
in selected calcium channel blockers
作者:
Kacper Drużbicki
a
;
b
;
kacper.druzbicki@amu.edu.pl" class="auth_mail" title="E-mail the corresponding author
;
Aleksandra Pajzderska
a
;
Anna Kiwilsza
a
;
c
;
Jacek Jenczyk
c
;
Dorota Chudoba
a
;
b
;
Marcin Jarek
c
;
Jadwiga Mielcarek
d
;
Jan Wąsicki
a
;
c
关键词:1 ;
4-Dihydropyridines
;
Solid-state NMR
;
Optical and neutron
vibrational
spectroscopy
;
Molecular
dynamics
;
Plane-Wave Dispersion-Corrected DFT
刊名:European Journal of Pharmaceutical Sciences
出版年:2016
8.
QM/MM
dynamics
of a Peridinin model in triplet state in three prototypical solvents
作者:
Daniele Bovi
a
;
Alberto Mezzetti
b
;
c
;
alberto.mezzetti@libero.it" class="auth_mail" title="E-mail the corresponding author
;
Leonardo Guidoni
a
;
leonardo.guidoni@univaq.it" class="auth_mail" title="E-mail the corresponding author
关键词:
Peridinin
;
Carotenoids
;
QM/MM calculations
;
Triplet state
;
Hydrogen bonds
;
Solvent effects on
vibrational
bands
刊名:
Vibrational
Spectroscopy
出版年:2016
9.
Quantum
statistics in the spin-lattice
dynamics
simulation of formation and migration of mono-vacancy in BCC iron
作者:
Haohua Wen
;
C.H. Woo
;
chung.woo@polyu.edu.hk" class="auth_mail" title="E-mail the corresponding author
刊名:Journal of Nuclear Materials
出版年:2016
10.
Mixed
quantum
-classical Liouville simulation of
vibrational
energy transfer in a model -helix at 300 K
作者:
Holly Freedman
hfreedma@ualberta.ca" class="auth_mail" title="E-mail the corresponding author
;
Gabriel Hanna
gabriel.hanna@ualberta.ca" class="auth_mail" title="E-mail the corresponding author
刊名:Chemical Physics
出版年:2016
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