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SpringerLink电子期刊(147)
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SpringerLink电子期刊
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147
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147
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1.
Partition coefficients for the SAMPL5 challenge using transfer free energies
作者:
Michael R. Jones
;
Bernard R. Brooks…
关键词:
SAMPL
;
Distribution coefficient
;
Partition coefficient
;
Water
;
Cyclohexane
;
SMD
;
B3PW91
;
DFT
;
Solvation
刊名:Journal of Computer-Aided Molecular Design
出版年:2016
2.
Density functional efficiency in the calculations of vibrational frequencies and molecular structures of β-diketones
作者:
H. Azizi-Toupkanloo
;
S. F. Tayyari
关键词:
density functional theory
;
vibrational frequencies
;
geometrical parameters
;
regression parameters
刊名:Journal of Structural Chemistry
出版年:2016
3.
A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol
作者:
Hacer Pir Gümüş
;
Ömer Tamer
;
Davut Avcı
;
Yusuf Atalay…
关键词:
DFT
;
IR
;
NMR
;
PED
;
Nonlinear optic
刊名:Brazilian Journal of Physics
出版年:2016
4.
Synthesis, crystal structure, spectral characterization, and theoretical study of glycolato peroxido complexes of vanadium(V)
作者:
Gabriela Orešková
;
Jana Chrappová
;
Jarmila Puškelová
;
Ján Šimunek…
关键词:
Vanadium(V) glycolato peroxido complexes
;
Density functional calculations
;
Infrared and Raman spectra
;
Hydrogen
;
bonding
;
Vibrational assignments
刊名:Structural Chemistry
出版年:2016
5.
Electronic Structure of Crystalline Buckyballs: fcc-C60
作者:
Saeid Jalali-Asadabadi
;
E. Ghasemikhah
;
T. Ouahrani…
关键词:
Optical materials
;
crystalline buckyballs
;
electronic structure
;
fullerenes
;
fcc
;
C60
刊名:Journal of Electronic Materials
出版年:2016
6.
Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicals
作者:
Liu Yan
;
Wang Wenliang
;
Liu Zhongwen
;
Ren Hongjiang
关键词:
CH3SS
;
CN
;
Hydrogen abstraction reaction
;
DFT
刊名:Journal of Molecular Modeling
出版年:2016
7.
Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study
作者:
Saumya Gurtu
;
Sandhya Rai
;
Masahiro Ehara…
关键词:
CO oxidation
;
Gold nanocluster
;
Heterogeneous catalysis
;
Reaction kinetics
;
Reaction mechanism
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
8.
Theoretical studies on BTA-Metal (M=Ni, Cu) Complexes as High Energy Materials
作者:
POOJA SHARMA
;
HARI JI SINGH
;
SOUMITRA K SENGUPTA
关键词:
DFT
;
metal complexes
;
impact sensitivity
;
BDE.
刊名:Journal of Chemical Sciences
出版年:2016
9.
A density functional theory and quantum theory of atoms in molecules study on hydrogen bonding interaction between paracetamol and water molecules
作者:
M. Dehestani
;
S. Pourestarabadi
关键词:
paracetamol
;
hydrogen bond
;
DFT
;
QTAIM
刊名:Russian Journal of Physical Chemistry B
出版年:2016
10.
Spectroscopic analyses, intra-molecular interaction, chemical reactivity and molecular docking of imerubrine into bradykinin receptor
作者:
Ambrish Kumar Srivastava
;
Abhishek Kumar…
关键词:
Imerubrine
;
Vibrational analysis
;
NMR analysis
;
Chemical reactivity
;
Molecular docking
刊名:Medicinal Chemistry Research
出版年:2016
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