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CNKI期刊论文0611(9)
在“
SpringerLink电子期刊
”中,
命中:
859
条,耗时:0.049975 秒
在所有数据库中总计命中:
6,206
条
1.
Approximate analytic expressions for the
electrostatic
interaction
energy
between two colloidal particles based on the modified Poisson-Boltzmann equation
作者:
Hiroyuki Ohshima
关键词:
Electrostatic
interaction
energy
;
Modified Poisson
;
Boltzmann equation
;
Effects of ionic size
;
Linear superposition approximation
刊名:Colloid and Polymer Science
出版年:2017
2.
Understanding AuNP
interaction
with low-generation PAMAM dendrimers: a CIELab and deconvolution study
作者:
A. Jimenez-Ruiz
;
J. M. Carnerero
;
P. M. Castillo…
关键词:
AuNPs
;
PAMAM dendrimer
;
Binding free
energy
;
CIELab
;
Dendrimer
;
nanoparticle
interaction
model
刊名:Journal of Nanoparticle Research
出版年:2017
3.
Benchmark, DFT assessments, cooperativity, and
energy
decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes
作者:
Paulo McMiller C. de Oliveira
;
Juliana A. B. Silva…
关键词:
BSSE corrections
;
CCSD(T)/CBS
;
Cooperativity
;
Interaction
energy
;
PBE
刊名:Journal of Molecular Modeling
出版年:2017
4.
Effect of mutation on the stabilization
energy
of HIV-1 zinc fingers: a hybrid local self-consistent field/molecular mechanics investigation
作者:
Nedjoua Drici…
关键词:
Zinc finger
;
Structural stabilization
;
Electrostatic
interaction
;
Mutation
;
Density functional theory
;
Strictly localized bonding orbital
刊名:JBIC Journal of Biological Inorganic Chemistry
出版年:2017
5.
Insight into
electrostatic
initiation of nitramine explosives
作者:
Bisheng Tan
;
Zhipeng Li
;
Xudong Guo
;
Jingming Li
;
Yong Han…
关键词:
Electrostatic
sensitivity
;
Electric breakdown
;
Molecular
electrostatic
potential
;
Ionization
energy
刊名:Journal of Molecular Modeling
出版年:2017
6.
First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices
作者:
Jesús Muñiz
;
Christian Celaya
;
Ana Mejía-Ozuna…
关键词:
Density functional theory
;
Energy
storage
;
Polioxometalates
;
Solid
;
state devices
;
Electrostatic
;
type
interaction
s
刊名:Theoretical Chemistry Accounts
出版年:2017
7.
DFT study of water adsorption on lignite molecule surface
作者:
Zhengyang Gao
;
Yi Ding
;
Weijie Yang
;
Wentao Han
关键词:
Electrostatic
potential
;
Energy
decomposition analysis
;
Lignite
;
Reduced density gradient
;
Water adsorption
刊名:Journal of Molecular Modeling
出版年:2017
8.
Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA:
interaction
s and sequence selectivity
作者:
Seifollah Jalili
;
Mina Maddah
关键词:
Molecular dynamics simulation
;
Umbrella sampling
;
Distamycin
;
Minor groove binders
;
Sequence selectivity
刊名:Journal of the Iranian Chemical Society
出版年:2017
9.
A density functional theory investigation of the
interaction
of the tetraaqua calcium cation with bidentate carbonyl ligands
作者:
Daniel Garcez S. Quattrociocchi…
关键词:
Ca2+ cation
;
Chelate effect
;
Inorganic scaling
;
Bidentate carbonyl ligands
;
Ionophore
;
Density functional theory (DFT)
;
Energy
decomposition analysis
刊名:Journal of Molecular Modeling
出版年:2017
10.
How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight
作者:
B. Vijaya Pandiyan
;
P. Deepa
;
P. Kolandaivel
关键词:
Halogen bond
;
Stabilization
energy
;
Hirshfeld surface
;
Nucleus independent chemical shift (NICS)
;
Atoms in molecules (AIM)
;
Molecular
electrostatic
potential (MESP) map
刊名:Journal of Molecular Modeling
出版年:2017
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