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Elsevier电子期刊(35)
在“
Elsevier电子期刊
”中,
命中:
35
条,耗时:小于0.01 秒
在所有数据库中总计命中:
35
条
1.
Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects
作者:
Harry F. Ridgway
a
;
b
;
ridgway@vtc.net
;
John Orbell
a
;
Stephen Gray
a
关键词:
Å
;
Angstrom
;
AFM
;
atomic force microscopy
;
AMBER
;
Assisted Model Building and Energy Refinement R. Salomon-Ferrer
;
D.A. Case
;
R.C. Walker
;
An overview of the Amber biomolecular simulation package
;
WIREs Comput. Mol. Sci. 3 (2012) 198&ndash
;
210
;
BSA
;
Bovine serum albumin
;
CA
;
cellulose acetate
;
CHARMM
;
Chemistry at Harvard Molecular Mechanics
;
MD code originally developed by Martin Karplus
;
Harvard University
;
CN
;
cellulose nitrate
;
CNT
;
carbon nanotube
;
CVFF
;
Consistent Valence Force Field
刊名:Journal of Membrane Science
出版年:2017
2.
On the impact of intermolecular interactions between the quaternary ammonium ions on interlayer spacing of quat-intercalated montmorillonite: A molecular mechanics and ab-initio study
作者:
Piotr Jó
;
zef Bardzi艅ski
piotr.bardzinski@pwr.edu.pl" class="auth_mail
关键词:
Organoclay
;
Montmorillonite
;
Quaternary ammonium ions
;
Many body interaction energy decomposition
;
Variational-perturbation scheme
;
CVFF
刊名:Applied Clay Science
出版年:June 2014
3.
Structural analyses of the permease like protein SoxT: A member of the sulfur compound metabolizing sox operon
作者:
Angshuman Bagchi
;
angshuman_bagchi@yahoo.com
关键词:
PDB
;
Protein Data Bank
;
BLAST
;
Basic Local Alignment Search Tool
;
CVFF
;
Consistent Valence Force Field
;
r.m.s.d
;
Root Mean Squared Deviation
刊名:Gene
出版年:2013
4.
Selectivity of new siliceous zeolites for separation of methane and carbon dioxide by Monte Carlo simulation
作者:
Mahmoud Rahmati
m.rahmati@aut.ac.ir
;
Hamid Modarress
;
hmodares@aut.ac.ir
关键词:
Zeolite
;
Adsorption
;
Separation
;
Mixture gases
;
Monte Carlo simulation
刊名:Microporous and Mesoporous Materials
出版年:2013
5.
Dissociation mechanism of carbon dioxide hydrate by molecular dynamic simulation and ab initio calculation
作者:
Yuan Liu
a
;
Jijun Zhao
a
;
zhaojj@dlut.edu.cn
;
Jingcheng Xu
b
关键词:
CO2 hydrate
;
Dissociation mechanism
;
Diffusion barrier
刊名:Computational and Theoretical Chemistry
出版年:2012
6.
Computational studies on the triazole-based high energy materials
作者:
Vikas D. Ghule
关键词:
Density functional theory
;
Energetic materials
;
Triazole
;
Heat of formation
;
Electrostatic potential
;
Density
刊名:Computational and Theoretical Chemistry
出版年:2012
7.
Heat transport in epoxy networks: A molecular dynamics study
作者:
Vikas Varshney
;
Soumya S. Patnaik
;
Ajit K. Roy
;
Barry L. Farmer
关键词:
Molecular dynamics
;
Thermal conductivity
;
Epoxy network
刊名:Polymer
出版年:2009
8.
Dimerization of thymol blue in solution: Theoretical evidence
作者:
Patricia Balderas-Herná
;
ndez
;
Rubicelia Vargas
;
Alberto Rojas-Herná
;
ndez
;
Ma. Teresa Ramí
;
rez-Silva
;
Marcelo Galvá
n
关键词:
Thymol blue
;
Dimerization
;
Hydrogen bonds
;
Molecular mechanics calculations
;
Density functional theory calculations
刊名:Talanta
出版年:2007
9.
Molecular dynamics simulation of hydroxyapatite–polyacrylic acid interfaces
作者:
Rahul Bhowmik
;
Kalpana S. Katti
;
Dinesh Katti
关键词:
Polyacrylic acid
;
Hydroxyapatite
;
Molecular dynamics
刊名:Polymer
出版年:2007
10.
Probing molecular interactions in bone biomaterials: Through molecular dynamics and Fourier transform infrared spectroscopy
作者:
Rahul Bhowmik
;
Kalpana S. Katti
;
Devendra Verma
;
Dinesh R. Katti
关键词:
Molecular dynamics
;
Biomaterial
;
FTIR
;
Chelation
;
Nanocomposite
刊名:Materials Science and Engineering: C
出版年:2007
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