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期刊论文 [53]
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Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions
期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 5, 页码: 519-527
作者:
Zhu Zunwei
;
Yang Qiaofeng
;
Xu Zhenzhen
;
Zhao Dongxia
;
Fan Hongjun
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/06/20
Fukui Function
Local Softness
Local Hard-soft And Acids-bases (Hsab) Principle
Electrophilic Addition Reactions
Finite Difference Approximation
Abeem Sigma Pi Model
Order in metallic glass: Maximum uniformity distribution of cluster electrochemical potential
期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2018, 卷号: 215, 页码: 305-309
作者:
Wen, Bin
;
Li, Yawen
;
Du, Jinglian
;
Wang, Junqiang
;
Wang, Qian
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2018/12/04
Medium-range Order
Structural Model
Electronegativity Equalization
Materials Science
Liquid
Alloys
A salt-bridge switch in the molecular recognition between RS receptor and RGD ligand from the ABEEM sigma pi molecular dynamics simulations
期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 13-16, 页码: 1045-1055
作者:
Yu, Ling
;
Yang, Zhong-Zhi
;
Zhang, Chao
;
Zhao, Dong-Xia
;
Wang, Qian
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/06/20
Molecular Dynamics
Flexible Recognition
Polarisation Signal
Water-bridge
Binding Free Energy
Recent developments of first-principles force fields
期刊论文
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2017, 卷号: 7, 期号: 1
作者:
Sun, Lei
;
Deng, Wei-Qiao
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  |  
浏览/下载:10/0
  |  
提交时间:2019/06/20
Studies on hydrolysis mechanism of anticancer ruthenium drug ImH[trans-Ru(Im)Cl] via ABEEMσπ polarizable force field combined with QM and MD-FEP
期刊论文
Chemical Research in Chinese Universities, 2017, 卷号: Vol.33 No.2, 页码: 239-247
作者:
Hui Li
;
Huiyuan Zou
;
Linlin Liu
;
Dongxia Zhao
;
Zhongzhi Yang
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  |  
浏览/下载:13/0
  |  
提交时间:2019/02/27
Atom-bond
electronegativity
equalization
method(ABEEMσπ)
polarizable
force
field
Quantum
mechanics/molecular
mechanics(QM/MM)
Molecular
dynamics-free
energy
perturbation
Hydrolysis
mechanism
Activation
free
energy
Chemical Reactivity Description in Density-Functional and Information Theories
期刊论文
Acta Physico-Chimica Sinica, 2017, 卷号: Vol.33 No.12, 页码: 2491-2509
作者:
NALEWAJSKI,RomanF
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  |  
浏览/下载:3/0
  |  
提交时间:2019/12/24
Density-functional
theory
Donor-acceptor
system
Electronegativity
equalization
and
electron
flows
Information
theory
Markov
chains
Phase-equilibria
Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems
期刊论文
中国科学(化学)(英文版), 2012, 卷号: 第12期, 页码: 2471-2484
作者:
GONG LiDong
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  |  
浏览/下载:7/0
  |  
提交时间:2019/03/07
ion
hydration
metalloproteins
fluctuating
charge
force
field
ABEEM/MM(atom-bond
electronegativity
equalization
method/molecular
mechanics)
quantum
chemical
calculation
molecular
dynamics
simulation
Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems
期刊论文
Science China Chemistry, 2012, 卷号: Vol.55 No.12, 页码: 2471-2484
作者:
LiDong Gong
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  |  
浏览/下载:10/0
  |  
提交时间:2019/02/27
ion
hydration
metalloproteins
fluctuating
charge
force
field
ABEEM/MM
(atom-bond
electronegativity
equalization
method/molecular
mechanics)
quantum
chemical
calculation
molecular
dynamics
simulation
Electronegativity Equalization
期刊论文
PROGRESS IN CHEMISTRY, 2012, 卷号: Vol.24 No.6, 页码: 1038-1049
作者:
Yang, ZZ
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/02/27
electronegativity
and
electronegativity
equalization
charge
distribution
in
a
molecule
Fukui
function
hardness
and
softness
electronegativity
equalization
method
Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
期刊论文
中国化学前沿, 2011, 卷号: 第4期, 页码: 287-299
作者:
Chunyang YU
;
Lidong GONG
;
Zhongzhi YANG
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/03/06
ABEEM/MM
model
ab
initio
calculation
hydrogen
peroxide
water
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