electronegativity equalization
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Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system

2021 ◽  
Vol 81 ◽  
pp. 693-701
Author(s):  
Hanqing Li ◽  
Bonan Xu ◽  
Hanhui Jin ◽  
Haiou Wang ◽  
Jianren Fan
Keyword(s):  
Charge Distribution ◽  
Large Scale ◽  
Uniform System ◽  
Electronegativity Equalization

Electronegativity equalization: taming an old problem with new tools

2020 ◽  
Vol 22 (40) ◽  
pp. 22880-22884
Author(s):  
J. Luis Casals-Sainz ◽  
E. Francisco ◽  
A. Martín Pendás
Keyword(s):  
Electronic Structure ◽  
Quantum System ◽  
Open Quantum System ◽  
Electronic Structure Calculations ◽  
Open Quantum ◽  
Electronegativity Equalization ◽  
Structure Calculations

Electronegativity equalization is examined after understanding an atom-in-a-molecule as an open quantum system, characterized by a variable fluctuating number of electrons whose average is set through charge-constrained electronic structure calculations.

scholarly journals Rapid Assessment of Atoms-in-Molecules Charges for Polypeptides by the Electronegativity Equalization Method

2019 ◽  
Vol 35 (1) ◽  
pp. 58-68
Author(s):  
Yongzhong OUYANG ◽  
◽  
Shugui HUA ◽  
Jinlian DENG ◽  
Keyword(s):  
Rapid Assessment ◽  
Atoms In Molecules ◽  
Electronegativity Equalization ◽  
Electronegativity Equalization Method ◽  
Equalization Method

Comments on Electronegativity Equalization with Pauling Units

2017 ◽  
Vol 7 (2) ◽  
Author(s):  
Savas Kaya ◽  
Cemal Kaya
Keyword(s):  
Electronegativity Equalization

Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method

2013 ◽  
Vol 53 (10) ◽  
pp. 2548-2558 ◽  
Author(s):  
Crina-Maria Ionescu ◽  
Stanislav Geidl ◽  
Radka Svobodová Vařeková ◽  
Jaroslav Koča
Keyword(s):  
Atomic Charges ◽  
Electronegativity Equalization ◽  
Electronegativity Equalization Method ◽  
Rapid Calculation ◽  
Equalization Method
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