Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons

1993 ◽  
Vol 97 (25) ◽  
pp. 6628-6636 ◽  
Author(s):  
Christophe Chipot ◽  
Janos G. Angyan ◽  
Gyorgy G. Ferenczy ◽  
Harold A. Scheraga
Keyword(s):  
Atomic Charges ◽  
Saturated Hydrocarbons ◽  
Electrostatic Properties ◽  
Multipole Analysis ◽  
Distributed Multipole Analysis

scholarly journals Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44121-44148
Author(s):  
Thomas A. Manz
Keyword(s):  
Charge Transfer ◽  
Statistical Analysis ◽  
Atomic Charges

Standardized statistical analysis of many methods to assign net atomic charges revealed relative charge transfer magnitudes and confluent correlations.

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