scholarly journals Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization

2008 ◽  
Vol 4 (12) ◽  
pp. 2067-2084 ◽  
Author(s):  
Yang Yang ◽  
Haibo Yu ◽  
Darrin York ◽  
Marcus Elstner ◽  
Qiang Cui
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
Self Consistent ◽  
Phosphate Hydrolysis ◽  
Hydrolysis Reactions

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

2004 ◽  
Vol 108 (13) ◽  
pp. 2545-2549 ◽  
Author(s):  
Jaroslaw A. Kalinowski ◽  
Bogdan Lesyng ◽  
Jason D. Thompson ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
Charge Model ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Class Iv
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