Efficient Evaluation of Electrostatic Potential with Computerized Optimized Code

2021 ◽  
Author(s):  
Jun Zhang ◽  
Tian Lu
Keyword(s):  
Electrostatic Potential ◽  
Efficient Algorithm ◽  
Molecular Electrostatic Potential ◽  
Optimized Code ◽  
A Performance

The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for many computational chemical tasks like RESP charge fitting or QM/MM simulations. In this paper, an efficient algorithm for...

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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