Prasanta Bandyopadhyay

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Questions related from Prasanta Bandyopadhyay

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...

11 November 2019 3,880 9 View

Is there any instance where local electrophilicity index fails to reproduce expected results?

Local electrophilicity index, a significant parameter of conceptual dft can be utilized to predict electrophilic or nucleophilic sites of attacks. Are there any instance where this model fails to...

07 July 2019 8,157 2 View