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List of works by Neetha Mohan

A DFT analysis of the ground and charge-transfer excited states of ScN@I-C fullerene coupled with metal-free and zinc-phthalocyanine

scientific article published on 01 October 2018

A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen.

scientific article published on 22 January 2018

A molecular electrostatic potential analysis of hydrogen, halogen, and dihydrogen bonds

scientific article published on 17 February 2014

Anion receptors based on highly fluorinated aromatic scaffolds

scientific article published on 5 June 2014

Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions

scientific article

Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods

scientific article published on December 2010

Lone Pairs: An Electrostatic Viewpoint

Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine, guanine and cytosine: a DFT study

scientific article published on 31 May 2011

Molecular electrostatics for probing lone pair-π interactions

scientific article published on 01 November 2013

Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM study

scientific article published on 01 August 2008

Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine

scientific article published in July 2009

mDCC_tools: characterizing multi-modal atomic motions in molecular dynamics trajectories

scientific article

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