Neetha Mohan
Neetha Mohan
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Comparison of aromatic NH··· π, OH··· π, and CH··· π interactions of alanine using MP2, CCSD, and DFT methods
N Mohan, KP Vijayalakshmi, N Koga, CH Suresh
Journal of computational chemistry 31 (16), 2874-2882, 2010
A molecular electrostatic potential analysis of hydrogen, halogen, and dihydrogen bonds
N Mohan, CH Suresh
The Journal of Physical Chemistry A 118 (9), 1697-1705, 2014
Molecular electrostatics for probing lone pair-π interactions.
N Mohan, CH Suresh, A Kumar, SR Gadre
Physical chemistry chemical physics: PCCP 15, 18401-18409, 2013
Lone pairs: An electrostatic viewpoint
A Kumar, SR Gadre, N Mohan, CH Suresh
The Journal of Physical Chemistry A 118 (2), 526-532, 2014
Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity
SR Gadre, CH Suresh, N Mohan
Molecules 26 (11), 3289, 2021
Typical aromatic noncovalent interactions in proteins: a theoretical study using phenylalanine
CH Suresh, N Mohan, KP Vijayalakshmi, R George, JM Mathew
Journal of computational chemistry 30 (9), 1392-1404, 2009
Role of structural water molecule in HIV protease‐inhibitor complexes: A QM/MM study
CH Suresh, AM Vargheese, KP Vijayalakshmi, N Mohan, N Koga
Journal of computational chemistry 29 (11), 1840-1849, 2008
Ultrahigh binding affinity of a hydrocarbon guest inside cucurbit [7] uril enhanced by strong host–guest charge matching
H Lambert, N Mohan, TC Lee
Physical Chemistry Chemical Physics 21 (27), 14521-14529, 2019
Theoretical Study of Hydrogen Bonding Interaction in Substituted Nitroxide Radicals
PKS Thufail M. Ismail , Neetha Mohan
New Journal of Chemistry 45 (8), 3866-3875, 2021
Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths
N Mohan, CH Suresh
International Journal of Quantum Chemistry 114 (13), 885-894, 2014
Anion receptors based on highly fluorinated aromatic scaffolds
N Mohan, CH Suresh
The Journal of Physical Chemistry A 118 (24), 4315-4324, 2014
A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@ I h–C 80 fullerene coupled with metal-free and zinc-phthalocyanine
F Amerikheirabadi, C Diaz, N Mohan, RR Zope, T Baruah
Physical Chemistry Chemical Physics 20 (40), 25841-25848, 2018
Aromatization energy and strain energy of buckminsterfullerene from homodesmotic reactions
CH Suresh, TL Lincy, N Mohan, R Rakhi
The Journal of Physical Chemistry A 119 (25), 6683-6688, 2015
Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine, guanine and cytosine: A DFT study
KP Vijayalakshmi, N Mohan, MJ Ajitha, CH Suresh
Organic & Biomolecular Chemistry 9 (14), 5115-5122, 2011
A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen
CH Suresh, N Mohan, TD Della
Journal of Computational Chemistry, 2018
mDCC_tools: characterizing multi-modal atomic motions in molecular dynamics trajectories
K Kasahara, N Mohan, I Fukuda, H Nakamura
Bioinformatics 32 (16), 2531-2533, 2016
Noncovalent modulation of chemoselectivity in the gas phase leads to a switchover in reaction type from heterolytic to homolytic to electrocyclic cleavage
S Moorthy, H Lambert, N Mohan, T Schwarzlose, WM Nau, E Kalenius, ...
Angewandte Chemie 135 (32), e202303491, 2023
Computational study of the CH∙∙∙ HC contacts in Valine-methane complexes.
N Mohan, A Varela-Álvarez, CV Ramana
Molecular electrostatics for probing hydrogen bonds, halogen bonds and lone pair-π interactions and design of receptors for lone pair bearing molecules
N Mohan
National Institute For Interdisciplinary Science and Technology (CSIR …, 2014
Cover Picture: Noncovalent Modulation of Chemoselectivity in the Gas Phase Leads to a Switchover in Reaction Type from Heterolytic to Homolytic to Electrocyclic Cleavage (Angew …
S Moorthy, H Lambert, N Mohan, T Schwarzlose, WM Nau, E Kalenius, ...
Angewandte Chemie International Edition 62 (32), e202307353, 2023
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