| 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 | 158 | 2014 |
| Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity SR Gadre, CH Suresh, N Mohan Molecules 26 (11), 3289, 2021 | 151 | 2021 |
| 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 | 149 | 2010 |
| 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 | 111 | 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 | 104 | 2014 |
| 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 | 63 | 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 | 32 | 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 | 24 | 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 | 18 | 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 | 15 | 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 | 13 | 2018 |
| Anion receptors based on highly fluorinated aromatic scaffolds N Mohan, CH Suresh The Journal of Physical Chemistry A 118 (24), 4315-4324, 2014 | 12 | 2014 |
| 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 | 10 | 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 | 6 | 2011 |
| 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 International Edition 62 (32), e202303491, 2023 | 4 | 2023 |
| A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen CH Suresh, N Mohan, TD Della Journal of Computational Chemistry, 2018 | 4 | 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 | 4 | 2016 |
| Computational study of the CH∙∙∙ HC contacts in Valine-methane complexes. N Mohan, A Varela-Álvarez, CV Ramana | 1 | 2021 |
| 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 | 1 | 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 | | 2023 |
