Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study. - Cherumuttathu H. Suresh; Aswathy Mary Vargheese; K. Periya Vijayalakshmi; Neetha Mohan; Nobuaki Koga (J. Comput. Chem., 2008)

Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons. - K. Periya Vijayalakshmi; Cherumuttathu H. Suresh (J. Comput. Chem., 2008)

Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine. - Cherumuttathu H. Suresh; Neetha Mohan; K. Periya Vijayalakshmi; Renjumon George; Janice M. Mathew (J. Comput. Chem., 2009)

Comparison of aromatic NH***pi, OH***pi, and CH***pi interactions of alanine using MP2, CCSD, and DFT methods. - Neetha Mohan; Kunduchi P. Vijayalakshmi; Nobuaki Koga; Cherumuttathu H. Suresh (J. Comput. Chem., 2010)

Role of stereoelectronic features of imine and enamine in (S)-proline catalyzed mannich reaction of acetaldehyde: An in silico study. - Manjaly J. Ajitha; Cherumuttathu H. Suresh (J. Comput. Chem., 2011)

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using gaussian09. - Karunakaran Remya; Cherumuttathu H. Suresh (J. Comput. Chem., 2013)

Cooperativity and cluster growth patterns in acetonitrile: A DFT study. - Karunakaran Remya; Cherumuttathu H. Suresh (J. Comput. Chem., 2014)

A DFT study on 1, 4-dihydro-1, 4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO-LUMO energy modulation. - Ramachandran Rakhi; Cherumuttathu H. Suresh (J. Comput. Chem., 2017)

Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis. - Premaja R. Remya; Cherumuttathu H. Suresh (J. Comput. Chem., 2017)

Predicting reduction potentials of 1, 3, 6-triphenyl fulvenes using molecular electrostatic potential analysis of substituent effects. - Bai Amutha Anjali; Cherumuttathu H. Suresh (J. Comput. Chem., 2018)

Electrostatics for probing lone pairs and their interactions. - Padinjare Veetil Bijina; Cherumuttathu H. Suresh; Shridhar R. Gadre (J. Comput. Chem., 2018)

A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen. - Cherumuttathu H. Suresh; Neetha Mohan; Therese Davis Della (J. Comput. Chem., 2018)

Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential. - Bai Amutha Anjali; Cherumuttathu H. Suresh (J. Comput. Chem., 2020)

Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study. - Mambatta Haritha; Cherumuttathu H. Suresh (J. Comput. Chem., 2022)

Hydrogen bonds of OCNH motif in rings in drugs: A molecular electrostatic potential analysis. - Mambatta Haritha; Cherumuttathu H. Suresh (J. Comput. Chem., 2023)

Fulleride-metal η5 sandwich and multi-decker sandwich complexes: A DFT prediction. - Sebastian Anila; Cherumuttathu H. Suresh (J. Comput. Chem., 2023)

Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis. - Vilakkathala U. Krishnapriya; Cherumuttathu H. Suresh (J. Comput. Chem., 2024)

Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)-Catalyzed Mechanism, Substituent Effects and Energy Storage Potential. - Ramakrishnan Thushara; Cherumuttathu H. Suresh (J. Comput. Chem., 2025)