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Inorganic Chemistry|July 4, 2018
Role of Anation on the Mechanism of Proton Reduction Involving a Pentapyridine Cobalt Complex: A Theoretical StudyMurugesan Panneerselvam, Madhavan Jaccob
Physical Chemistry Chemical Physics : PCCP|March 31, 2023
Reciprocity of CO⋯π interactions with the dominant anion-π on fullerene (C60)- amine-based organocatalysts: a mechanistic elucidation for addition vs. decarboxylation reactionMurugesan Panneerselvam, Hiregange Akash, Archita Patnaik
Physical Chemistry Chemical Physics : PCCP|March 21, 2025
A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approachesSingaravel Nathiya, Murugesan Panneerselvam, Luciano T Costa
ACS Omega|December 16, 2024
Computational Study on the Proton Reduction Potential of Co, Rh, and Ir Molecular Electrocatalysts for the Hydrogen Evolution ReactionMurugesan Panneerselvam, Madhavan Jaccob, Luciano T Costa
Physical Chemistry Chemical Physics : PCCP|February 14, 2017
The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT studyMurugesan Panneerselvam, Arunkumar Kathiravan, Rajadurai Vijay Solomon, et al.
Journal of Chemical Information and Modeling|April 12, 2021
Substituent Effect on the Photophysics and ESIPT Mechanism of N,N'-Bis(salicylidene)-p-phenylenediamine: A DFT/TD-DFT AnalysisNeethinathan Johnee Britto, Murugesan Panneerselvam, Madhu Deepan Kumar, et al.
Organic & Biomolecular Chemistry|February 16, 2024
A theoretical study on radical scavenging activity of phenolic derivatives naturally found within Alternaria alternata extractAlen Binu Abraham, Murugesan Panneerselvam, Cheriyan Ebenezer, et al.
Physical Chemistry Chemical Physics : PCCP|April 29, 2016
Unravelling the effect of anchoring groups on the ground and excited state properties of pyrene using computational and spectroscopic methodsArunkumar Kathiravan, Murugesan Panneerselvam, Karuppasamy Sundaravel, et al.
The Journal of Chemical Physics|May 15, 2024
Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancementMurugesan Panneerselvam, Reshma Rensil Francis, Singaravel Nathiya, et al.
ACS Omega|July 10, 2026
Unveiling the Electronic and Optoelectronic Behavior of Phenothiazine Derivatives through Theoretical InsightsMurugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Madhu Deepan Kumar, et al.
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