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Physical Chemistry Chemical Physics : PCCP|December 17, 2025
Unveiling the HER potential of TM-substituted PdTe<sub>2</sub> monolayers: a first-principles studyPoonam Parkar, Ajay Chaudhari, Brahmananda ChakrabortyJournal of Computational Chemistry|January 19, 2010
Hydrogen uptake capacity of C2H4Sc and its ions: a density functional studyNitin Wadnerkar, Vijayanand Kalamse, Ajay ChaudhariJournal of Molecular Modeling|October 13, 2011
Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulationsVijayanand Kalamse, Nitin Wadnerkar, Ajay ChaudhariJournal of Biomolecular Structure & Dynamics|December 14, 2020
Atomistic simulation on flavonoids derivatives as potential inhibitors of bacterial gyrase of <i>Staphylococcus aureus</i>Balajee Ramachandran, Venkatesan Srinivasadesikan, Tsz-Min Chou, et al.Journal of Molecular Graphics & Modelling|July 27, 2025
Computational insights into Li cluster-based gas sensorsMohsen Doust Mohammadi, Poonam Parkar, Ajay ChaudhariMolecules (Basel, Switzerland)|November 7, 2012
Stability computations for isomers of La@C(n) (n = 72, 74, 76)Zdeněk Slanina, Filip Uhlík, Shyi-Long Lee, et al.Journal of Fluorescence|April 14, 2022
Development of Optical Biosensor for the Detection of Glutamine in Human Biofluids Using Merocyanine DyeVijayakumar Sathya, Appadurai Deepa, Lakshmi Kandhan Sangeetha, et al.Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|September 18, 2021
Spectroscopy and second hyperpolarizability of odd spin states of acetonitrile: Theoretical studyBhagwat Kharat, Mahadevappa Naganathappa, Vasant Jagrut, et al.Journal of Molecular Modeling|August 9, 2021
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approachNilesh Ingale, Priyanka Tavhare, Mohammad Solimannejad, et al.Journal of Molecular Modeling|October 13, 2020
Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approachMahadevappa Naganathappa, Sampath Ravula, Balakrishna Kolli, et al.Pageof 5