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Journal of Molecular Modeling|June 12, 2021
Modeling the hydroxylation of estragole via human liver cytochrome P450Rolly Yadav, Nidhi Awasthi, Anamika Shukla, et al.Journal of Computational Chemistry|February 19, 2020
Interplay between two spin states determines the hydroxylation catalyzed by P450 monooxygenase from Trichoderma brevicompactumRazak Hussain, Rolly Yadav, Mushtaq Ahmed, et al.Chemistry, an Asian Journal|November 19, 2025
Controlling Diffusion Dynamics Through Additive Electrolyte Chemistry in Flexible Free-Standing Electrode With Unified 1D-2D MorphologiesAnjana Singha, Peeyush Pandey, Rolly Yadav, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|August 7, 2024
Tutorial Review on the Set-Up and Running of Quantum Mechanical Cluster Models for Enzymatic Reaction MechanismsSam P de Visser, Henrik P H Wong, Yi Zhang, et al.Inorganic Chemistry|March 29, 2024
Enhanced Reactivity through Equatorial Sulfur Coordination in Nonheme Iron(IV)-Oxo Complexes: Insights from Experiment and TheoryJagnyesh K Satpathy, Rolly Yadav, Umesh K Bagha, et al.Chemical Science|November 28, 2025
Sulfur-ligated iron(iv)-imido and iron(iv)-oxo complexes, which one is more reactive?Jagnyesh Kumar Satpathy, Rolly Yadav, Limashree Sahoo, et al.Angewandte Chemie (International Ed. in English)|September 5, 2025
Mechanistic Divergence in Sulfur-Ligated Iron(III)-Alkylperoxo Reactivity: Aldehyde Oxidation Prevails over DeformylationJagnyesh K Satpathy, Rolly Yadav, Payal Panwar, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|April 17, 2023
Defluorination of Fluorophenols by a Nonheme Iron(IV)-Oxo Species: Observation of a New Intermediate Along the ReactionUmesh Kumar Bagha, Rolly Yadav, Thirakorn Mokkawes, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 10, 2025
Influence of Asymmetrical Ligand Substitution on the Formation, Stability, and Reactivity of Ruthenium(III)-Hypochlorite ComplexesPayal Panwar, Shreya Rawat, Rolly Yadav, et al.Inorganic Chemistry|January 18, 2023
Biotransformation of Bisphenol by Human Cytochrome P450 2C9 Enzymes: A Density Functional Theory StudyArtur Hermano Sampaio Dias, Rolly Yadav, Thirakorn Mokkawes, et al.Pageof 1