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Journal of Molecular Modeling|January 6, 2019
A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxideIndu Kumari, Navjot Kaur, Shuchi Gupta, et al.Journal of Molecular Graphics & Modelling|December 17, 2018
Nucleotide conjugated (ZnO)3 cluster: Interaction and optical characteristics using TDDFTIndu Kumari, Navjot Kaur, Shuchi Gupta, et al.The Journal of Physical Chemistry. A|December 10, 2016
Spin Inversion Phenomenon and Two-State Reactivity Mechanism for Direct Benzene Hydroxylation by V4O10 ClusterNavjot Kaur, Indu Kumari, Shuchi Gupta, et al.Physical Chemistry Chemical Physics : PCCP|September 8, 2017
Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approachNavjot Kaur, Shuchi Gupta, Neetu GoelPhysical Chemistry Chemical Physics : PCCP|December 16, 2017
Correction: Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approachNavjot Kaur, Shuchi Gupta, Neetu GoelJournal of Molecular Modeling|October 11, 2019
Understanding structure-activity relation in VxOy clusters of varied stoichiometry and sizes through conceptual density functional approachNavjot Kaur, Shuchi Gupta, Neetu GoelThe Journal of Organic Chemistry|August 15, 2024
First-Principles Characterization of Noncovalent Interactions in the Enantioselective Oxetane Ring Opening via SPHENOL-Based Chiral Phosphoric Acid CatalystMayank Khera, Navjot Kaur, Neetu GoelJournal of Molecular Graphics & Modelling|May 23, 2020
Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3)n (n = 1-10) clustersShivangi Garg, Navjot Kaur, Neetu GoelChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 19, 2021
First Principle Studies to Tailor Graphene Through Synergistic Effect as a Highly Efficient Electrocatalyst for Oxygen Evolution ReactionMohd Riyaz, Shuchi Gupta, Neetu GoelMolecules (Basel, Switzerland)|November 13, 2021
Kinetics and Thermodynamics of CO Oxidation by (TiO2)6Navjot Kaur, Neetu Goel, Michael Springborg, et al.Pageof 36