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Journal of Molecular Graphics & Modelling|May 23, 2020
Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO<sub>3</sub>)<sub>n</sub> (n = 1-10) clustersShivangi Garg, Navjot Kaur, Neetu GoelPhysical 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 V<sub>x</sub>O<sub>y</sub> clusters of varied stoichiometry and sizes through conceptual density functional approachNavjot Kaur, Shuchi Gupta, 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 GoelThe Journal of Physical Chemistry. A|January 17, 2024
DFT Study on the Spin States of Polyaniline-3d Transition-Metal (Sc-Zn) Composites and Their Sensing Application to Detect Chemical Warfare AgentsShivangi Garg, Rajan Singla, Neetu GoelPhysical Chemistry Chemical Physics : PCCP|May 6, 2016
A systematic investigation of acetylene activation and hydracyanation of the activated acetylene on Aun (n = 3-10) clusters via density functional theorySeema Gautam, Abir De SarkarMolecules (Basel, Switzerland)|November 13, 2021
Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>Navjot Kaur, Neetu Goel, Michael Springborg, et al.The Journal of Physical Chemistry. A|December 10, 2016
Spin Inversion Phenomenon and Two-State Reactivity Mechanism for Direct Benzene Hydroxylation by V<sub>4</sub>O<sub>10</sub> ClusterNavjot Kaur, Indu Kumari, Shuchi Gupta, et al.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.Pageof 5