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Langmuir : the ACS Journal of Surfaces and Colloids|December 12, 2025
Adsorption and Sensing of Cyanide Gases over Transition Metal (Mn and Fe)-Decorated CrS<sub>2</sub> Monolayers: Insights from DFT and AIMD SimulationsSonam, Neetu GoelPhysical Chemistry Chemical Physics : PCCP|August 26, 2025
A transition metal (Ti, V, and Mn)-decorated CrS<sub>2</sub> monolayer as a propitious gas scavenger for SF<sub>6</sub> decomposition remnants: acumen from density functional theory simulationsSonam, Neetu GoelDalton Transactions (Cambridge, England : 2003)|November 25, 2024
The curious case of co-planarity in di-nuclear triel complexes: a density functional investigationMayank Khera, Neetu GoelChemical Communications (Cambridge, England)|April 12, 2026
From screening to stepwise lithiation: computational insights into Fe-porphyrin for Li-ion batteriesHemjot Kaur, Neetu GoelJournal of Molecular Graphics & Modelling|July 24, 2023
Encapsulation of heavy metal ions via adsorption using cellulose/ZnO composite: First principles approachShivangi Garg, Neetu GoelPhysical Chemistry Chemical Physics : PCCP|November 20, 2024
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT studyHemjot Kaur, Neetu GoelChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 11, 2022
Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated SilanesMayank Khera, Neetu GoelJournal of Molecular Graphics & Modelling|August 14, 2022
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approachShivangi Garg, Neetu GoelChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|June 4, 2019
Single-Atom Catalysis Using Chromium Embedded in Divacant Graphene for Conversion of Dinitrogen to AmmoniaMohd Riyaz, Neetu GoelJournal of Molecular Graphics & Modelling|December 3, 2019
Qualitative as well as quantitative analysis of interactions present in chlorine and bromine substituted aromatic organic crystals: A DFT linked Crystal Explorer studyMayank Khera, Neetu GoelPageof 4