Publications by authors named "Neetu Goel"

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Adsorption and Sensing of Cyanide Gases over Transition Metal (Mn and Fe)-Decorated CrS Monolayers: Insights from DFT and AIMD Simulations.
Sonam, Neetu Goel

Langmuir· December 2025

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A transition metal (Ti, V, and Mn)-decorated CrS monolayer as a propitious gas scavenger for SF decomposition remnants: acumen from density functional theory simulations.
Sonam, Neetu Goel

Phys Chem Chem Phys· September 2025

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Ultrasonically Driven Structural Evolution of Bimetallic Heterostructures for Construction of an ElectroTrace Analyzer.
Randeep Kaur, Sonam, Geetika Bhardwaj, Neetu Goel, Narinder Singh

Langmuir· June 2025

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The curious case of co-planarity in di-nuclear triel complexes: a density functional investigation.
Mayank Khera, Neetu Goel

Dalton Trans· January 2025

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Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study.
Hemjot Kaur, Neetu Goel

Phys Chem Chem Phys· December 2024

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First-Principles Characterization of Noncovalent Interactions in the Enantioselective Oxetane Ring Opening via SPHENOL-Based Chiral Phosphoric Acid Catalyst.
Mayank Khera, Navjot Kaur, Neetu Goel

J Org Chem· September 2024

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DFT Study on the Spin States of Polyaniline-3d Transition-Metal (Sc-Zn) Composites and Their Sensing Application to Detect Chemical Warfare Agents.
Shivangi Garg, Rajan Singla, Neetu Goel

J Phys Chem A· February 2024

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Encapsulation of heavy metal ions via adsorption using cellulose/ZnO composite: First principles approach.
Shivangi Garg, Neetu Goel

J Mol Graph Model· November 2023

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Ligand and Substituent Effect on Regium-π Bonding in Cu and Ag π-Conjugated Complexes: A Density Functional Study.
Mayank Khera, Anchal, Neetu Goel

J Phys Chem A· August 2023

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Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations.
Shivangi Garg, Navjot Kaur, Neetu Goel, Mohammad Molayem, Valeri G Grigoryan

Molecules· April 2023

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Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach.
Shivangi Garg, Neetu Goel

J Mol Graph Model· December 2022

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Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes.
Mayank Khera, Neetu Goel

Chemphyschem· March 2022

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Kinetics and Thermodynamics of CO Oxidation by (TiO).
Navjot Kaur, Neetu Goel, Michael Springborg, Mohammad Molayem

Molecules· October 2021

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First Principle Studies to Tailor Graphene Through Synergistic Effect as a Highly Efficient Electrocatalyst for Oxygen Evolution Reaction.
Mohd Riyaz, Shuchi Gupta, Neetu Goel

Chemphyschem· June 2021

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Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO) (n = 1-10) clusters.
Shivangi Garg, Navjot Kaur, Neetu Goel

J Mol Graph Model· September 2020

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Mononuclear Pseudostannatranes Possessing Unsymmetrical [4.4.3.0]Tridecane Cage: Experimental and Theoretical Aspects of Reverse Kocheshkov Reaction in Phenyl Pseudostannatrane.
Keshav Kumar, Neha Srivastav, Mayank Khera, Neetu Goel, Raghubir Singh

Inorg Chem· September 2020

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Qualitative as well as quantitative analysis of interactions present in chlorine and bromine substituted aromatic organic crystals: A DFT linked Crystal Explorer study.
Mayank Khera, Neetu Goel

J Mol Graph Model· March 2020

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Mechanistic details of amino acid catalyzed two-component Mannich reaction: experimental study backed by density functional calculations.
Dixita Rani, Lalita Thakur, Mayank Khera, Neetu Goel, Jyoti Agarwal

Amino Acids· November 2019

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Understanding structure-activity relation in VO clusters of varied stoichiometry and sizes through conceptual density functional approach.
Navjot Kaur, Shuchi Gupta, Neetu Goel

J Mol Model· October 2019

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Single-Atom Catalysis Using Chromium Embedded in Divacant Graphene for Conversion of Dinitrogen to Ammonia.
Mohd Riyaz, Neetu Goel

Chemphyschem· August 2019

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Nucleotide conjugated (ZnO) cluster: Interaction and optical characteristics using TDDFT.
Indu Kumari, Navjot Kaur, Shuchi Gupta, Neetu Goel

J Mol Graph Model· March 2019

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Functionalized magnetic nanomaterials for rapid and effective adsorptive removal of fluoroquinolones: Comprehensive experimental cum computational investigations.
Rupal Malik, Ankita Goyal, Sarita Yadav, Nancy Gupta, Neetu Goel

J Hazard Mater· February 2019

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A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide.
Indu Kumari, Navjot Kaur, Shuchi Gupta, Neetu Goel

J Mol Model· January 2019

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Correction to: Removal of fluoroquinolone from aqueous solution using graphene oxide: experimental and computational elucidation.
Sarita Yadav, Neetu Goel, Vinod Kumar, Kulbhushan Tikoo, Sonal Singhal

Environ Sci Pollut Res Int· June 2018

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Correction: Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approach.
Navjot Kaur, Shuchi Gupta, Neetu Goel

Phys Chem Chem Phys· January 2018

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