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6 results in Authors: MANJEET BHATIA

Theoretical and Computational Chemistry

A DFT Evaluation of Molecular Reactivity of Volatile Organic Compounds in Support of Chemical Ionization Mass Spectrometry

Version 1 posted 21 December 2022

154

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Theoretical and Computational Chemistry

Unveiling the Multifaceted Nature of 4-(4-MethylphenylThio)benzophenone: A Combined DFT, NBO, and Spectroscopic Investigation of its Electronic Structure and Excited States

Version 2 posted 21 March 2024

139

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Agriculture and Food Chemistry

A DFT-driven Analysis of Aggregation-Dependent Stability in Alkylpyrazines: Monomers, Dimers, and Beyond

Version 1 posted 18 October 2024

59

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Theoretical and Computational Chemistry

Exploring Flavone Reactivity: A Quantum Mechanical Study and TDDFT Benchmark on UV-Vis Spectroscopy

Version 1 posted 13 September 2024

52

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Theoretical and Computational Chemistry

A Gaussian process regression (GPR) quest to predict HOMO-LUMO energy

Version 1 posted 20 July 2023

198

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Theoretical and Computational Chemistry

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

Version 1 posted 15 December 2022

284

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1

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