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Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study

https://doi.org/10.1016/j.chphi.2023.100280

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Spectroscopic Analysis, DFT Calculations, Hirshfeld Surface and Molecular Docking Studies of 5-Chloro-1-Phenyl-1h-Tetrazole: a Potential Anti-Breast Cancer Agent

inferred← citeshttps://doi.org/10.21203/rs.3.rs-4123172/v1openalex-snapshot

Molecular docking and DFT study of 4-difluoromethyl pyrazole derivatives as cyclooxygenase-2 inhibitor

inferred← citeshttps://doi.org/10.21203/rs.3.rs-4394391/v1openalex-snapshot

Elucidating the biological activities of thiadazole derivatives against Vibrio cholerae: Insights from DFT, spectroscopic studies, molecular docking and ADMET

inferred← citeshttps://doi.org/10.21203/rs.3.rs-9493856/v1openalex-snapshot

A comprehensive GC-MS profiling of Alhagi maurorum with in vitro anti-diabetic activity: An experimental and theoretical insight in the structural diversity and potential binding affinity

inferred← citeshttps://doi.org/10.21203/rs.3.rs-9698111/v1openalex-snapshot

Quantum Chemical Evidence for Localized O1–C5=C4 Reactivity in 2,3-Dihydrofuran

inferred← citeshttps://doi.org/10.21203/rs.3.rs-9834169/v1openalex-snapshot

Density Functional Theory Investigation of Electronic, Spectroscopic, Reactivity, and Nonlinear Optical Properties of Uracil in Neutral, Cation, and Anion States

inferred← citeshttps://doi.org/10.2139/ssrn.4890064openalex-snapshot

A Theoretical Study of Molecular Reactivity in Medicinal Chemistry: Antioxidant Properties of Isoflavonoid Lupinalbin B in its Active Forms

inferred← citeshttps://doi.org/10.2174/0115680266348692241211111312openalex-snapshot

Synthesis, X-Ray Structure, Characterization, Antifungal Activity, DFT, and Molecular Simulation of a Novel Pyrazole Carboxylic Acid

inferred← citeshttps://doi.org/10.2174/0122115501417613251020102808openalex-snapshot

Multistep In Silico Pipeline for Targeting FimH Adhesin with Chalcones as Anti-Adhesion Therapeutics

inferred← citeshttps://doi.org/10.3126/sw.v17i17.66414openalex-snapshot

First principles study of structural equilibrium configuration of Ortho-, Meta-, and Para-chloroaniline molecules

inferred← citeshttps://doi.org/10.3390/pr12112328openalex-snapshot

Theoretical and Experimental Study of the Stability of Thiamethoxam Under Different Environmental Conditions

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