Mohit Kumar

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies

Km Garima, Aysha Fatima, Km. Pooja et al. · Polycyclic aromatic compounds · 2022 · 28 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO–LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study

V. Krishnakumar, Mohit Kumar, N. Prabavathi et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 26 citations

Natural Sciences, Chemistry, Physics +14

Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone

N. R. Sheela, S. Sampathkrishnan, Mohit Kumar et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 17 citations

Natural Sciences, Chemistry, Physics +14

Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone

N. R. Sheela, S. Sampathkrishnan, Mohit Kumar et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 16 citations

Natural Sciences, Chemistry, Materials Science +10

Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV–Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)

Mohit Kumar, Gautam Jaiswar, Mohd Afzal et al. · Molecules · 2023 · 13 citations · Full text

Natural Sciences, Chemistry, Pharmacology +17