Apoorva Dwivedi

Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of <i>N</i>-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods

Apoorva Dwivedi, Abhishek Kumar · Polycyclic aromatic compounds · 2019 · 44 citations

Medicinal Chemistry, Molecular Spectroscopy, Homo-lumo Gap +14

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Apoorva Dwivedi, Vikas Baboo, Abhishek Bajpai · Journal of Theoretical Chemistry · 2015 · 42 citations · Full text

Engineering, Computational Chemistry, Vibrational Properties +18

VIBRATIONAL DYNAMICS AND POTENTIAL ENERGY DISTRIBUTION OF TWO WELL-KNOWN NEUROTRANSMITTER RECEPTORS: TYRAMINE AND DOPAMINE HYDROCHLORIDE

Shamoon Ahmad Siddiqui, Apoorva Dwivedi, Praveer Singh et al. · Journal of Theoretical and Computational Chemistry · 2009 · 35 citations

Equilibrium Geometry, Neurotransmitter, Neurotransmission +16

Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Anoop Kumar Pandey, Abhishek Bajpai, Vikas Baboo et al. · Journal of Theoretical Chemistry · 2014 · 23 citations · Full text

Total Energy, Engineering, Infrared Wavenumbers +17

Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method

Apoorva Dwivedi, Anoop Kumar Pandey, Kanwal Raj et al. · Spectroscopy An International Journal · 2012 · 18 citations · Full text

Computational Chemistry, Chemistry, Spectra-structure Correlation +16