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Multiwfn: A multifunctional wavefunction analyzer

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DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone

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Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization, electrochemical techniques, AFM/UV–Visible and computational investigations

Rachid Hsissou, Said Abbout, F. Benhiba et al. · Journal of Molecular Liquids · 2021 · 146 citations

Natural Sciences, Materials Engineering, Materials Science +17

RETRACTED: Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

M. Habib Rahuman, S. Muthu, BR. Raajaraman et al. · Heliyon · 2020 · 140 citations · Full text

Natural Sciences, Chemistry, Physics +17