DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound
Mouna MedimaghUniversity of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir 5079, TunisiaCherifa Ben MlehUniversity of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte, 7021, TunisiaNoureddine IssaouiUniversity of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir 5079, TunisiaАleksandr S. KazachenkoInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaThierry RoisnelUniv. Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, F-35000 Rennes, FranceOmar M. Al-DossaryDepartment of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451, Saudi ArabiaHouda MarouaniUniversity of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte, 7021, TunisiaLeda G. BousiakougIMD Laboratories Co, R&D Section, Lefkippos Technology Park, NCSR Demokritos, PO Box 60037, 15130 Athens, Greece
2022en
ABI
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