A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water Huu Tho NguyenThanh Q. BuiNguyen Thi Ai Nhung Regular Article 16 February 2022 Article: 10
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Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study Mohammed ZoubirMohammed Elalaoui BelghitiAbdellah Zeroual Regular Article 09 February 2022 Article: 8
First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES Jesús N. Pedroza-MonteroPatrizia CalaminiciAndreas M. Köster Regular Article 24 January 2022 Article: 7