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Stability constants of Cu(II)/indomethacin mononuclear complexes in solution Raúl FloresLuis I. Reyes-GarcíaRodolfo Gómez-Balderas Regular Article 10 September 2018 Article: 125
QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution Francisco RamírezGonzalo Díaz MirónDamian A. Scherlis Regular Article 08 September 2018 Article: 124
Designed model for the Morita–Baylis–Hillman reaction mechanism in the presence of CaO and CaO modified with ionic liquid as a solid base catalyst: a DFT and MP2 investigation Rahman ZobeydiShahrbanoo Rahman Setayesh Regular Article 01 September 2018 Article: 123
Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid Anand Mohan VermaKushagra AgrawalNanda Kishore Regular Article 30 August 2018 Article: 122
Mechanism of the ethanol-based (C2H5OH2)+(SbF6)− salt formation by the superacid-catalyzed acetaldehyde hydrogenation Olimpia RybackaPiotr Skurski Regular Article 30 August 2018 Article: 121
Uniform electron gas limit of an exact expression for the Kohn–Sham exchange-correlation potential Viktor N. Staroverov Regular Article 27 August 2018 Article: 120