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Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes Dongmei LuoYan Alexander Wang Regular Article 02 May 2018 Article: 71
Ab initio studies of the van der Waals complex CH4–O2. CH···O and CX···O interactions in halomethane X n CH4−n–O2 complexes (X = F, Cl; n = 1, 2, 3) Friedrich Grein Regular Article 02 May 2018 Article: 70
Radical scavenging activity of ascorbic acid analogs: kinetics and mechanisms Taki Eddine Ahmed ArdjaniJuan Raul Alvarez-Idaboy Regular Article 30 April 2018 Article: 69
Insights into the bonding between tributylphosphine chalcogenides and zinc(II) Zied GouidRidha Ben SaidMajdi Hochlaf Regular Article 19 April 2018 Article: 68
Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins Juan FrauDaniel Glossman-Mitnik Regular Article 16 April 2018 Article: 67
Aromatic sulfur compounds oxidation with H2O2 over fully coordinated and defect sites in Ti-beta zeolites: evaluation by density functional theory Hanlu WangYiQiang DengRujin Zhou Regular Article 13 April 2018 Article: 66
Ground-state energy for confined H2: a variational approach Hugo de Oliveira BataelElso Drigo Filho Regular Article 12 April 2018 Article: 65
Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber–brass adhesion Chian Ye LingJanne T. HirviTapani A. Pakkanen Regular Article 12 April 2018 Article: 64
Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation Lu-Lu FuHua GengYi Liao Regular Article 11 April 2018 Article: 63
