First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals Caroline R. KwawuAlbert AniagyeiRichard Tia Regular Article 22 March 2022 Article: 18
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons Conrad LewisEmil ProynovJing Kong Regular Article 15 March 2022 Article: 17
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme Maysa Yusef BueyTzonka MinevaMathias Rapacioli Regular Article 12 March 2022 Article: 16
Theoretical study of the substituent effect on the O–H insertion reaction of copper carbenoids Rocío DuránBarbara Herrera Regular Article 11 March 2022 Article: 15
Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics Lin ZhangHongshan Chen Regular Article 10 March 2022 Article: 14
The ethanol–metal interaction in bimetallic clusters of Pt and Rh Graziela N. RadaelVinicius MartinelliRodrigo M. Pontes Regular Article 08 March 2022 Article: 13
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan Vjeran Gomzi Regular Article 27 February 2022 Article: 12
The reliability of the small-core lanthanide effective core potentials Charles W. Bauschlicher Jr Regular Article 26 February 2022 Article: 11
