Theoretical Study on the Transformation of Bis(acetylene)cobalt to Cobaltacyclopentadiene and the Regioselectivity in this Transformation

Ferryl–Oxo Species Produced from Fenton’s Reagent via a Two-Step Pathway: Minimum Free-Energy Path Analysis

Trimerization of Alkynes in the Presence of a Hydrotris(pyrazolyl)borate Iridium Catalyst and the Effect of Substituent Groups on the Reaction Mechanism: A Computational Study

Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P-O bond in phosphine oxides

Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs

Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 Symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]−