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

von Yamada, Kenta
Veröffentlicht in: Journal of computational chemistry (2013)

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation

von Okamoto, Takuya
Veröffentlicht in: Journal of computational chemistry (2011)

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations

von Yamada, Kenta
Veröffentlicht in: Journal of computational chemistry (2011)