Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics

von Wang, Ruixing
Veröffentlicht in: Journal of computational chemistry (2018)

Partial hessian fitting for determining force constant parameters in molecular mechanics

von Wang, Ruixing
Veröffentlicht in: Journal of computational chemistry (2016)

A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene Energy decomposition, state correlation diagram, and electron density analyses

von Hirao, Hajime
Veröffentlicht in: Journal of computational chemistry (2008)