Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals

von Brémond, Éric
Veröffentlicht in: Journal of computational chemistry (2021)

Double hybrids and time-dependent density functional theory An implementation and benchmark on charge transfer excited states

von Ottochian, Alistar
Veröffentlicht in: Journal of computational chemistry (2020)

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

von Maschietto, Federica
Veröffentlicht in: Journal of computational chemistry (2018)

Modeling emission features of salicylidene aniline molecular crystals A QM/QM' approach

von Presti, Davide
Veröffentlicht in: Journal of computational chemistry (2016)

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

von Vreven, Thom
Veröffentlicht in: Journal of computational chemistry (2003)