Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach

Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic-structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first-order...

Descripción completa

Detalles Bibliográficos
Autores principales: Hasegawa, Jun-ya, Yanai, Kazuma, Ishimura, Kazuya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: WILEY-VCH Verlag 2015
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4501320/
https://www.ncbi.nlm.nih.gov/pubmed/25393373
http://dx.doi.org/10.1002/cphc.201402635

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4501320/
https://www.ncbi.nlm.nih.gov/pubmed/25393373
http://dx.doi.org/10.1002/cphc.201402635

Ejemplares similares