Blar i Institutt for kjemi på tidsskrift "Journal of Computational Chemistry"
Viser treff 1-2 av 2
-
Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models
(Peer reviewed; Journal article, 2021)n this article, we use two extensively studied systems, a retinal model system and azobenzene, to explore the use of coupled cluster models for describing ground and singlet excited state potential energy surfaces of ... -
PyRETIS: A well-done, medium-sized python library for rare events
(Journal article, 2017)Transition Path Sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as transition interface sampling (TIS) and replica exchange transition ...