A general spin-complete spin-flip configuration interaction method
J Mato, MS Gordon - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
A new, general spin-correct spin-flip configuration interaction (SF-CI) method is introduced
by extending the occupation restricted multiple active spaces (ORMAS) CI method in …
by extending the occupation restricted multiple active spaces (ORMAS) CI method in …
Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine
W Wei, L Mengshan, W Yan, G Lixin - BMC chemistry, 2024 - Springer
Background Clusters, a novel hierarchical material structure that emerges from atoms or
molecules, possess unique reactivity and catalytic properties, crucial in catalysis …
molecules, possess unique reactivity and catalytic properties, crucial in catalysis …
Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine
Excited state properties are investigated for two natural analogues of cytosine, 5-
hydroxymethylcytosine (5hmC) and 5-formylcytosine (5fC). Excited state calculations using …
hydroxymethylcytosine (5hmC) and 5-formylcytosine (5fC). Excited state calculations using …