Zobrazeno 1 - 5
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pro vyhledávání: '"Sasha C. North"'
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
Atomic charge and its distribution across molecules provide important insight into chemical behavior. Though there are many studies on various routes for the determination of atomic charge, there are few studies that examine the broader impact of bas
Externí odkaz:
https://doaj.org/article/a04bb45b0df146fe89166cc8f5edacfa
Autor:
Sasha C. North, Angela K. Wilson
Publikováno v:
The Journal of Physical Chemistry A. 126:3027-3042
Publikováno v:
The journal of physical chemistry. A.
Complete active space self-consistent field (CASSCF) and multireference configuration interaction with Davidson correction (MRCI+Q) calculations have been carried out for lawrencium fluoride (LrF) and lawrencium oxide (LrO) molecules, detailing 19 an
Publikováno v:
The Journal of chemical physics. 157(2)
The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory and coupled cluster singles, d
Publikováno v:
Annual Reports in Computational Chemistry ISBN: 9780128245835
Annual Reports in Computational Chemistry
Annual Reports in Computational Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a8615046e04703d9b95944eb7ccd68e
https://doi.org/10.1016/bs.arcc.2021.09.002
https://doi.org/10.1016/bs.arcc.2021.09.002