Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Ponra, Abraham"'
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to the true int
Externí odkaz:
http://arxiv.org/abs/2309.00887
We study the successive addition reaction of .OH on fullerene C60. We confirm that the lowest energy isomers of C60(OH)n form a belt of hydroxyl groups around the equator of C60, but ask the question of what governs the relative stability of subtitut
Externí odkaz:
http://arxiv.org/abs/2212.10358
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced undergraduate level t
Externí odkaz:
http://arxiv.org/abs/2211.16027
Publikováno v:
Theo. Chem. Acc. 140, 154 (2021)
Singlet oxygen (O2) comes in two flavors -- namely the dominant lower-energy a 1 Delta g state and the higher-energy shorter-lived b 1 Sigma + g state -- and plays a key role in many photochemical and photobiological reactions. For this reason, and b
Externí odkaz:
http://arxiv.org/abs/2107.13056
Publikováno v:
Journal of Chemical Physics; 12/28/2023, Vol. 159 Issue 24, p1-20, 20p
Autor:
Oozeer, Nabila B.1 (AUTHOR), Ponra, Abraham2 (AUTHOR) abrahamponra@ens.cm, Etindele, Anne Justine3 (AUTHOR) anne.etindele@univ-yaounde1.cm, Casida, Mark E.1 (AUTHOR) mark.casida@univ-grenoble-alpes.fr
Publikováno v:
Pure & Applied Chemistry. Mar2023, Vol. 95 Issue 3, p213-223. 11p.