Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster

Autor: Antoine Marie, Anthony Scemama, Michel Caffarel, F. Kossoski, Pierre-François Loos

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩

The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with doubly-occupied c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b166c76ea3a7879a91edbaa953ac152
http://europepmc.org/articles/PMC8359009

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Shape Resonances and Elastic Cross Sections in Electron Scattering by CF3Br and CF3I

Autor: F. Kossoski, M. B. Kiataki, M. T. do N. Varella, Márcio H. F. Bettega

Publikováno v: The Journal of Physical Chemistry A. 124:8660-8667

Trifluoroiodomethane (CF3I) is one of the most appealing candidates for applications in plasma-based technologies in view of its many interesting advantages when compared to more standard gases such as trifluorobromomethane (CF3Br). Low-energy electr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dbe64e76ba768802c1806c963af716ac
https://doi.org/10.1021/acs.jpca.0c07845

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

Autor: Yann Damour, Anthony Scemama, Mickaël Véril, Denis Jacquemin, Michel Caffarel, F. Kossoski, Pierre-François Loos

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩

Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0902dc20d7ec75a6b5b0c6aaa1365b91
https://pubmed.ncbi.nlm.nih.gov/34624964

Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment

Autor: F. Kossoski, Julio Cesar Ruivo, Márcio T. do N. Varella

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2021, 23 (32), pp.17616-17624. ⟨10.1039/D1CP02316K⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (32), pp.17616-17624. ⟨10.1039/D1CP02316K⟩
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Recent measurements of spin-polarized electron collisions with halocamphor molecules have observed intriguing trends in their dissociative electron attachment (DEA) chiral asymmetries. While the differences between the DEA asymmetries of 3-bromocamph

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c76f18375b29bdeb15323f68bd668a10
https://hal.science/hal-03340304