Zobrazeno 1 - 10
of 97
pro vyhledávání: '"Computational photochemistry"'
Autor:
Saikat Mukherjee, Mario Barbatti
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100521- (2022)
Ultrafast (sub-picosecond) internal conversion can occur between electronic states without energetically accessible conical intersections. For that, the molecule must remain in a region of at least weak nonadiabatic coupling, multiplying the odds of
Externí odkaz:
https://doaj.org/article/c005340a8be54ce583e075f0e5230fc5
Akademický článek
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Publikováno v:
Molecules, Vol 25, Iss 11, p 2613 (2020)
Ruthenium nitrosyl complexes are fascinating photoactive compounds showing complex photoreactivity, such as N→O linkage photoisomerism and NO photorelease. This dual photochemical behavior has been the subject of many experimental studies in order
Externí odkaz:
https://doaj.org/article/395e3f86f1dd4fa48cc739eea1d8f27d
Autor:
Telles do Casal, Mariana
Developing a new class of molecular heaters to be applied in plants is a new strategy to extend locations suitable for agriculture to higher altitudes, preventing damages caused by the cold. The underlining idea is that molecular heaters are able to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::396f8c554a9379273fd0200a81225c29
Publikováno v:
SPE Reservoir Evaluation & Engineering; May2017, Vol. 20 Issue 2, p403-422, 20p
Akademický článek
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Autor:
Sonia Coriani, Roberto Improta, Haritha Asha, Lara Martínez Fernández, Javier Cerezo, Fabrizio Santoro
Publikováno v:
Martínez Fernández, L, Cerezo, J, Asha, H, Santoro, F, Coriani, S & Improta, R 2019, ' The absorption spectrum of guanine based radicals: a comparative computational analysis ', ChemPhotoChem, vol. 3, no. 9, pp. 846-855 . https://doi.org/10.1002/cptc.201900107
ChemPhotoChem
ChemPhotoChem
The excited states of the three radical derivatives of guanine, i.e. guanine cation (G+) and its two main deprotonated derivatives (G-H1 and G-H2) have been characterized in the Franck-Condon region by TD-DFT, using different functionals, CASPT2, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::faf118da64ecf85d2fce8c6e70ebbe61
https://doi.org/10.1002/cptc.201900107
https://doi.org/10.1002/cptc.201900107
Autor:
Leticia González, J. Patrick Zobel
Publikováno v:
Chemphotochem
Previous time‐resolved spectroscopic experiments and static quantum‐chemical calculations attributed nitronaphthalene derivatives one of the fastest time scales for intersystem crossing within organic molecules, reaching the 100 fs mark. Nonadiab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0b256c72721eee41d97b156ebda30ff
https://doi.org/10.1002/cptc.201900108
https://doi.org/10.1002/cptc.201900108
Autor:
Juan Sanz García, Francesco Talotta, Fabienne Alary, Isabelle M. Dixon, Jean-Louis Heully, Martial Boggio-Pasqua
Publikováno v:
Molecules, Vol 22, Iss 10, p 1667 (2017)
Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)4]2+, trans
Externí odkaz:
https://doaj.org/article/74ee418aa9c24736899458fcdee3c780
Autor:
Celestino Angeli, Sonia Coriani, Fabrizio Santoro, Alessandro Ferretti, Javier Cerezo, Francisco J. Avila Ferrer
Publikováno v:
Avila Ferrer, F J, Angeli, C, Cerezo, J, Coriani, S, Ferretti, A & Santoro, F 2019, ' The intriguing case of the one-photon and two-photon absorption of a prototypical symmetric squaraine: comparison of TDDFT and wave-function methods ', ChemPhotoChem, vol. 3, no. 9, pp. 778-793 . https://doi.org/10.1002/cptc.201900121
We face the challenging description of the excited states responsible for one photon (OPA) and two photon (TPA) absorption in squaraine dyes, adopting both time‐dependent density functional theory and a large variety of post Hartree Fock methods, i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35d0bed5bef655f44889e4dbba2077f4
http://hdl.handle.net/11392/2415909
http://hdl.handle.net/11392/2415909