Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Lasse Spörkel"'
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Physical Chemistry Chemical Physics
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
instname
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Physical Chemistry Chemical Physics
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
We report quantum mechanical/molecular mechanical non-adiabatic molecular dynamics simulations on the electronically excited state of green fluorescent protein mutant S65T/H148D. We examine the driving force of the ultrafast (τ < 50 fs) excited-stat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eeeb1fb2c1c71f0de8d139a62e1147c2
http://hdl.handle.net/2072/440843
http://hdl.handle.net/2072/440843
Publikováno v:
Chemical Physics
Chemical Physics, Elsevier, 2018, 515, pp.521-534
HAL
Chemical Physics, 2018, 515, pp.521-534
Chemical Physics, Elsevier, 2018, 515, pp.521-534
HAL
Chemical Physics, 2018, 515, pp.521-534
Urocanic acid (UA) is a UV filter found in human skin, which has been linked to photoimmunosuppression and the formation of skin cancer. Its UV-light-induced photoisomerization and radiationless deactivation mechanisms have been addressed previously
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::324aa91e5e150cce898e5c98704da2e7
https://hal-amu.archives-ouvertes.fr/hal-01965450
https://hal-amu.archives-ouvertes.fr/hal-01965450
Publikováno v:
Journal of Physical Chemistry B
The Journal of Physical Chemistry. B
The Journal of Physical Chemistry. B
Photoswitching of simple photochromic molecules attracts substantial attention because of its possible role in future photon-driven molecular electronics. Here we model the full photoswitching cycle of a minimal photochromic Schiff base–salicyliden
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e1bbd4c1c3ada26d3f7e9ee69c47ea3
https://doi.org/10.1021/jp5095678
https://doi.org/10.1021/jp5095678
Publikováno v:
The Journal of Physical Chemistry A
Ground-state equilibrium kinetic isotope effects can be treated well in the framework of transition state theory, whereas excited-state nonequilibrium isotope effects are theoretically less explored. In this article we show for the first time that tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4aa4af75969455223d88a32eddb18104
https://doi.org/10.1021/jp4120749
https://doi.org/10.1021/jp4120749
Publikováno v:
The Journal of Physical Chemistry A. 117:4574-4583
We report a computational study on the photochemistry of the prototypical aromatic Schiff base salicylideneaniline in the gas phase using static electronic structure calculations (TDDFT, OM2/MRCI) and surface-hopping dynamics simulations (OM2/MRCI).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::412920285d05ff8f00ce8fa26250b18e
https://doi.org/10.1021/jp4028035
https://doi.org/10.1021/jp4028035
Autor:
Lasse Spörkel, Mirjam Scholten, Rainer Steiger, Walter Thiel, Xin Wu, Pavlo O. Dral, Wolfgang Weber, Axel Koslowski
Publikováno v:
Journal of Chemical Theory and Computation
ResearcherID
ResearcherID
Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core–va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa2814a2f07c1ed741d9b90ceb867abf
https://hdl.handle.net/11858/00-001M-0000-002A-0889-B11858/00-001M-0000-002A-088B-711858/00-001M-0000-002A-E2BD-3
https://hdl.handle.net/11858/00-001M-0000-002A-0889-B11858/00-001M-0000-002A-088B-711858/00-001M-0000-002A-E2BD-3
Publikováno v:
Journal of Chemical Theory and Computation
ResearcherID
ResearcherID
The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe8fe458e19a176e6868c4c2091db603
https://hdl.handle.net/11858/00-001M-0000-002A-0888-D11858/00-001M-0000-002A-E2B7-F11858/00-001M-0000-002A-0886-2
https://hdl.handle.net/11858/00-001M-0000-002A-0888-D11858/00-001M-0000-002A-E2B7-F11858/00-001M-0000-002A-0886-2
Autor:
Walter Thiel, Lasse Spörkel
Publikováno v:
The Journal of Chemical Physics
Trajectory surface hopping (TSH) simulations are often performed in combination with active-space multi-reference configuration interaction (MRCI) treatments. Technical problems may arise in such simulations if active and inactive orbitals strongly m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::070e17ad7c7d63bfeddc72b5a8f031d6
https://doi.org/10.1063/1.4948956
https://doi.org/10.1063/1.4948956