Zobrazeno 1 - 10
of 49
pro vyhledávání: '"Hans O. Karlsson"'
Autor:
Morgane Vacher, Alessio Valentini, Roland Lindh, Hans O. Karlsson, Ignacio Fernández Galván, Pooria Farahani, Luis Manuel Frutos
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (16), pp.3790-3794. ⟨10.1021/acs.jpclett.7b01668⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (16), pp.3790-3794. ⟨10.1021/acs.jpclett.7b01668⟩
International audience; Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon meth
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c0a9c63a1b0b42f68dec86b76df890b
https://pubmed.ncbi.nlm.nih.gov/28749694
https://pubmed.ncbi.nlm.nih.gov/28749694
Publikováno v:
Luminescence. 29:55-106
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6fe8553c2f1c2d9ff272c3ecf6a9712
https://doi.org/10.1002/bio.2699_3
https://doi.org/10.1002/bio.2699_3
Publikováno v:
Chemical Physics. 425:134-140
The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantum molecular dynamics simulations have been performed to study the prototype reaction Cl - + PH 2 Cl → ClPH 2 + Cl - , using one and two-dimensio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::416e57d1315696cf715f52d40ed76178
https://doi.org/10.1016/j.chemphys.2013.08.011
https://doi.org/10.1016/j.chemphys.2013.08.011
Publikováno v:
Open Physics, Vol 10, Iss 5, Pp 1038-1053 (2012)
The problem of proton-antiproton motion in the H-$\bar H$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This improved treatment of the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6589f9f6036d8d4e4a9f962ddc076dc8
https://doaj.org/article/f2c45d04bc2344358825a2f0a9f6e1cb
https://doaj.org/article/f2c45d04bc2344358825a2f0a9f6e1cb
Publikováno v:
Journal of Computational Science. 2:178-187
Global error control of the time-propagation for the Schrodinger equation with a time-dependent Hamiltonian
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a06d6b9fb5c0fe3ef890294ee3808188
https://doi.org/10.1016/j.jocs.2011.02.003
https://doi.org/10.1016/j.jocs.2011.02.003
Publikováno v:
Journal of Optimization Theory and Applications. 147:491-506
We consider an optimal control problem for the time-dependent Schrodinger equation modeling molecular dynamics. The dynamics can be steered by interactions with a tuned laser field. The problem of designing an optimal field can be posed as an optimal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e50b24801a7f4cfd94c292406d3194a
https://doi.org/10.1007/s10957-010-9735-9
https://doi.org/10.1007/s10957-010-9735-9
Publikováno v:
Chemical Physics Letters. 449:266-271
Large-amplitude revivals of molecular wavepackets in two coupled electronic states were obtained in quantum dynamical calculations. The revivals occurred in both bound and predissociative systems with a pattern analogous to that of wavepackets in sin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdb540e7feadb77d6813300199c996f4
https://doi.org/10.1016/j.cplett.2007.10.068
https://doi.org/10.1016/j.cplett.2007.10.068
Publikováno v:
e-Science
Swedish eScience Education (SeSE) is a national graduate school in eScience in Sweden. It comes from the collaboration between two major research initiatives in eScience and the school has turned out to be very successful. It has made it possible for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34c9a6ebec1b789d57874d684ce7ba0a
https://doi.org/10.1109/escience.2015.19
https://doi.org/10.1109/escience.2015.19
The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and dissociation prob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e89c9303fd3c176c56a9cd7638baa339
http://arxiv.org/abs/1504.04094
http://arxiv.org/abs/1504.04094
Autor:
Malin Kadi, Daniel Karlsson, Jan Davidsson, Ya-Jun Liu, Sten Lunell, Petter Persson, Hans O. Karlsson
Publikováno v:
The Journal of Chemical Physics. 120:6502-6509
Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::069cdb3edc325e3b1d1975e3420116e9
https://doi.org/10.1063/1.1667460
https://doi.org/10.1063/1.1667460