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1.
Nonadiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers.
J Phys Chem A
; 114(29): 7661-70, 2010 Jul 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-20597491
2.
Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes.
J Phys Chem A
; 113(15): 3427-30, 2009 Apr 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-19317436
3.
Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron.
J Phys Chem B
; 110(40): 20055-66, 2006 Oct 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-17020394
4.
Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).
J Chem Phys
; 125(19): 194509, 2006 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-17129125
5.
Projections of quantum observables onto classical degrees of freedom in mixed quantum-classical simulations: understanding linear response failure for the photoexcited hydrated electron.
Phys Rev Lett
; 97(13): 130403, 2006 Sep 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-17026014
6.
Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.
J Chem Phys
; 123(23): 234106, 2005 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-16392913
7.
The role of solvent structure in the absorption spectrum of solvated electrons: mixed quantum/classical simulations in tetrahydrofuran.
J Chem Phys
; 122(13): 134506, 2005 Apr 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-15847480
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