Zobrazeno 1 - 10
of 40
pro vyhledávání: '"P. O. J. Scherer"'
Autor:
M. Tachiya, P. O. J. Scherer
Publikováno v:
The Journal of Chemical Physics. 118:4149-4156
The relevant parameters for photoinduced electron transfer in solutions of 9-cyanoanthracene in N,N′ dimethylaniline solvent are investigated. Using a combined molecular-dynamics–quantum-mechanics approach we calculate the dependence of the trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3db3aaccf8cd59a6252c829fa1dcfa67
https://doi.org/10.1063/1.1541617
https://doi.org/10.1063/1.1541617
Autor:
Sighart F. Fischer, P. O. J. Scherer
Publikováno v:
Journal of Photochemistry and Photobiology A: Chemistry. 145:71-77
Transoctatetraene is studied as a model compound by means of ab initio (GAMESS) calculations to study the vibronic coupling between the lowest excited Ag state and the dipolar allowed second excited Bu state. It is found that the evaluated couplings
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb5a5872b3c84ecf56ff02a9adbd200e
https://doi.org/10.1016/s1010-6030(01)00571-8
https://doi.org/10.1016/s1010-6030(01)00571-8
Autor:
P. O. J. Scherer
Publikováno v:
Physical Chemistry Chemical Physics. 3:5099-5103
A polarizable model for weakly polar larger solvent molecules is presented. The response of a solvent molecule to the inhomogeneous local electric field is calculated quantum chemically. A linear response functional which describes the changes in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0602e7349909ac3f055fe79220814e5c
https://doi.org/10.1039/b105818p
https://doi.org/10.1039/b105818p
Autor:
P. O. J. Scherer
Publikováno v:
The Journal of Physical Chemistry A. 104:6301-6307
A microscopic model for the ultrafast photoinduced electron-transfer process in solutions of oxazine-1 in N,N-dimethylaniline (DMA) is presented. Translational and rotational motions of the solvent molecules are treated classically by molecular dynam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7094e4bfda2accb5a4a878a2c2acc439
https://doi.org/10.1021/jp0006983
https://doi.org/10.1021/jp0006983
Autor:
P. O. J. Scherer, Sighart F. Fischer
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 54:1191-1199
The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers BL, and BM and the two ph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61d4d34474c91d36144725889ba61f5f
https://doi.org/10.1016/s1386-1425(98)00069-9
https://doi.org/10.1016/s1386-1425(98)00069-9
Autor:
Sighart F. Fischer, P. O. J. Scherer
Publikováno v:
European Biophysics Journal. 26:477-483
A new mechanism for the primary photoinduced charge separation in photosynthesis is proposed. It involves as a real intermediate between the excited special pair state P* and the primary charge separated state P+ HL– a trip-trip-singlet BT BLT, whi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0ff7d059cd01a58c8450a4f8bf83eea
https://doi.org/10.1007/s002490050102
https://doi.org/10.1007/s002490050102
Publikováno v:
Optics Communications. 143:261-264
The triphenyl methane dye Malachite Green was studied in solution by a ultrafast fluorescence upconversion technique. A non-exponential decay was found following electronic excitation of the S(1) state. A novel contribution to the fast component was
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::849a6990beea172554ad55ab90dad740
https://doi.org/10.1016/s0030-4018(97)00311-8
https://doi.org/10.1016/s0030-4018(97)00311-8
Publikováno v:
Chemical Physics. 197:333-341
Extensive quantum calculations of the INDO/S type are performed for the prosthetic groups of the reaction center of Rps. viridis including neighboring residues. The effect of the electrostatic field of the whole reaction center on the location of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04753ca615b36d575347a4264edfff72
https://doi.org/10.1016/0301-0104(95)00149-i
https://doi.org/10.1016/0301-0104(95)00149-i
Autor:
P. O. J. Scherer
Publikováno v:
The Journal of Physical Chemistry A. 107:8327-8329
Intramolecular reorganization is investigated for the transition DMA → DMA + of the electron donor N,N-dimethylaniline. Optimized geometries and normal modes are calculated quantum chemically for DMA and DMA + . Partial reorganization energies of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c179e3a0d760248652191bd0eef2198
https://doi.org/10.1021/jp027855d
https://doi.org/10.1021/jp027855d
Publikováno v:
The Journal of Physical Chemistry. 98:3424-3431
A many-mode model for electron transfer is developed. The electron transfer is coupled to the classical solvent dynamics and to a molecular subsystem, consisting of many internal modes which form a dense manifold of states for electron transfer in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::484c19408de93561021291ee8947525c
https://doi.org/10.1021/j100064a025
https://doi.org/10.1021/j100064a025