Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Matthias Ruckenbauer"'
Publikováno v:
The Journal of chemical physics. 149(17)
In this paper, we report on first applications of the Two-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (2L-GMCTDH) method to nonadiabatic dynamics. Simulations of ultrafast, coherent charge transfer dynamics are performed for a two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f7767f35ded0da66f474dfbbb08b405
https://pubmed.ncbi.nlm.nih.gov/30409018
https://pubmed.ncbi.nlm.nih.gov/30409018
Autor:
Tamás Rozgonyi, Arthur Zhao, Péter Sándor, Philipp Marquetand, Matthias Ruckenbauer, Vincent Tagliamonti, Thomas Weinacht
Publikováno v:
ResearcherID
We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules reveal competition between different ionization continua (cationic states) which depends strong
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0c623121c8e3822800ef9ad807a58af
http://arxiv.org/abs/1611.09142
http://arxiv.org/abs/1611.09142
Autor:
Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Bernhard Sellner, Mario Vazdar, Ivana Antol, Mirjana Eckert-Maksić, Hans Lischka
Publikováno v:
Handbook of Computational Chemistry ISBN: 9789400761698
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cabf04fe92c025302325932bd617cc7
https://doi.org/10.1007/978-94-007-6169-8_33-2
https://doi.org/10.1007/978-94-007-6169-8_33-2
Publikováno v:
Collection of Czechoslovak Chemical Communications. 76:631-643
On-the-fly surface hopping nonadiabatic photodynamical simulations using hybrid quantum mechanical/molecular mechanical approach of 4-aminopyrimidine were performed to model the relaxation mechanism of adenine within DNA double strand. The surroundin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d7a94c337f7b1814ac40d124e0733d9
https://doi.org/10.1135/cccc2011046
https://doi.org/10.1135/cccc2011046
Publikováno v:
The Journal of Chemical Physics. 149:174101
We report on first applications of the Two-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (2L-GMCTDH) method [Romer et al., J. Chem. Phys. 138, 064106 (2013)] for high-dimensional quantum propagation using variational Gaussian basis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::295e066af28bd95b7c9121e7d8d1b08f
https://doi.org/10.1063/1.5053414
https://doi.org/10.1063/1.5053414
Publikováno v:
The Journal of Physical Chemistry A. 114:6757-6765
A new implementation of nonadiabatic excited-state dynamics using hybrid methods is presented. The current approach is aimed at the simulation of photoexcited molecules in solution. The chromophore is treated at the ab initio level, and its interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebb4b0db8167cff381ff21e8d5979db7
https://doi.org/10.1021/jp103101t
https://doi.org/10.1021/jp103101t
Ground- and excited-state UV photoelectron spectra of thiouracils (2-thiouracil, 4-thiouracil and 2,4-dithiouracil) have been simulated using multireference configuration interaction calculations and Dyson norms as measure for the photoionization int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08c2dd0745affff0a7d77f6c5fb4c351
Autor:
Gerhard Zifferer, Doris Vogtenhuber, Raimund Podloucky, Matthias Ruckenbauer, Andreas Kornherr
Publikováno v:
The Journal of Chemical Physics. 121:3722-3726
We present a model combining ab initio concepts and molecular dynamics simulations for a more realistic treatment of complex adsorption processes. The energy, distance, and orientation of water molecules adsorbed on stoichiometric and reduced rutile
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d5619e441d8c50f1dcba818b2f2e8d6
https://doi.org/10.1063/1.1772752
https://doi.org/10.1063/1.1772752
Autor:
Jiri Pittner, Hans Lischka, Maurizio Persico, Felix Plasser, Matthias Ruckenbauer, Mario Barbatti, Giovanni Granucci
The Newton-X program is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X to be easily linked to any quantum-chemistry package that can provide excited-state ene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46f0c8f7d265a0c228e9c72acc178345
http://hdl.handle.net/11568/342067
http://hdl.handle.net/11568/342067
Autor:
Thomas Müller, Mario Barbatti, Tomáš Zelený, Pavel Hobza, Dana Nachtigallová, Hans Lischka, Matthias Ruckenbauer
Publikováno v:
Journal of the American Chemical Society. 132:8261-8263
Nonadiabatic photodynamical simulations of 4-aminopyrimidine (4-APy) used as a model for adenine were performed by embedding it between two stacking methyl-guanine (mGua) molecules to determine the effect of spatial restrictions on the ultrafast phot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1f1e435cb5e57a3ce6894924d12bdab
https://doi.org/10.1021/ja1029705
https://doi.org/10.1021/ja1029705