Energy and charge transfer nonadiabatic dynamics in light-harvesting molecules and nanostructures

Informazioni relative al progetto

DYNAMO

ID dell’accordo di sovvenzione: 646737

DOI 10.3030/646737

Progetto chiuso

Data della firma CE 5 Maggio 2015

Data di avvio 1 Giugno 2015

Data di completamento 31 Maggio 2020

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale € 1 501 187,50

Contributo UE € 1 501 187,50

Coordinato da

JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG
Germany

Pubblicazioni

Peer reviewed articles (25)

Ultrafast Photodynamics of Glucose

Autori: Jens Petersen, Joachim O. Lindner, Roland Mitrić
Pubblicato in: The Journal of Physical Chemistry B, Numero 122/1, 2017, Pagina/e 19-27, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.7b08602

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer

Autori: Joscha Hoche, Hans-Christian Schmitt, Alexander Humeniuk, Ingo Fischer, Roland Mitrić, Merle I. S. Röhr
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/36, 2017, Pagina/e 25002-25015, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c7cp03990e

Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical

Autori: A. Röder, A. Humeniuk, J. Giegerich, I. Fischer, L. Poisson, R. Mitrić
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/19, 2017, Pagina/e 12365-12374, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c7cp01437f

Deciphering environment effects in peptide bond solvation dynamics by experiment and theory

Autori: Matthias Wohlgemuth, Mitsuhiko Miyazaki, Kohei Tsukada, Martin Weiler, Otto Dopfer, Masaaki Fujii, Roland Mitrić
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/33, 2017, Pagina/e 22564-22572, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c7cp03992a

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

Autori: Alexander Humeniuk, Roland Mitrić
Pubblicato in: Computer Physics Communications, Numero 221, 2017, Pagina/e 174-202, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2017.08.012

Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers

Autori: Merle I. S. Röhr, Henning Marciniak, Joscha Hoche, Maximilian H. Schreck, Harald Ceymann, Roland Mitric, Christoph Lambert
Pubblicato in: The Journal of Physical Chemistry C, Numero 122/15, 2018, Pagina/e 8082-8093, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.8b00847

Long-range correction for tight-binding TD-DFT

Autori: Alexander Humeniuk, Roland Mitrić
Pubblicato in: The Journal of Chemical Physics, Numero 143/13, 2015, Pagina/e 134120, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.4931179

Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters

Autori: Polina G. Lisinetskaya, Roland Mitrić
Pubblicato in: Physical Review B, Numero 91/12, 2015, ISSN 1098-0121
Editore: American Physical Society
DOI: 10.1103/PhysRevB.91.125436

Photochemical Chiral Symmetry Breaking in Alanine

Autori: Matthias Wohlgemuth, Roland Mitrić
Pubblicato in: The Journal of Physical Chemistry A, 2016, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.6b07611

First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures

Autori: Polina G. Lisinetskaya, Merle I. S. Röhr, Roland Mitrić
Pubblicato in: Applied Physics B, Numero 122/6, 2016, ISSN 0946-2171
Editore: Springer Verlag
DOI: 10.1007/s00340-016-6436-6

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

Autori: Alexander Humeniuk, Roland Mitrić
Pubblicato in: The Journal of Chemical Physics, Numero 144/23, 2016, Pagina/e 234108, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.4954189

Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates

Autori: Merle I. S. Röhr, Polina G. Lisinetskaya, Roland Mitric
Pubblicato in: The Journal of Physical Chemistry A, Numero 120/26, 2016, Pagina/e 4465-4472, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.6b04243

Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au 3 − [H 2 O] n (n = 0–2)

Autori: Polina G. Lisinetskaya, Christian Braun, Sebastian Proch, Young Dok Kim, Gerd Ganteför, Roland Mitrić
Pubblicato in: Phys. Chem. Chem. Phys., Numero 18/9, 2016, Pagina/e 6411-6419, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C5CP04297F

Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back

Autori: Christoph Lambert, Federico Koch, Sebastian F. Völker, Alexander Schmiedel, Marco Holzapfel, Alexander Humeniuk, Merle I. S. Röhr, Roland Mitric, Tobias Brixner
Pubblicato in: Journal of the American Chemical Society, Numero 137/24, 2015, Pagina/e 7851-7861, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.5b03644

Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections

Autori: Evgenii Titov, Alexander Humeniuk, Roland Mitrić
Pubblicato in: Chemical Physics, Numero 528, 2020, Pagina/e 110526, ISSN 0301-0104
Editore: Elsevier BV
DOI: 10.1016/j.chemphys.2019.110526

The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes

Autori: Joscha Hoche, Alexander Schulz, Lysanne Monika Dietrich, Alexander Humeniuk, Matthias Stolte, David Schmidt, Tobias Brixner, Frank Würthner, Roland Mitric
Pubblicato in: Chemical Science, Numero 10/48, 2019, Pagina/e 11013-11022, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/c9sc05012d

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations

Autori: Anja Röder, Jens Petersen, Kevin Issler, Ingo Fischer, Roland Mitrić, Lionel Poisson
Pubblicato in: The Journal of Physical Chemistry A, Numero 123/50, 2019, Pagina/e 10643-10662, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.9b06346

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

Autori: Polina G. Lisinetskaya, Roland Mitrić
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 10/24, 2019, Pagina/e 7884-7889, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b03136

metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics

Autori: Joachim O. Lindner, Karina Sultangaleeva, Merle I. S. Röhr, Roland Mitrić
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/6, 2019, Pagina/e 3450-3460, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00029

Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate

Autori: Nina Auerhammer, Alexander Schulz, Alexander Schmiedel, Marco Holzapfel, Joscha Hoche, Merle I. S. Röhr, Roland Mitric, Christoph Lambert
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/18, 2019, Pagina/e 9013-9025, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp00908f

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Autori: Evgenii Titov, Alexander Humeniuk, Roland Mitrić
Pubblicato in: Physical Chemistry Chemical Physics, Numero 20/40, 2018, Pagina/e 25995-26007, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp05240a

Multistate metadynamics for automatic exploration of conical intersections

Autori: Joachim O. Lindner, Merle I. S. Röhr, Roland Mitrić
Pubblicato in: Physical Review A, Numero 97/5, 2018, ISSN 2469-9926
Editore: American Physical Society
DOI: 10.1103/PhysRevA.97.052502

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

Autori: Alexander Humeniuk, Margarita Bužančić, Joscha Hoche, Javier Cerezo, Roland Mitrić, Fabrizio Santoro, Vlasta Bonačić-Koutecký
Pubblicato in: The Journal of Chemical Physics, Numero 152/5, 2020, Pagina/e 054107, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5143212

Tetraiododiborane(4) (B 2 I 4 ) is a Polymer Based on sp 3 Boron in the Solid State

Autori: Jonas H. Muessig, Polina Lisinetskaya, Rian D. Dewhurst, Rüdiger Bertermann, Melanie Thaler, Roland Mitrić, Holger Braunschweig
Pubblicato in: Angewandte Chemie International Edition, Numero 59/14, 2020, Pagina/e 5531-5535, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201913590

Dibortetraiodid (B 2 I 4 ) ist im Festkörper ein Polymer aus sp 3 ‐hybridisiertem Bor

Autori: Jonas H. Muessig, Polina Lisinetskaya, Rian D. Dewhurst, Rüdiger Bertermann, Melanie Thaler, Roland Mitrić, Holger Braunschweig
Pubblicato in: Angewandte Chemie, Numero 132/14, 2020, Pagina/e 5574-5579, ISSN 0044-8249
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/ange.201913590