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

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Publications

Ultrafast Photodynamics of Glucose

Author(s): Jens Petersen, Joachim O. Lindner, Roland Mitrić
Published in: The Journal of Physical Chemistry B, Issue 122/1, 2017, Page(s) 19-27, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.7b08602

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

Author(s): Joscha Hoche, Hans-Christian Schmitt, Alexander Humeniuk, Ingo Fischer, Roland Mitrić, Merle I. S. Röhr
Published in: Physical Chemistry Chemical Physics, Issue 19/36, 2017, Page(s) 25002-25015, ISSN 1463-9076
DOI: 10.1039/c7cp03990e

Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical

Author(s): A. Röder, A. Humeniuk, J. Giegerich, I. Fischer, L. Poisson, R. Mitrić
Published in: Physical Chemistry Chemical Physics, Issue 19/19, 2017, Page(s) 12365-12374, ISSN 1463-9076
DOI: 10.1039/c7cp01437f

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

Author(s): Matthias Wohlgemuth, Mitsuhiko Miyazaki, Kohei Tsukada, Martin Weiler, Otto Dopfer, Masaaki Fujii, Roland Mitrić
Published in: Physical Chemistry Chemical Physics, Issue 19/33, 2017, Page(s) 22564-22572, ISSN 1463-9076
DOI: 10.1039/c7cp03992a

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

Author(s): Alexander Humeniuk, Roland Mitrić
Published in: Computer Physics Communications, Issue 221, 2017, Page(s) 174-202, ISSN 0010-4655
DOI: 10.1016/j.cpc.2017.08.012

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

Author(s): Merle I. S. Röhr, Henning Marciniak, Joscha Hoche, Maximilian H. Schreck, Harald Ceymann, Roland Mitric, Christoph Lambert
Published in: The Journal of Physical Chemistry C, Issue 122/15, 2018, Page(s) 8082-8093, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b00847

Long-range correction for tight-binding TD-DFT

Author(s): Alexander Humeniuk, Roland Mitrić
Published in: The Journal of Chemical Physics, Issue 143/13, 2015, Page(s) 134120, ISSN 0021-9606
DOI: 10.1063/1.4931179

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

Author(s): Polina G. Lisinetskaya, Roland Mitrić
Published in: Physical Review B, Issue 91/12, 2015, ISSN 1098-0121
DOI: 10.1103/PhysRevB.91.125436

Photochemical Chiral Symmetry Breaking in Alanine

Author(s): Matthias Wohlgemuth, Roland Mitrić
Published in: The Journal of Physical Chemistry A, 2016, ISSN 1089-5639
DOI: 10.1021/acs.jpca.6b07611

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

Author(s): Polina G. Lisinetskaya, Merle I. S. Röhr, Roland Mitrić
Published in: Applied Physics B, Issue 122/6, 2016, ISSN 0946-2171
DOI: 10.1007/s00340-016-6436-6

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

Author(s): Alexander Humeniuk, Roland Mitrić
Published in: The Journal of Chemical Physics, Issue 144/23, 2016, Page(s) 234108, ISSN 0021-9606
DOI: 10.1063/1.4954189

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

Author(s): Merle I. S. Röhr, Polina G. Lisinetskaya, Roland Mitric
Published in: The Journal of Physical Chemistry A, Issue 120/26, 2016, Page(s) 4465-4472, ISSN 1089-5639
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)

Author(s): Polina G. Lisinetskaya, Christian Braun, Sebastian Proch, Young Dok Kim, Gerd Ganteför, Roland Mitrić
Published in: Phys. Chem. Chem. Phys., Issue 18/9, 2016, Page(s) 6411-6419, ISSN 1463-9076
DOI: 10.1039/C5CP04297F

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

Author(s): Christoph Lambert, Federico Koch, Sebastian F. Völker, Alexander Schmiedel, Marco Holzapfel, Alexander Humeniuk, Merle I. S. Röhr, Roland Mitric, Tobias Brixner
Published in: Journal of the American Chemical Society, Issue 137/24, 2015, Page(s) 7851-7861, ISSN 0002-7863
DOI: 10.1021/jacs.5b03644

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

Author(s): Evgenii Titov, Alexander Humeniuk, Roland Mitrić
Published in: Chemical Physics, Issue 528, 2020, Page(s) 110526, ISSN 0301-0104
DOI: 10.1016/j.chemphys.2019.110526

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

Author(s): Joscha Hoche, Alexander Schulz, Lysanne Monika Dietrich, Alexander Humeniuk, Matthias Stolte, David Schmidt, Tobias Brixner, Frank Würthner, Roland Mitric
Published in: Chemical Science, Issue 10/48, 2019, Page(s) 11013-11022, ISSN 2041-6520
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

Author(s): Anja Röder, Jens Petersen, Kevin Issler, Ingo Fischer, Roland Mitrić, Lionel Poisson
Published in: The Journal of Physical Chemistry A, Issue 123/50, 2019, Page(s) 10643-10662, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b06346

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

Author(s): Polina G. Lisinetskaya, Roland Mitrić
Published in: The Journal of Physical Chemistry Letters, Issue 10/24, 2019, Page(s) 7884-7889, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.9b03136

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

Author(s): Joachim O. Lindner, Karina Sultangaleeva, Merle I. S. Röhr, Roland Mitrić
Published in: Journal of Chemical Theory and Computation, Issue 15/6, 2019, Page(s) 3450-3460, ISSN 1549-9618
DOI: 10.1021/acs.jctc.9b00029

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

Author(s): Nina Auerhammer, Alexander Schulz, Alexander Schmiedel, Marco Holzapfel, Joscha Hoche, Merle I. S. Röhr, Roland Mitric, Christoph Lambert
Published in: Physical Chemistry Chemical Physics, Issue 21/18, 2019, Page(s) 9013-9025, ISSN 1463-9076
DOI: 10.1039/c9cp00908f

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

Author(s): Evgenii Titov, Alexander Humeniuk, Roland Mitrić
Published in: Physical Chemistry Chemical Physics, Issue 20/40, 2018, Page(s) 25995-26007, ISSN 1463-9076
DOI: 10.1039/c8cp05240a

Multistate metadynamics for automatic exploration of conical intersections

Author(s): Joachim O. Lindner, Merle I. S. Röhr, Roland Mitrić
Published in: Physical Review A, Issue 97/5, 2018, ISSN 2469-9926
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

Author(s): Alexander Humeniuk, Margarita Bužančić, Joscha Hoche, Javier Cerezo, Roland Mitrić, Fabrizio Santoro, Vlasta Bonačić-Koutecký
Published in: The Journal of Chemical Physics, Issue 152/5, 2020, Page(s) 054107, ISSN 0021-9606
DOI: 10.1063/1.5143212

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


Published in: ISSN 1433-7851
DOI: 10.1002/anie.201913590