Explore the words cloud of the DYNAMO project. It provides you a very rough idea of what is the project "DYNAMO" about.
The following table provides information about the project.
Coordinator |
JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG
Organization address contact info |
Coordinator Country | Germany [DE] |
Total cost | 1˙501˙187 € |
EC max contribution | 1˙501˙187 € (100%) |
Programme |
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC)) |
Code Call | ERC-2014-CoG |
Funding Scheme | ERC-COG |
Starting year | 2015 |
Duration (year-month-day) | from 2015-06-01 to 2020-05-31 |
Take a look of project's partnership.
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1 | JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG | DE (WUERZBURG) | coordinator | 1˙501˙187.00 |
The goal of DYNAMO is to develop an efficient mixed quantum-classical methodology for the simulation of light-induced nonadiabatic processes in multichromophoric light-harvesting assemblies and to apply it to explore energy and charge transport dynamics in novel classes of light-harvesting systems. There is growing evidence that nonadiabatic relaxation processes play a fundamental role in determining the efficiency of the excitonic transfer or charge injection. In addition to the intramolecular nonradiative transitions through conical intersections, well known from photochemistry, the coupling between the chromophores in multichromophoric assemblies gives rise to novel intermolecular nonadiabatic relaxation channels through funnels between the delocalized excitonic and/or charge transfer states. In order to simulate coupled electron-nuclear dynamics in multichromophoric nanostructures we will develop and implement light-induced surface hopping methods and combine them with efficient electronic structure methods. For a unified description of excitonic and charge transfer states we will combine constrained density functional theory (CDFT) and linear response time-resolved density functional theory (TDDFT) within the configuration interaction framework. The direct link with the experiment will be provided through the simulation of time-resolved multidimensional spectra in the mixed quantum-classical framework. We will apply the new methodology to investigate energy and charge transport in nanostructures of self-assembled organic molecules (e.g. tubular J-aggregates), in low band-gap organic polymers (e.g. squaraines) and in hybrid plasmon-exciton architectures, where the photon capture and charge injection efficiency can be enhanced by the interaction with plasmonic fields. The ultimate goal is to reveal mechanisms of efficient energy and charge transfer using a first principles methodology, providing guidance for the design of efficient light-harvesting systems.
year | authors and title | journal | last update |
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2019 |
Nina Auerhammer, Alexander Schulz, Alexander Schmiedel, Marco Holzapfel, Joscha Hoche, Merle I. S. Röhr, Roland Mitric, Christoph Lambert Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate published pages: 9013-9025, ISSN: 1463-9076, DOI: 10.1039/c9cp00908f |
Physical Chemistry Chemical Physics 21/18 | 2020-02-04 |
2018 |
Joachim O. Lindner, Merle I. S. Röhr, Roland Mitrić Multistate metadynamics for automatic exploration of conical intersections published pages: , ISSN: 2469-9926, DOI: 10.1103/PhysRevA.97.052502 |
Physical Review A 97/5 | 2020-02-04 |
2019 |
Anja Röder, Jens Petersen, Kevin Issler, Ingo Fischer, Roland Mitrić, Lionel Poisson Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations published pages: 10643-10662, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.9b06346 |
The Journal of Physical Chemistry A 123/50 | 2020-02-04 |
2020 |
Evgenii Titov, Alexander Humeniuk, Roland Mitrić Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections published pages: 110526, ISSN: 0301-0104, DOI: 10.1016/j.chemphys.2019.110526 |
Chemical Physics 528 | 2020-02-04 |
2019 |
Polina G. Lisinetskaya, Roland Mitrić Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations published pages: 7884-7889, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.9b03136 |
The Journal of Physical Chemistry Letters 10/24 | 2020-02-04 |
2019 |
Joscha Hoche, Alexander Schulz, Lysanne Monika Dietrich, Alexander Humeniuk, Matthias Stolte, David Schmidt, Tobias Brixner, Frank Würthner, Roland Mitric The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes published pages: 11013-11022, ISSN: 2041-6520, DOI: 10.1039/c9sc05012d |
Chemical Science 10/48 | 2020-02-04 |
2019 |
Joachim O. Lindner, Karina Sultangaleeva, Merle I. S. Röhr, Roland Mitrić metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics published pages: 3450-3460, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.9b00029 |
Journal of Chemical Theory and Computation 15/6 | 2020-02-04 |
2018 |
Evgenii Titov, Alexander Humeniuk, Roland Mitrić Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study published pages: 25995-26007, ISSN: 1463-9076, DOI: 10.1039/c8cp05240a |
Physical Chemistry Chemical Physics 20/40 | 2020-02-04 |
2017 |
Alexander Humeniuk, Roland Mitrić DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B) published pages: 174-202, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2017.08.012 |
Computer Physics Communications 221 | 2019-05-30 |
2017 |
Matthias Wohlgemuth, Mitsuhiko Miyazaki, Kohei Tsukada, Martin Weiler, Otto Dopfer, Masaaki Fujii, Roland Mitrić Deciphering environment effects in peptide bond solvation dynamics by experiment and theory published pages: 22564-22572, ISSN: 1463-9076, DOI: 10.1039/c7cp03992a |
Physical Chemistry Chemical Physics 19/33 | 2019-05-30 |
2017 |
A. Röder, A. Humeniuk, J. Giegerich, I. Fischer, L. Poisson, R. Mitrić Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical published pages: 12365-12374, ISSN: 1463-9076, DOI: 10.1039/c7cp01437f |
Physical Chemistry Chemical Physics 19/19 | 2019-05-31 |
2017 |
Jens Petersen, Joachim O. Lindner, Roland Mitrić Ultrafast Photodynamics of Glucose published pages: 19-27, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b08602 |
The Journal of Physical Chemistry B 122/1 | 2019-05-30 |
2016 |
Merle I. S. Röhr, Polina G. Lisinetskaya, Roland Mitric Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates published pages: 4465-4472, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.6b04243 |
The Journal of Physical Chemistry A 120/26 | 2019-05-30 |
2016 |
Polina G. Lisinetskaya, Merle I. S. Röhr, Roland Mitrić First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures published pages: , ISSN: 0946-2171, DOI: 10.1007/s00340-016-6436-6 |
Applied Physics B 122/6 | 2019-05-30 |
2016 |
Alexander Humeniuk, Roland Mitrić Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states published pages: 234108, ISSN: 0021-9606, DOI: 10.1063/1.4954189 |
The Journal of Chemical Physics 144/23 | 2019-05-30 |
2016 |
Polina G. Lisinetskaya, Christian Braun, Sebastian Proch, Young Dok Kim, Gerd Ganteför, Roland Mitrić Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au 3 − [H 2 O] n (n = 0–2) published pages: 6411-6419, ISSN: 1463-9076, DOI: 10.1039/C5CP04297F |
Phys. Chem. Chem. Phys. 18/9 | 2019-05-30 |
2015 |
Alexander Humeniuk, Roland Mitrić Long-range correction for tight-binding TD-DFT published pages: 134120, ISSN: 0021-9606, DOI: 10.1063/1.4931179 |
The Journal of Chemical Physics 143/13 | 2019-05-30 |
2015 |
Christoph Lambert, Federico Koch, Sebastian F. Völker, Alexander Schmiedel, Marco Holzapfel, Alexander Humeniuk, Merle I. S. Röhr, Roland Mitric, Tobias Brixner Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back published pages: 7851-7861, ISSN: 0002-7863, DOI: 10.1021/jacs.5b03644 |
Journal of the American Chemical Society 137/24 | 2019-05-30 |
2016 |
Matthias Wohlgemuth, Roland Mitrić Photochemical Chiral Symmetry Breaking in Alanine published pages: , ISSN: 1089-5639, DOI: 10.1021/acs.jpca.6b07611 |
The Journal of Physical Chemistry A | 2019-05-30 |
2015 |
Polina G. Lisinetskaya, Roland Mitrić Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters published pages: , ISSN: 1098-0121, DOI: 10.1103/PhysRevB.91.125436 |
Physical Review B 91/12 | 2019-05-30 |
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