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DYNAMO SIGNED

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

Total Cost €

0

EC-Contrib. €

0

Partnership

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 DYNAMO project word cloud

Explore the words cloud of the DYNAMO project. It provides you a very rough idea of what is the project "DYNAMO" about.

mechanisms    exciton    reveal    experiment    description    hybrid    conical    coupled    efficiency    injection    configuration    linear    surface    intersections    excitonic    channels    quantum    organic    ultimate    time    delocalized    dynamo    transfer    methodology    multidimensional    guidance    funnels    multichromophoric    direct    first    relaxation    transport    gives    efficient    theory    plasmon    mixed    fundamental    intermolecular    nonradiative    assemblies    molecules    charge    squaraines    capture    nanostructures    energy    constrained    light    classes    photon    play    aggregates    simulate    explore    photochemistry    simulation    gap    plasmonic    link    combine    self    dynamics    enhanced    cdft    tubular    intramolecular    electronic    coupling    hopping    nuclear    framework    density    resolved    spectra    functional    tddft    transitions    assembled    architectures    structure    polymers    interaction    principles    harvesting    chromophores    nonadiabatic    electron    unified    band   

Project "DYNAMO" data sheet

The following table provides information about the project.

Coordinator
JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG 

Organization address
address: SANDERRING 2
city: WUERZBURG
postcode: 97070
website: http://www.uni-wuerzburg.de

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 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

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    JULIUS-MAXIMILIANS-UNIVERSITAT WURZBURG DE (WUERZBURG) coordinator 1˙501˙187.00

Map

 Project objective

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.

 Publications

year authors and title journal last update
List of publications.
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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