Charge Carrier Transport in Soft Matter: From Fundamentals to High-Performance Materials

Información del proyecto

SOFTCHARGE

Identificador del acuerdo de subvención: 682539

DOI

10.3030/682539

Proyecto cerrado

Fecha de la firma de la CE 25 Mayo 2016

Fecha de inicio 1 Octubre 2016

Fecha de finalización 31 Marzo 2022

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 989 988,00

Aportación de la UE

€ 1 989 988,00

Coordinado por

UNIVERSITY COLLEGE LONDON
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Book chapters (1)

From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application

Autores: Samuele Giannini, Antoine Carof, Matthew Ellis, Orestis George Ziogos, Jochen Blumberger
Publicado en: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 2021
Editor: Royal Society of Chemistry
DOI: 10.1039/9781839164668-00172

Peer reviewed articles (22)

Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

Autores: Orestis George Ziogos; Jochen Blumberger
Publicado en: Journal of Chemical Physics, Edición 1, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0076555

Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics

Autores: Samuele Giannini, Jochen Blumberger
Publicado en: Accounts of Chemical Research, 2022, ISSN 0001-4842
Editor: American Chemical Society
DOI: 10.1021/acs.accounts.1c00675

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Autores: Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof, Jochen Blumberger
Publicado en: Nature Communications, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-30308-5

Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation

Autores: Samuele Giannini, Antoine Carof, Jochen Blumberger
Publicado en: The Journal of Physical Chemistry Letters, 2018, Página(s) 3116-3123, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.8b01112

Detailed balance, internal consistency, and energy conservation in fragment orbital- based surface hopping

Autores: Blumberger, J.; Carof, A.; Giannini, S.
Publicado en: Journal of Chemical Physics , 147 , Article 214113. (2017), Edición 1, 2017, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5003820

Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C 60

Autores: Hui Yang, Fruzsina Gajdos, Jochen Blumberger
Publicado en: The Journal of Physical Chemistry C, Edición 121/14, 2017, Página(s) 7689-7696, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.7b00618

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC

Autores: Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, Guido F. von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger
Publicado en: Journal of the American Chemical Society, Edición 139/48, 2017, Página(s) 17237-17240, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.7b08831

Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au–S Bonds

Autores: Zdenek Futera, Jochen Blumberger
Publicado en: Journal of Chemical Theory and Computation, Edición 15/1, 2018, Página(s) 613-624, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00992

Electron transfer and transport through multi-heme proteins: recent progress and future directions

Autores: Jochen Blumberger
Publicado en: Current Opinion in Chemical Biology, Edición 47, 2018, Página(s) 24-31, ISSN 1367-5931
Editor: Elsevier BV
DOI: 10.1016/j.cbpa.2018.06.021

Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach

Autores: Zdenek Futera, Jochen Blumberger
Publicado en: The Journal of Physical Chemistry C, Edición 121/36, 2017, Página(s) 19677-19689, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.7b06566

Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

Autores: Soumya Ghosh, Samuele Giannini, Kevin Lively, Jochen Blumberger
Publicado en: Faraday Discussions, 2019, ISSN 1359-6640
Editor: Royal Society of Chemistry
DOI: 10.1039/c9fd00046a

Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF

Autores: Xiuyun Jiang, Bastian Burger, Fruzsina Gajdos, C. Bortolotti, Zdenek Futera, Marian Breuer, Jochen Blumberger
Publicado en: Proceedings of the National Academy of Sciences, Edición 116/9, 2019, Página(s) 3425-3430, ISSN 0027-8424
Editor: National Academy of Sciences
DOI: 10.1073/pnas.1818003116

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Autores: Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, Soumya Ghosh, Jochen Blumberger
Publicado en: Nature Communications, Edición 10/1, 2019, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-019-11775-9

Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach

Autores: Orestis George Ziogos, Samuele Giannini, Matthew Ellis, Jochen Blumberger
Publicado en: Journal of Materials Chemistry C, Edición 8/3, 2020, Página(s) 1054-1064, ISSN 2050-7534
Editor: Royal Society of Chemistry
DOI: 10.1039/c9tc05270d

How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

Autores: Antoine Carof, Samuele Giannini, Jochen Blumberger
Publicado en: Physical Chemistry Chemical Physics, Edición 21/48, 2019, Página(s) 26368-26386, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c9cp04770k

HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations

Autores: Orestis George Ziogos; Adam Kubas; Zdenek Futera; Weiwei Xie; Marcus Elstner; Jochen Blumberger
Publicado en: Journal of Chemical Physics, Edición 1, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0076010

Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme

Autores: J. H. van Wonderen, K. Adamczyk, X. Wu, X. Jiang, S. E. H., Piper, C. R. Hall, M. J. Edwards, T. A. Clarke, H. Zhang, L. J. C. Jeuken, I. Sazanovich, M. Towrie, J. Blumberger, S. R. Meech, J. N. Butt,
Publicado en: Proceedings of the National Academy of Sciences USA, 2021, ISSN 1091-6490
Editor: National Academy of Sciences USA
DOI: 10.1073/pnas.2107939118

Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications

Autores: Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Publicado en: The Journal of Chemical Physics, Edición 153/4, 2020, Página(s) 044702, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0010164

Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins

Autores: Zdenek Futera, Ichiro Ide, Ben Kayser, Kavita Garg, Xiuyun Jiang, Jessica H. van Wonderen, Julea N. Butt, Hisao Ishii, Israel Pecht, Mordechai Sheves, David Cahen, Jochen Blumberger
Publicado en: The Journal of Physical Chemistry Letters, Edición 11/22, 2020, Página(s) 9766-9774, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02686

Mechanoelectric Response of Single-Crystal Rubrene from Ab Initio Molecular Dynamics.

Autores: Jan Elsner; Samuele Giannini; Jochen Blumberger
Publicado en: The Journal of Physical Chemistry Letters, Edición 1, 2021, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01385

Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals

Autores: Samuele Giannini, Orestis George Ziogos, Antoine Carof, Matthew Ellis, Jochen Blumberger
Publicado en: Advanced Theory and Simulations, Edición 3/9, 2020, Página(s) 2000093, ISSN 2513-0390
Editor: Wiley
DOI: 10.1002/adts.202000093

Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor.

Autores: Matthew Ellis; Hui Yang; Samuele Giannini; Orestis George Ziogos; Jochen Blumberger
Publicado en: Advanced Materials, Edición 1, 2021, ISSN 1521-4095
Editor: Wiley
DOI: 10.1002/adma.202104852