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

Informazioni relative al progetto

SOFTCHARGE

ID dell’accordo di sovvenzione: 682539

DOI

10.3030/682539

Progetto chiuso

Data della firma CE 25 Maggio 2016

Data di avvio 1 Ottobre 2016

Data di completamento 31 Marzo 2022

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 989 988,00

Contributo UE

€ 1 989 988,00

Coordinato da

UNIVERSITY COLLEGE LONDON
United Kingdom

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Book chapters (1)

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

Autori: Samuele Giannini, Antoine Carof, Matthew Ellis, Orestis George Ziogos, Jochen Blumberger
Pubblicato in: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 2021
Editore: 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

Autori: Orestis George Ziogos; Jochen Blumberger
Pubblicato in: Journal of Chemical Physics, Numero 1, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0076555

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

Autori: Samuele Giannini, Jochen Blumberger
Pubblicato in: Accounts of Chemical Research, 2022, ISSN 0001-4842
Editore: American Chemical Society
DOI: 10.1021/acs.accounts.1c00675

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Autori: Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof, Jochen Blumberger
Pubblicato in: Nature Communications, 2022, ISSN 2041-1723
Editore: 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

Autori: Samuele Giannini, Antoine Carof, Jochen Blumberger
Pubblicato in: The Journal of Physical Chemistry Letters, 2018, Pagina/e 3116-3123, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.8b01112

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

Autori: Blumberger, J.; Carof, A.; Giannini, S.
Pubblicato in: Journal of Chemical Physics , 147 , Article 214113. (2017), Numero 1, 2017, ISSN 0021-9606
Editore: 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

Autori: Hui Yang, Fruzsina Gajdos, Jochen Blumberger
Pubblicato in: The Journal of Physical Chemistry C, Numero 121/14, 2017, Pagina/e 7689-7696, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.7b00618

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC

Autori: Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, Guido F. von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger
Pubblicato in: Journal of the American Chemical Society, Numero 139/48, 2017, Pagina/e 17237-17240, ISSN 0002-7863
Editore: 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

Autori: Zdenek Futera, Jochen Blumberger
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/1, 2018, Pagina/e 613-624, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00992

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

Autori: Jochen Blumberger
Pubblicato in: Current Opinion in Chemical Biology, Numero 47, 2018, Pagina/e 24-31, ISSN 1367-5931
Editore: 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

Autori: Zdenek Futera, Jochen Blumberger
Pubblicato in: The Journal of Physical Chemistry C, Numero 121/36, 2017, Pagina/e 19677-19689, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.7b06566

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

Autori: Soumya Ghosh, Samuele Giannini, Kevin Lively, Jochen Blumberger
Pubblicato in: Faraday Discussions, 2019, ISSN 1359-6640
Editore: Royal Society of Chemistry
DOI: 10.1039/c9fd00046a

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

Autori: Xiuyun Jiang, Bastian Burger, Fruzsina Gajdos, C. Bortolotti, Zdenek Futera, Marian Breuer, Jochen Blumberger
Pubblicato in: Proceedings of the National Academy of Sciences, Numero 116/9, 2019, Pagina/e 3425-3430, ISSN 0027-8424
Editore: National Academy of Sciences
DOI: 10.1073/pnas.1818003116

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Autori: Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, Soumya Ghosh, Jochen Blumberger
Pubblicato in: Nature Communications, Numero 10/1, 2019, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-019-11775-9

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

Autori: Orestis George Ziogos, Samuele Giannini, Matthew Ellis, Jochen Blumberger
Pubblicato in: Journal of Materials Chemistry C, Numero 8/3, 2020, Pagina/e 1054-1064, ISSN 2050-7534
Editore: 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

Autori: Antoine Carof, Samuele Giannini, Jochen Blumberger
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/48, 2019, Pagina/e 26368-26386, ISSN 1463-9076
Editore: 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

Autori: Orestis George Ziogos; Adam Kubas; Zdenek Futera; Weiwei Xie; Marcus Elstner; Jochen Blumberger
Pubblicato in: Journal of Chemical Physics, Numero 1, 2021, ISSN 0021-9606
Editore: 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

Autori: 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,
Pubblicato in: Proceedings of the National Academy of Sciences USA, 2021, ISSN 1091-6490
Editore: National Academy of Sciences USA
DOI: 10.1073/pnas.2107939118

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

Autori: Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Pubblicato in: The Journal of Chemical Physics, Numero 153/4, 2020, Pagina/e 044702, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0010164

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

Autori: 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
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 11/22, 2020, Pagina/e 9766-9774, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02686

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

Autori: Jan Elsner; Samuele Giannini; Jochen Blumberger
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 1, 2021, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01385

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

Autori: Samuele Giannini, Orestis George Ziogos, Antoine Carof, Matthew Ellis, Jochen Blumberger
Pubblicato in: Advanced Theory and Simulations, Numero 3/9, 2020, Pagina/e 2000093, ISSN 2513-0390
Editore: Wiley
DOI: 10.1002/adts.202000093

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

Autori: Matthew Ellis; Hui Yang; Samuele Giannini; Orestis George Ziogos; Jochen Blumberger
Pubblicato in: Advanced Materials, Numero 1, 2021, ISSN 1521-4095
Editore: Wiley
DOI: 10.1002/adma.202104852