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

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Publications

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

Author(s): Samuele Giannini, Antoine Carof, Matthew Ellis, Orestis George Ziogos, Jochen Blumberger
Published in: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 2021
Publisher: Royal Society of Chemistry
DOI: 10.1039/9781839164668-00172

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

Author(s): Orestis George Ziogos; Jochen Blumberger
Published in: Journal of Chemical Physics, 1, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0076555

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

Author(s): Samuele Giannini, Jochen Blumberger
Published in: Accounts of Chemical Research, 2022, ISSN 0001-4842
Publisher: American Chemical Society
DOI: 10.1021/acs.accounts.1c00675

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Author(s): Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof, Jochen Blumberger
Published in: Nature Communications, 2022, ISSN 2041-1723
Publisher: 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

Author(s): Samuele Giannini, Antoine Carof, Jochen Blumberger
Published in: The Journal of Physical Chemistry Letters, 2018, Page(s) 3116-3123, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.8b01112

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

Author(s): Blumberger, J.; Carof, A.; Giannini, S.
Published in: Journal of Chemical Physics , 147 , Article 214113. (2017), 1, 2017, ISSN 0021-9606
Publisher: 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

Author(s): Hui Yang, Fruzsina Gajdos, Jochen Blumberger
Published in: The Journal of Physical Chemistry C, 121/14, 2017, Page(s) 7689-7696, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.7b00618

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC

Author(s): Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, Guido F. von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger
Published in: Journal of the American Chemical Society, 139/48, 2017, Page(s) 17237-17240, ISSN 0002-7863
Publisher: 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

Author(s): Zdenek Futera, Jochen Blumberger
Published in: Journal of Chemical Theory and Computation, 15/1, 2018, Page(s) 613-624, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b00992

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

Author(s): Jochen Blumberger
Published in: Current Opinion in Chemical Biology, 47, 2018, Page(s) 24-31, ISSN 1367-5931
Publisher: 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

Author(s): Zdenek Futera, Jochen Blumberger
Published in: The Journal of Physical Chemistry C, 121/36, 2017, Page(s) 19677-19689, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.7b06566

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

Author(s): Soumya Ghosh, Samuele Giannini, Kevin Lively, Jochen Blumberger
Published in: Faraday Discussions, 2019, ISSN 1359-6640
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9fd00046a

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

Author(s): Xiuyun Jiang, Bastian Burger, Fruzsina Gajdos, C. Bortolotti, Zdenek Futera, Marian Breuer, Jochen Blumberger
Published in: Proceedings of the National Academy of Sciences, 116/9, 2019, Page(s) 3425-3430, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1818003116

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Author(s): Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, Soumya Ghosh, Jochen Blumberger
Published in: Nature Communications, 10/1, 2019, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-019-11775-9

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

Author(s): Orestis George Ziogos, Samuele Giannini, Matthew Ellis, Jochen Blumberger
Published in: Journal of Materials Chemistry C, 8/3, 2020, Page(s) 1054-1064, ISSN 2050-7534
Publisher: 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

Author(s): Antoine Carof, Samuele Giannini, Jochen Blumberger
Published in: Physical Chemistry Chemical Physics, 21/48, 2019, Page(s) 26368-26386, ISSN 1463-9076
Publisher: 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

Author(s): Orestis George Ziogos; Adam Kubas; Zdenek Futera; Weiwei Xie; Marcus Elstner; Jochen Blumberger
Published in: Journal of Chemical Physics, 1, 2021, ISSN 0021-9606
Publisher: 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

Author(s): 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,
Published in: Proceedings of the National Academy of Sciences USA, 2021, ISSN 1091-6490
Publisher: National Academy of Sciences USA
DOI: 10.1073/pnas.2107939118

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

Author(s): Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Published in: The Journal of Chemical Physics, 153/4, 2020, Page(s) 044702, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0010164

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

Author(s): 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
Published in: The Journal of Physical Chemistry Letters, 11/22, 2020, Page(s) 9766-9774, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02686

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

Author(s): Jan Elsner; Samuele Giannini; Jochen Blumberger
Published in: The Journal of Physical Chemistry Letters, 1, 2021, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01385

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

Author(s): Samuele Giannini, Orestis George Ziogos, Antoine Carof, Matthew Ellis, Jochen Blumberger
Published in: Advanced Theory and Simulations, 3/9, 2020, Page(s) 2000093, ISSN 2513-0390
Publisher: Wiley
DOI: 10.1002/adts.202000093

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

Author(s): Matthew Ellis; Hui Yang; Samuele Giannini; Orestis George Ziogos; Jochen Blumberger
Published in: Advanced Materials, 1, 2021, ISSN 1521-4095
Publisher: Wiley
DOI: 10.1002/adma.202104852