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

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Publications

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
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), Issue 1, 2017, ISSN 0021-9606
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, Issue 121/14, 2017, Page(s) 7689-7696, ISSN 1932-7447
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, Issue 139/48, 2017, Page(s) 17237-17240, ISSN 0002-7863
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, Issue 15/1, 2018, Page(s) 613-624, ISSN 1549-9618
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, Issue 47, 2018, Page(s) 24-31, ISSN 1367-5931
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, Issue 121/36, 2017, Page(s) 19677-19689, ISSN 1932-7447
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
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, Issue 116/9, 2019, Page(s) 3425-3430, ISSN 0027-8424
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, Issue 10/1, 2019, ISSN 2041-1723
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, Issue 8/3, 2020, Page(s) 1054-1064, ISSN 2050-7534
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, Issue 21/48, 2019, Page(s) 26368-26386, ISSN 1463-9076
DOI: 10.1039/c9cp04770k

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, Issue 153/4, 2020, Page(s) 044702, ISSN 0021-9606
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, Issue 11/22, 2020, Page(s) 9766-9774, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.0c02686

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, Issue 3/9, 2020, Page(s) 2000093, ISSN 2513-0390
DOI: 10.1002/adts.202000093