Explore the words cloud of the SOFTCHARGE project. It provides you a very rough idea of what is the project "SOFTCHARGE" about.
The following table provides information about the project.
UNIVERSITY COLLEGE LONDON
|Coordinator Country||United Kingdom [UK]|
|Total cost||1˙989˙988 €|
|EC max contribution||1˙989˙988 € (100%)|
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
|Duration (year-month-day)||from 2016-10-01 to 2021-09-30|
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|1||UNIVERSITY COLLEGE LONDON||UK (LONDON)||coordinator||1˙989˙988.00|
Charge transport (CT) in soft condensed matter is at the heart of many exciting and potentially revolutionising technologies ranging from organic photovoltaic cells to nanobioelectronic transistors. Tremendous progress has been made on these research frontiers over the last twenty years. Yet, our fundamental understanding of CT in organic and biological semiconductors (OBS) that could rationalise experimental observations and guide further advances in the field is still very limited. These materials are characterised by strong, anharmonic thermal fluctuations and small energy barriers for CT, which renders standard theories such as band theory or activated electron hopping in many cases entirely inadequate. Here, I propose the development of a disruptive computational method‚ based on non-adiabatic molecular dynamics (NAMD), that will open the door for ground-breaking new insight into this problem. The method will be able to access length and time scales that are presently unreachable with existing NAMD methods through an ultrafast yet error-controlled estimation of Hamiltonian matrix elements and derivatives. Applications will focus on (1) ultrapure single crystalline organic semiconductors (OS) to help uncover the true nature of charge carriers and their transport mechanism (2) structurally heterogeneous OS containing crystalline/amorphous interfaces to establish structure-charge mobility relationships (3) Ti-modified OS to aid the design of high dielectric-high mobility hybrid inorganic/organic semiconducting materials for next-generation photovoltaic devices (4) bacterial nanowire proteins to support the development of future bionanoelectronic devices. The work will (i) result in a user-friendly open software tool freely available for the scientific community (ii) yield important guidelines informing the development of high-performance OBS materials that have the potential to transform emerging technologies of the 21st century.
|year||authors and title||journal||last update|
Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, Soumya Ghosh, Jochen Blumberger
Quantum localization and delocalization of charge carriers in organic semiconducting crystals
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-11775-9
|Nature Communications 10/1||2019-10-07|
Soumya Ghosh, Samuele Giannini, Kevin Lively, Jochen Blumberger
Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping
published pages: , ISSN: 1359-6640, DOI: 10.1039/c9fd00046a
Zdenek Futera, Jochen Blumberger
Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Auâ€“S Bonds
published pages: 613-624, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00992
|Journal of Chemical Theory and Computation 15/1||2019-05-22|
Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, Guido F. von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC
published pages: 17237-17240, ISSN: 0002-7863, DOI: 10.1021/jacs.7b08831
|Journal of the American Chemical Society 139/48||2019-05-22|
Xiuyun Jiang, Bastian Burger, Fruzsina Gajdos, C. Bortolotti, Zdenek Futera, Marian Breuer, Jochen Blumberger
Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF
published pages: 3425-3430, ISSN: 0027-8424, DOI: 10.1073/pnas.1818003116
|Proceedings of the National Academy of Sciences 116/9||2019-05-22|
Zdenek Futera, Jochen Blumberger
Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach
published pages: 19677-19689, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.7b06566
|The Journal of Physical Chemistry C 121/36||2019-05-22|
Electron transfer and transport through multi-heme proteins: recent progress and future directions
published pages: 24-31, ISSN: 1367-5931, DOI: 10.1016/j.cbpa.2018.06.021
|Current Opinion in Chemical Biology 47||2019-05-22|
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