The Computational Carbon Chemistry (CCC) group uses state-of-the-art computational chemistry to explore and exploit diverse functional organic materials. Among these, graphene-based materials are of particular interest due to a number of advantages they offer over conventional inorganic counterparts: natural biocompatibility, infinite structural variability, mechanical flexibility, unique electronic and optical properties, relative ease of fabrication and functionalisation, and inherent molecular nature. In CCC, we are developing an in silico framework of tools and concepts for designing and screening new graphene-based functional materials and devices with target applications in metal-free catalysis and molecular electronics. Specific research projects in the group include studying the mechanisms of carbocatalytic degradation of environmental pollutants, developing the concept of catalysis inside molecular junctions, designing molecular sensors for environmental pollutants, and designing spin-polarised molecular junctions with graphene electrodes.
SEEK ID: https://publications.h-its.org/projects/15
Public web page: https://www.h-its.org/research/ccc/
Organisms: No Organisms specified
HITS Publication SEEK PALs: No PALs for this Project
Project start date: 1st Apr 2019
Project end date: 31st Mar 2024
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Projects: Computational Carbon Chemistry
Institutions: Heidelberg Institute for Theoretical Studies
Roles: Postdoc
Projects: Computational Carbon Chemistry
Institutions: Heidelberg Institute for Theoretical Studies
Roles: Project Coordinator
Expertise: Computational chemistry, Materials science, Physical-organic chemistry
Projects: Scientific Databases and Visualisation, Computational Molecular Evolution, Physics of Stellar Objects, Molecular and Cellular Modeling, Molecular Biomechanics, Astroinformatics, Groups and Geometry, Playground, Computational Carbon Chemistry, Data Mining and Uncertainty Quantification, Computational Statistics
Institutions: Heidelberg Institute for Theoretical Studies, Heidelberg University
Projects: Computational Carbon Chemistry
Institutions: Heidelberg Institute for Theoretical Studies
Roles: PhD Student
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Authors: Michelle Ernst, Ganna Gryn'ova
Date Published: 26th May 2023
Publication Type: Journal
Citation: Helvetica Chimica Acta,e202300013
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Authors: Stiv Llenga, Ganna Gryn'ova
Date Published: 20th Mar 2023
Publication Type: Journal
DOI: 10.26434/chemrxiv-2023-9pggs
Citation: [Preprint]
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Authors: Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn’ova
Date Published: 19th Jan 2023
Publication Type: Journal
DOI: 10.1021/acs.jpclett.2c03481
Citation: J. Phys. Chem. Lett. 14(2):476-480
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Authors: Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn’ova
Date Published: 12th Jan 2023
Publication Type: Journal
Citation: J. Phys. Chem. C 127(1):523-531
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Authors: D. Mayer, F. Lever, D. Picconi, J. Metje, S. Alisauskas, F. Calegari, S. Düsterer, C. Ehlert, R. Feifel, M. Niebuhr, B. Manschwetus, M. Kuhlmann, T. Mazza, M. S. Robinson, R. J. Squibb, A. Trabattoni, M. Wallner, P. Saalfrank, T. J. A. Wolf, M. Gühr
Date Published: 1st Dec 2022
Publication Type: Journal
DOI: 10.1038/s41467-021-27908-y
Citation: Nat Commun 13(1),198
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