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, SIMPLAIX
Institutions: Heidelberg Institute for Theoretical Studies, Heidelberg University
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Authors: Michelle Ernst, Jack D. Evans, Ganna Gryn'ova
Date Published: 1st Dec 2023
Publication Type: Journal
DOI: 10.1063/5.0144827
Citation: Chemical Physics Reviews 4(4),041303
Abstract
Author: Ganna Gryn’ova
Date Published: 11th Oct 2023
Publication Type: Journal
DOI: 10.1038/s43588-023-00533-z
Citation: Nat Comput Sci
Abstract
Authors: Christopher Ehlert, Anna Piras, Ganna Gryn’ova
Date Published: 3rd Oct 2023
Publication Type: Journal
Citation: ACS Omega 8(39):35768-35778
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Authors: Rostislav Fedorov, Ganna Gryn’ova
Date Published: 8th Aug 2023
Publication Type: Journal
Citation: J. Chem. Theory Comput. 19(15):4796-4814
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Date Published: 1st Aug 2023
Publication Type: Journal
Citation: Helvetica Chimica Acta 106(8),e202300093
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