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Titel: Role of the Backbone when Optimizing Functional Groups─A Theoretical Study Based on an Improved Inverse-Design Approach
VerfasserIn: Fan, Chencheng
Molayem, Mohammad
Springborg, Michael
Kick, Moritz
Feng, Yaqing
Sprache: Englisch
Titel: The Journal of Physical Chemistry. A
Bandnummer: 126
Heft: 7
Seiten: 1289-1299
Verlag/Plattform: ACS
Erscheinungsjahr: 2022
Freie Schlagwörter: Aromatic Compounds
Functional Groups
Hydrocarbons
Mathematical Methods
Molecules
DDC-Sachgruppe: 500 Naturwissenschaften
Dokumenttyp: Journalartikel / Zeitschriftenartikel
Abstract: We present an improved inverse-design approach for automatically identifying molecular (or other) systems with optimal values for prechosen properties. The new approach uses SMILES (simplified molecular input line entry system) to describe molecular structures efficiently, a genetic algorithm to optimize the molecules automatically, and the DFTB+ (self-consistent charge density functional tight-binding) method to calculate electronic properties. Thereby, almost every class of materialseven macromolecules or monomerscan be studied easily. Without crossover operators but with only mutation operators, the genetic algorithm is more adaptive to SMILES while keeping its efficiency. DFTB+ is more accurate than the DFTB method used in our previous inverse-design approach for the study of excited states and charge transfer processes. The improved approach is applied to optimize benzene, pyridine, pyridazine, pyrimidine, and pyrazine derivatives for seven electronic properties, which all are highly relevant and important for the performance of molecules in solar cells. We found that for some electronic properties, the precise composition and structure of the backbone have remarkable impacts on the value of the electronic properties and/or on the set of functional groups that leads to the best performance. On the contrary, for other properties, these effects are less pronounced. The reasonable optimal functional groups and/or substitution patterns are reported.
DOI der Erstveröffentlichung: 10.1021/acs.jpca.1c10437
URL der Erstveröffentlichung: https://pubs.acs.org/doi/10.1021/acs.jpca.1c10437
Link zu diesem Datensatz: urn:nbn:de:bsz:291--ds-434025
hdl:20.500.11880/38918
http://dx.doi.org/10.22028/D291-43402
ISSN: 1520-5215
1089-5639
Datum des Eintrags: 8-Nov-2024
Fakultät: NT - Naturwissenschaftlich- Technische Fakultät
Fachrichtung: NT - Chemie
Professur: NT - Prof. Dr. Michael Springborg
Sammlung:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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