2026-10-11T20:36:57Zhttps://www.radar-service.eu/oai/OAIHandler

10.35097/VKVYEoWBRxzhwiPh2026-10-09T10:47:39Zradar4kit

https://dx.doi.org/10.35097/VKVYEoWBRxzhwiPh Kramarenko, Aleksandr S. Studt, Felix Ab initio Kinetics of Electrochemical Reactions using Computational Ferrocenium Electrode - Simulation code Karlsruhe Institute of Technology 2024 Engineering dataset Software info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc/4.0/legalcode Sharapa, Dmitry I. Cyclic voltammetry simulation code comprises of ORCA output files parser (parsers.py) which extracts thermodynamic results of quantum chemical calculations. database_builder.py collects thermodynaimc data from ORCA calculations to .csv table. data_manager.py generates all possible combinations of species from .csv table generated by database_builder.py and creates a table with reaction thermodynamic and kinetic parameters. CV.py code produces cyclic voltammetry simulation of a system of reaction from the reactions database generated by data_manager.py. data.py file contains experimental values of solvents dielectric permitivities and refractive indexes, and also includes data about solvents viscosity. To use this code execute Main_code.py which links all previously mentioned files all together. Sharapa, Dmitry I. https://publikationen.bibliothek.kit.edu/1000172387 application/x-tar