2026-05-17T14:53:17Z https://api.figshare.com/v2/oai

oai:figshare.com:article/27908307 2026-02-19T12:02:57Z category_25267 category_25258 portal_549 item_type_3 month_year_02_2026

10.5522/04/27908307.v1 https://figshare.com/articles/dataset/Photodissociation_in_phenol-water_clusters_Implications_for_reactions_at_the_air_water_interface/27908307 https://ndownloader.figshare.com/files/50841891 https://ndownloader.figshare.com/files/50841894 https://ndownloader.figshare.com/files/50841897 10.1063/5.0314493 Mant, Barry Barry Mant Tran, Thierry Thierry Tran Gomez Rodriguez, Sandra Sandra Gomez Rodriguez Cigrang, Léon Léon Cigrang Worth, Graham Graham Worth Theoretical quantum chemistry Computational chemistry Quantum Dynamics Simulations DD-vMCG phenol photodissociation 2026-02-19 2026-03-02 Dataset 2026 University College London Data supporting the calculations in the paper. These include the output and database files from the DD-vMCG simulations of the photodissociation of phenol run using the Quantics program. These files can be used together with Quantics to generate the data in the paper Mant et al (J. Chem. Phys. 164, 084701 (2026)). The data files are standard ascii and binary files, grouped into directories for the different models and approximations studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.

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