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interoperability

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3 results in Keywords: interoperability

Organic Chemistry

ELNdataBridge: Facilitating Data Exchange and Collaboration by Linking Electronic Lab Notebooks via API

Martin Starman, Fabian Kirchner, Martin Held, Catriona Eschke, Sayed-Ahmad Sahim, Regine Willumeit-Römer, Nicole Jung, Stefan Bräse

Version 1 posted 28 June 2024

327

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Theoretical and Computational Chemistry

FROG : exploiting all-atom Molecular Dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme

Le Breton Guillaume, Bonhomme Oriane, Benichou Emmanuel, Claire Loison

Version 1 posted 29 March 2024

226

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Theoretical and Computational Chemistry

High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds

Version 2 posted 10 April 2025

130

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