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PNAS publication
(2024)Proceedings of the National Academy of Sciences of the United States of AmericaDataset -
Supporting Information for the Journal Article "Quantum computing enhanced computational catalysis"
(2024)This document contains the supporting information published together with the article "Quantum computing enhanced computational catalysis" (Phys. Rev. Research, 2021, 3, 033055).Other Research Data -
Supporting Information for the Journal Article "Solvation Free Energies in Subsystem Density Functional Theory"
(2024)This document contains the supporting information published together with the article "Solvation Free Energies in Subsystem Density Functional Theory" (J. Chem. Theory Comput., 2022, 18, 723).Other Research Data -
Supporting Information for the Journal Article "Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling"
(2024)This dataset contains the supporting information published together with the article "Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling" (<em>J. Comput. Chem.</em>, <strong>2020</strong>, <em>41</em>, 1144).Dataset -
Supporting Information for the Journal Article "Automated Construction of Quantum–Classical Hybrid Models"
(2024)This dataset contains the supporting information published together with the article "Automated Construction of Quantum–Classical Hybrid Models" (J. Chem. Theory Comput., 2022, 17, 3797).Dataset -
Supporting Information for the Journal Article "Self-Parametrizing System-Focused Atomistic Models"
(2024)This dataset contains the supporting information published together with the article "Self-Parametrizing System-Focused Atomistic Models" (J. Chem. Theory Comput., 2020, 16, 1646).Dataset -
Supporting Information for the Journal Article "The transferability limits of static benchmarks"
(2024)This document contains the supporting information published together with the article "The transferability limits of static benchmarks" (Phys. Chem. Chem. Phys., 2022, 24, 14692).Other Research Data -
qcscine/qcmaquis: Release 3.1.4
(2024)Fix compilation error from newer compilers due to missing include statementsSoftware -
Supporting Information for the Journal Article "Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks"
(2024)This document contains the supporting information published together with the article "Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks" (J. Chem. Theory Comput., 2022, 18, 5393).Other Research Data -
ReiherGroup/CoRe_optimizer: Release 1.0.0
(2024)Implementation of the Continual Resilient (CoRe) optimizer for PyTorch: Adam-like step size update RPROP-like step size update plasticity factor based on importance score weight decay foreach implementation minimization and maximizationSoftware