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Papers matching “metadynamics” 9

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Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystallography and molecular interactions Open access

Riccardo Capelli, GiovanniMaria Piccini

0

citations
Data supporting "Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Assembly Dynamics"
2023 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystallography and molecular interactions Open access

Riccardo Capelli, GiovanniMaria Piccini

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Princy Jarngal, Fabian Berger, Abhishek Khetan, GiovanniMaria Piccini

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Supporting data for "Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate free energy Simulations"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Datasets for manuscript "Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning"
2025 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Zhikun Zhang

1

citations
Datasets for manuscript "Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning"
2025 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Zhikun Zhang

0

citations

9 results