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Papers matching “interatomic potentials” 7

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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 Chemistry Zeolite Catalysis and Synthesis 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 Chemistry Organic and Inorganic Chemical Reactions 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 Chemistry Zeolite Catalysis and Synthesis 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 Chemistry Organic and Inorganic Chemical Reactions 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 Chemistry Zeolite Catalysis and Synthesis Open access

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Refinement results for analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystal structures of chemical compounds Open access

Florian Kleemiss, Lukas Manuel Seifert

0

citations
Refinement results for analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Chemistry Crystal structures of chemical compounds Open access

Florian Kleemiss, Lukas M. Seifert

0

citations

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