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3

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

2 July 2025 by Yosef Knattrup and Jonas Elm at

Aarhus University

Theoretical and Computational Chemistry, Earth, Space, and Environmental Chemistry

Thermodynamics of molecular binding and clustering in the atmosphere revealed through conventional and ML-enhanced umbrella sampling

13 June 2025 by Jakub Kubečka and others at

Aarhus University

Theoretical and Computational Chemistry, Physical Chemistry

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

13 May 2025 by Yosef Knattrup and Jonas Elm at

Aarhus University

Theoretical and Computational Chemistry, Earth, Space, and Environmental Chemistry

Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks

1 July 2024 by Jakub Kubečka and others

Theoretical and Computational Chemistry, Earth, Space, and Environmental Chemistry

Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems

18 April 2024 by Yosef Knattrup and others at

Aarhus University

Theoretical and Computational Chemistry, Physical Chemistry

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

25 September 2023 by Jakub Kubečka and others at

Aarhus University

Theoretical and Computational Chemistry, Physical Chemistry

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

4 September 2023 by Haide Wu and others at

Aarhus University

Theoretical and Computational Chemistry

Topics

Theoretical and Computational Chemistry Physical Chemistry Earth, Space, and Environmental Chemistry Atmospheric Chemistry Thermodynamics Theory Machine Learning