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Theoretical and Computational Chemistry

Working Paper

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

Yosef Knattrup, Jonas Elm

Version 1 posted 13 May 2025

42

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Earth, Space, and Environmental Chemistry

Working Paper

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

Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm

Version 1 posted 25 September 2023

217

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Physical Chemistry

Working Paper

Modeling Local Aerosol Surface Environments: Clustering of Organic Acids, Water, and Ions

Georg Baadsgaard Trolle, Jakub Kubečka, Jonas Elm

Version 1 posted 07 October 2024

166

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Theoretical and Computational Chemistry

Working Paper

Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides

Morten Engsvang, Haide Wu, Jonas Elm

Version 1 posted 07 February 2024

234

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Theoretical and Computational Chemistry

Working Paper

Massive Assessment of the Geometries of Atmospheric Molecular Clusters

Andreas Buchgraitz Jensen, Jonas Elm

Version 1 posted 09 August 2024

178

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Earth, Space, and Environmental Chemistry

Working Paper

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

Jakub Kubečka, Daniel Ayoubi, Zeyuan Tang, Yosef Knattrup, Morten Engsvang, Haide Wu, Jonas Elm

Version 1 posted 01 July 2024

302

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Theoretical and Computational Chemistry

Working Paper

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, Jonas Elm

Version 1 posted 04 September 2023

165

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Yosef Knattrup, Jakub Kubečka, Haide Wu, Frank Jensen, Jonas Elm

Version 1 posted 18 April 2024

158

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Iodine in the Atmosphere II: Cluster Formation Potential of Iodine Oxyacids and Iodine Oxides

Morten Engsvang, Jonas Elm

Version 1 posted 19 February 2025

99

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9 results in Jonas Elm in Authors: Jonas Elm

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

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

Modeling Local Aerosol Surface Environments: Clustering of Organic Acids, Water, and Ions

Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides

Massive Assessment of the Geometries of Atmospheric Molecular Clusters

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

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

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

Iodine in the Atmosphere II: Cluster Formation Potential of Iodine Oxyacids and Iodine Oxides

9 results in Authors: Jonas Elm