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6 results in Authors: Gabor Csanyi

Theoretical and Computational Chemistry

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

570

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Theoretical and Computational Chemistry

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

Ioan-Bogdan Magdău, Daniel J Arismendi-Arrieta, Holly E Smith, Clare P Grey, Kersti Hermansson, Gábor Csányi

850

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Theoretical and Computational Chemistry

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

Carsten Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

556

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Theoretical and Computational Chemistry

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

1,507

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Theoretical and Computational Chemistry

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

1,170

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Theoretical and Computational Chemistry

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf

6

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