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Theoretical and Computational Chemistry

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Georg. K. H. Madsen

5 results in Authors: Georg. K. H. Madsen

Theoretical and Computational Chemistry

Exploring Inhomogeneous Surfaces: Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions via Active Learning

Ralf Wanzenböck, Esther Heid, Michele Riva, Giada Franceschi, Alexander M. Imre, Jesús Carrete, Ulrike Diebold, Georg K. H. Madsen

Version 3 posted 13 September 2024

568

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Theoretical and Computational Chemistry

LoGAN: Local generative adversarial network for novel structure prediction

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Version 2 posted 03 July 2024

383

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Theoretical and Computational Chemistry

Spatially resolved uncertainties for machine learning potentials

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg. K. H. Madsen

Version 2 posted 02 August 2024

485

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1

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Theoretical and Computational Chemistry

EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions

Esther Heid, Daniel Probst, William H. Green, Georg K. H. Madsen

Version 2 posted 31 August 2023

1,198

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Theoretical and Computational Chemistry

The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3

Nina Bučková, Nico Unglert, Johannes Schörghuber, Esther Heid, Kristian Berland, Georg K. H. Madsen

Version 1 posted 30 April 2025

0

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