Esther Heid

25PUBLICATIONS
44CO-AUTHORS
Computational chemistryProcess control and simulationComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Water treatment processesMetals and alloy materials
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Publications (25)

|Feb 24, 2026
ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models.

Jasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos

|Nov 05, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks.

Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos

|Sep 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states.

Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian

|Sep 08, 2025
The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3.

Nina Bučková, Nico Unglert, Johannes Schörghuber

|Apr 15, 2025
From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces.

Johannes Schörghuber, Nina Bučková, Esther Heid

|Oct 04, 2024
Exploring inhomogeneous surfaces: Ti-rich SrTiO3(110) reconstructions via active learning.

Ralf Wanzenböck, Esther Heid, Michele Riva

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Frequent Collaborators

8 joint publications

William H Green

7 joint publications

Christian Schröder

6 joint publications

Georg K H Madsen

4 joint publications

Othmar Steinhauser