Reinhard J Maurer

4PUBLICATIONS
30CO-AUTHORS
Statistical mechanics in chemistryTheoretical quantum chemistryComputational chemistrySolid state chemistry
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Publications (4)

|Jul 09, 2021
Perspective on integrating machine learning into computational chemistry and materials science.

Julia Westermayr, Michael Gastegger, Kristof T Schütt

|Aug 06, 2020
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.

M Gastegger, A McSloy, M Luya

|Apr 04, 2020
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

B Hourahine, B Aradi, V Blum

|Jun 04, 2017
Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization.

Katharina Diller, Reinhard J Maurer, Moritz Müller

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Frequent Collaborators

2 joint publications

Kristof T Schütt

2 joint publications

Michael Gastegger

1 joint publications

B Hourahine

1 joint publications

B Aradi