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Latest Preprints

Lifelong Machine Learning Potentials

Marco Eckhoff, Markus Reiher
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Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application

Moritz Bensberg, Markus Reiher
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Corresponding Active Orbital Spaces along Chemical Reaction Paths

Moritz Bensberg, Markus Reiher
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Quantum Computing for Molecular Biology

Alberto Baiardi, Matthias Christandl, Markus Reiher
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J. Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher
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Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow

Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O. Dral, Markus Reiher
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Universal QM/MM Approaches for General Nanoscale Applications

Katja-Sophia Csizi, Markus Reiher
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Second-order self-consistent field algorithms: from classical to quantum nuclei

Robin Feldmann, Alberto Baiardi, Markus Reiher
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Pathfinder -- Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-based Approach

Paul L. Türtscher, Markus Reiher
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Quantum chemical roots of machine-learning molecular similarity descriptors

Stefan Gugler, Markus Reiher
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