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Latest Preprints

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner, Paul L. Türtscher, Jan P. Unsleber, Thomas Weymuth, Markus Reiher
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Excited-state DMRG made simple with FEAST

Alberto Baiardi, Anna K. Kelemen, Markus Reiher
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Tensor Network States for Vibrational Spectroscopy

Nina Glaser, Alberto Baiardi, Markus Reiher
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Miguel Steiner, Markus Reiher
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Quantum Proton Effects from Density Matrix Renormalization Group Calculations

Robin Feldmann, Andrea Muolo, Alberto Baiardi, Markus Reiher
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Molecule-specific Uncertainty Quantification in Quantum Chemical Studies

Markus Reiher
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Solvation Free Energies in Subsystem Density Functional Theory

Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber, Markus Reiher, Johannes Neugebauer
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Prospects of Quantum Computing for Molecular Sciences

Hongbin Liu, Guang Hao Low, Damian S. Steiger, Thomas Häner, Markus Reiher, Matthias Troyer
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Automated construction of quantum-classical hybrid models

Christoph Brunken, Markus Reiher
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On the Predictive Power of Chemical Concepts

Stephanie A. Grimmel, Markus Reiher
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