768 citations · 8.4k across the 115 of their papers we have counts for
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Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application
Moritz Bensberg, Markus Reiher
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be access…
Corresponding Active Orbital Spaces along Chemical Reaction Paths
Moritz Bensberg, Markus Reiher
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially o…
Quantum Computing for Molecular Biology
Alberto Baiardi, Matthias Christandl, Markus Reiher
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by thei…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Francesco Bosia, Peikun Zheng, Alain Vaucher +3
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in inter…
Universal QM/MM Approaches for General Nanoscale Applications
Katja-Sophia Csizi, Markus Reiher
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with…