32 citations · 169 across the 12 of their papers we have counts for
9 papers · 1 filter
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen +10
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for m…
Hierarchical quantum embedding by machine learning for large molecular assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein +9
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large…
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber +6
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexit…
SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…
Uncertainty-aware First-principles Exploration of Chemical Reaction Networks
Moritz Bensberg, Markus Reiher
Exploring large chemical reaction networks with automated exploration approaches and accurate quantum chemical methods can require prohibitively large computational resources. Here…
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…
Solvation Free Energies in Subsystem Density Functional Theory
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber +2
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of…