3 papers
physics.chem-ph2025
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…
physics.chem-ph2025
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…
quant-ph2025
Repeated Interaction Scheme for the Quantum Simulation of Non-Markovian Electron Transfer Dynamics
Lea K. Northcote, Matthew S. Teynor, Gemma C. Solomon
Quantum algorithms have the potential to revolutionize our understanding of open quantum systems in chemistry. In this work, we demonstrate that a repeated interaction model, which…