3 papers
physics.chem-ph2025
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko +2
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces thei…
cond-mat.mtrl-sci2025
On-the-Fly Machine Learning of Interatomic Potentials for Elastic Property Modeling in Al-Mg-Zr Solid Solutions
Lukas Volkmer, Leonardo Medrano Sandonas, Philip Grimm +2
The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge,…
physics.chem-ph2025
Are nonequilibrium effects relevant for chiral molecule discrimination?
Federico Ravera, Leonardo Medrano Sandonas, Rafael Gutierrez +2
Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors, where d…