18 citations · 36 across the 5 of their papers we have counts for
6 papers
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…
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,…
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…
Molecules in Environments: Towards Systematic Quantum Embedding of Electrons and Drude Oscillators
Matej Ditte, Matteo Barborini, Leonardo Medrano Sandonas +1
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body corre…
Electron transport through self-assembled monolayers of tripeptides
E. Mervinetsky, I. Alshanski, S. Lenfant +8
We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH compl…
Molecular and Ionic Dipole Effects on the Electronic Properties of Si/SiO2 Grafted Alkylamine Monolayers
Alina Gankin, Ruthy Sfez, Evgeniy Mervinetsky +6
In this work, we demonstrate the tunability of electronic properties of Si/SiO2 substrate by molecular and ionic surface modifications. The change in the electronic properties such…