18 citations · 36 across the 5 of their papers we have counts for
4 papers · 1 filter
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…
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…
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…