Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green's Function Techniques. - Leonardo Medrano Sandonas; Rafael Gutierrez; Alessandro Pecchia; Alexander Croy; Gianaurelio Cuniberti (Entropy, 2019)

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations. - Oliver T. Unke; Martin Stöhr; Stefan Ganscha; Thomas Unterthiner; Hartmut Maennel; Sergii Kashubin; Daniel Ahlin; Michael Gastegger; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Klaus-Robert Müller (CoRR, 2022)

Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules. - Mathias Hilfiker; Leonardo Medrano Sandonas; Marco Klähn; Ola Engkvist; Alexandre Tkatchenko (AIDD@ICANN, 2024)