Force-field parametrization and molecular dynamics simulations of p-menthan-3, 9-diols: a family of amphiphilic compounds derived from terpenoids. - Adriana M. Namba; Salvador León; Gil Valdo José da Silva; Carlos Alemán (J. Comput. Aided Mol. Des., 2001)

MCDP: an advanced tool to simulate comb-like polymers. - Salvador León; Carlos Alemán; Francesc Escalé; Manuel Laso (J. Comput. Chem., 2001)

Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study. - Salvador León; David Zanuy; Carlos Alemán (J. Comput. Chem., 2002)

Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning. - Patrick Reiser; Manuel Konrad; Artem Fediai; Salvador León; Wolfgang Wenzel; Pascal Friederich (CoRR, 2021)

The influence of sorbitol doping on aggregation and electronic properties of PEDOT: PSS: a theoretical study. - Pascal Friederich; Salvador León; José Darío Perea; Loïc M. Roch; Alán Aspuru-Guzik (Mach. Learn. Sci. Technol., 2021)