On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics. - Erik E. Santiso; Carmelo Herdes; Erich A. Müller (Entropy, 2013)

Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture. - Erik E. Santiso; Nicholas Musolino; Bernhardt L. Trout (J. Chem. Inf. Model., 2013)

Homogeneous Nucleation of [dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study. - Xiaoxia He; Yan Shen; Francisco R. Hung; Erik E. Santiso (FOMMS, 2015)

A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds. - Laura J. Weiser; Erik E. Santiso (J. Comput. Chem., 2019)

DESPASITO: A Python Package for SAFT EOS Parametrization and Thermodynamic Calculations. - Jennifer A. Clark; Nathan Duff; Andrew Abi Mansour; Erik E. Santiso (J. Open Source Softw., 2025)