Hierarchical modeling of amorphous polymers. - Doros N. Theodorou (Comput. Phys. Commun., 2005)

SimNano: A Trust Region Strategy for Large-Scale Molecular Systems Energy Minimization Based on Exact Second-Order Derivative Information. - Stavros Chatzieleftheriou; Stefanos Anogiannakis; Doros N. Theodorou; Nikos D. Lagaros (J. Chem. Inf. Model., 2019)

Free energy calculations by molecular simulations of deformed polymer glasses. - Georgios G. Vogiatzis; Lambèrt C. A. van Breemen; Doros N. Theodorou; Markus Hütter (Comput. Phys. Commun., 2020)

RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases. - Constantinos J. Revelas; Aristotelis P. Sgouros; Apostolos T. Lakkas; Doros N. Theodorou (Comput., 2021)

Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules. - Dimitris Nasikas; Eleonora Ricci; George Giannakopoulos; Vangelis Karkaletsis; Doros N. Theodorou; Niki Vergadou (SETN, 2022)

Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls. - Eleonora Ricci; George Giannakopoulos; Vangelis Karkaletsis; Doros N. Theodorou; Niki Vergadou (SETN, 2022)

Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention. - Aristotelis P. Sgouros; Doros N. Theodorou (Comput., 2023)

Molecular Simulation of Coarse-grained Systems using Machine Learning. - Dimitrios-Paraskevas Gerakinis; Eleonora Ricci; George Giannakopoulos; Vangelis Karkaletsis; Doros N. Theodorou; Niki Vergadou (SETN, 2024)