SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation. - Layla Martin-Samos; Giovanni Bussi (Comput. Phys. Commun., 2009)

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations. - Nicola Varini; Davide Ceresoli; Layla Martin-Samos; Ivan Girotto; Carlo Cavazzoni (Comput. Phys. Commun., 2013)

QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS. - Changru Ma; Layla Martin-Samos; Stefano Fabris; Alessandro Laio; Simone Piccinin (Comput. Phys. Commun., 2015)

IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns. - Miha Gunde; Nicolas Salles; Anne Hémeryck; Layla Martin-Samos (J. Chem. Inf. Model., 2021)

Iterative Rotations and Assignments (IRA): A shape matching algorithm for atomic structures. - Miha Gunde; Nicolas Salles; Anne Hémeryck; Layla Martin-Samos (Softw. Impacts, 2022)

A* Search Algorithm for an Optimal Investment Problem in Vehicle-Sharing Systems. - Ba Luat Le; Layla Martin-Samos; Emrah Demir; Duc Minh Vu (CSoNet, 2023)

pARTn: A plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimisation algorithm. - M. Poberznik; Miha Gunde; Nicolas Salles; A. Jay; A. Hemeryck; N. Richard; N. Mousseau; Layla Martin-Samos (Comput. Phys. Commun., 2024)