Adaptive multi-stage integrators for optimal energy conservation in molecular simulations. - Mario Fernández-Pendás; Elena V. Akhmatskaya; Jesús María Sanz-Serna (J. Comput. Phys., 2016)

Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods. - Tijana Radivojevic; Mario Fernández-Pendás; Jesús María Sanz-Serna; Elena V. Akhmatskaya (J. Comput. Phys., 2018)

A study of the performance of classical minimizers in the Quantum Approximate Optimization Algorithm. - Mario Fernández-Pendás; Elías F. Combarro; Sofia Vallecorsa; José Ranilla; Ignacio F. Rúa (J. Comput. Appl. Math., 2022)

AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA). - Abir Ganguly; Hsu-Chun Tsai; Mario Fernández-Pendás; Tai-Sung Lee; Timothy J. Giese; Darrin M. York (J. Chem. Inf. Model., 2022)

Adaptive multi-stage integration schemes for Hamiltonian Monte Carlo. - Lorenzo Nagar; Mario Fernández-Pendás; Jesús María Sanz-Serna; Elena V. Akhmatskaya (J. Comput. Phys., 2024)