Improving the calculation of magnetic coupling constants in MRPT methods. - Mariano Spivak; Celestino Angeli; Carmen Jiménez Calzado; Coen de Graaf (J. Comput. Chem., 2014)

Cybershuttle: An End-to-End Cyberinfrastructure Continuum to Accelerate Discovery in Science and Engineering. - Suresh Marru; Marlon E. Pierce; Beth Plale; Sudhakar Pamidighantam; Dimuthu Wannipurage; Marcus Christie; Isuru Ranawaka; Eroma Abeysinghe; Rob Quick; Emad Tajkhorshid; Seid Koric; Jim Basney; et al. (PEARC, 2023)

VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations. - Mariano Spivak; John E. Stone; João Ribeiro 003; Jan Saam; Peter L. Freddolino; Rafael C. Bernardi; Emad Tajkhorshid (J. Chem. Inf. Model., 2023)

From complex data to clear insights: visualizing molecular dynamics trajectories. - Hayet Belghit; Mariano Spivak; Manuel Dauchez; Marc Baaden; Jessica Prévoteau-Jonquet (Frontiers Bioinform., 2024)