Low-memory iterative density fitting. - Lukás Grajciar (J. Comput. Chem., 2015)

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients. - Roman Lazarski; Asbjörn M. Burow; Lukás Grajciar; Marek Sierka (J. Comput. Chem., 2016)

Differentiable Simulations for Enhanced Sampling of Rare Events. - Martin Sípka; Johannes C. B. Dietschreit; Lukás Grajciar; Rafael Gómez-Bombarelli (ICML, 2023)