Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster. - Nitin Malapally; Viacheslav Bolnykh; Estela Suarez; Paolo Carloni; Thomas Lippert; Davide Mandelli (CoRR, 2023)

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. - Bharath Raghavan; Florian K. Schackert; Andrea Levy; Sophia K. Johnson; Emiliano Ippoliti; Davide Mandelli; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger; Paolo Carloni (J. Chem. Inf. Model., 2023)

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations. - Bharath Raghavan; Mirko Paulikat; Katya Ahmad; Lara Callea; Andrea Rizzi; Emiliano Ippoliti; Davide Mandelli; Laura Bonati; Marco de Vivo; Paolo Carloni (J. Chem. Inf. Model., 2023)

3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks. - Nitin Malapally; Viacheslav Bolnykh; Estela Suarez; Paolo Carloni; Thomas Lippert; Davide Mandelli (J. Parallel Distributed Comput., 2024)