High-precision calculation of Hartree-Fock energy of crystals. - Michael J. Gillan; Dario Alfè; Stefano de Gironcoli; Frederick R. Manby (J. Comput. Chem., 2008)

PHON: A program to calculate phonons using the small displacement method. - Dario Alfè (Comput. Phys. Commun., 2009)

Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations. - William D. Parker; C. J. Umrigar; Dario Alfè; F. R. Petruzielo; Richard G. Hennig; John W. Wilkins (J. Comput. Phys., 2015)

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. - Hyungro Lee; André Merzky; Li Tan; Mikhail Titov; Matteo Turilli; Dario Alfè; Agastya Bhati; Alex Brace; Austin Clyde; Peter V. Coveney; Heng Ma; Arvind Ramanathan; et al. (CoRR, 2020)

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. - Aymen Al Saadi; Dario Alfè; Yadu N. Babuji; Agastya Bhati; Ben Blaiszik; Alexander Brace; Thomas S. Brettin; Kyle Chard; Ryan Chard; Austin Clyde; Peter V. Coveney; Ian T. Foster; et al. (ICPP, 2021)

Scalable HPC & AI infrastructure for COVID-19 therapeutics. - Hyungro Lee; André Merzky; Li Tan; Mikhail Titov; Matteo Turilli; Dario Alfè; Agastya Bhati; Alex Brace; Austin Clyde; Peter V. Coveney; Heng Ma; Arvind Ramanathan; et al. (PASC, 2021)

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. - Agastya P. Bhati; Shunzhou Wan; Dario Alfè; Austin R. Clyde; Mathis Bode; Li Tan; Mikhail Titov; André Merzky; Matteo Turilli; Shantenu Jha; Roger R. Highfield; Walter Rocchia; et al. (CoRR, 2021)

Materials and Molecular Modeling at the Exascale. - Thomas W. Keal; Alin-Marin Elena; Alexey A. Sokol; Karen Stoneham; Matt I. J. Probert; Clotilde S. Cucinotta; David J. Willock; Andrew J. Logsdail; Andrea Zen; Phil J. Hasnip; Ian J. Bush; Matthew B. Watkins; et al. (Comput. Sci. Eng., 2022)