12 citations · 30 across the 10 of their papers we have counts for
3 papers · 1 filter
Nano-size nature of the -FAPbI by means of large-scale ab initio simulations
Virginia Carnevali, Lorenzo Agosta, Vladislav Slama +3
Formamidinium-lead-iodide (FAPbI) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. At room temperatur…
Multiscale Biomolecular Simulations in the Exascale Era
David Carrasco-Busturia, Emiliano Ippoliti, Simone Meloni +2
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Q…
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…