181 citations · 1.2k across the 31 of their papers we have counts for
4 papers · 1 filter
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
Enrico Trizio, Andrea Rizzi, Pablo M. Piaggi +2
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external po…
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The mo…
Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith +6
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understandi…