Just Published Archives

Eline’s Bayesian Umbrella Quadrature in the cover of JCTC and presented at GRC

Eline’s paper, Bayesian Umbrella Quadrature Automates Free-Energy Calculations Across Diverse Molecular Systems and Processes, has been featured in the cover of JCTC. She also recently presented her work at the Gordon Research Conference on Computational Chemistry in Barcelona. Read more about her work here. Congrats, Eline!

Alexander’s stoichiometry-based ML for discovery of salt hydrates published in Communications Materials

Alexander’s paper, Stoichiometry-based machine learning enables discovery of new salt hydration reactions for thermochemical heat storage, has been published in Communications Materials. Read more about his work here. Congrats, Alexander! Photo credit: Marina Zasorina, Pexels

Jacco’s neural free-energy functional work published in PRL

The brilliant work by Jacobus and Bernd, in collaboration with AMLab and Utrecht University, has been published in Physical Review Letters! Check out the Institutional news piece! Congratulations, Jacco!

Massimiliano’s paper on the cover of JCP

Massimiliano Paesani’s first paper with Dr Ioana Ilie has been published in the Journal of Chemical Physics, featured on the cover of the issue, and selected for Scilight. Their research introduces MetaParticle — an adaptable, tunable model for nanoparticles. By exploring different sizes and topologies, they demonstrated a highly flexible system that opens up exciting […]

Just Published

Eline’s Bayesian Umbrella Quadrature in the cover of JCTC and presented at GRC

Alexander’s stoichiometry-based ML for discovery of salt hydrates published in Communications Materials

Jacco’s neural free-energy functional work published in PRL

Massimiliano’s paper on the cover of JCP

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