Alberto Pérez de Alba Ortíz, Author at Computational Chemistry

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

ChemAI poster prize for Eline

Eline Kempkes, PhD in the group of Alberto Pérez de Alba Ortíz, won the 3rd-place poster prize during the ChemAI conference. She presented her work on: “Predicting ion-responsive mechanical properties of biopolymers: A Bayesian Approach”. Congrats, Eline!

Massimiliano and Alexander present at HRSMC Lustrum symposium

Massimiliano Paesani, PhD in the group of Ioana Ilie, and Alexander Korotkevich, Postdoc in the group of Alberto Pérez de Alba Ortíz, gave presentations at the Lustrum Symposium of the Holland Research School of Molecular Chemistry (HRSMC). Massimiliano presented his work on “MetaParticles: Computationally Engineered Nanomaterials with Tunable and Responsive Properties” Alexander presented his work […]

Alberto Pérez de Alba Ortíz

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

ChemAI poster prize for Eline

Massimiliano and Alexander present at HRSMC Lustrum symposium

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