Juan De Gracia

HPC Specialist – Molecular Modelling

Juan de is a High-Performance Computing (HPC) specialist and researcher with a strong background in theoretical chemistry and engineering. He holds a PhD in Theoretical Chemistry from KTH Royal Institute of Technology, where his research focused on molecular catalysis for sustainable hydrogen production.

Following his doctorate, Juan joined Chalmers University of Technology as a postdoctoral researcher in quantum computing, where he developed quantum algorithms for chemical applications and implemented Python-based tools to simulate and analyze molecular properties. He then continued his career at KTH’s PDC Center for High Performance Computing as an HPC Application Expert, contributing to the development of force field methods in VeloxChem and advancing interoperability between quantum chemistry and molecular dynamics tools.

Currently at ENCCS, Juan focuses on high-performance computing solutions for complex scientific and industrial challenges. His expertise spans numerical simulation, parallel computing, quantum computing and the application of HPC in quantum chemistry and molecular modeling.