Danjo De Chavez

Post-Doctoral Research Fellow

Dr. Danjo De Chavez is a highly skilled Post-Doctoral Research Fellow at the University of Warwick, specializing in computational chemistry, quantum chemistry, and machine learning. He joined the Warwick team in February 2025.

His current research encompasses developing QM-in-QM embedding methods (FDET/DFET) in FHI-aims, building machine learning-based methods for accelerating multiscale quantum chemical simulations, and conducting non-adiabatic molecular dynamics simulations on metal surfaces.

Previously, Dr. De Chavez held Post-Doctoral Researcher positions at Uppsala University (August 2022 - July 2024) and Hokkaido University (October 2021 - July 2022). At Uppsala, he developed machine learning methods for multiconfigurational quantum chemistry in OpenMolcas and contributed to the implementation and enhancement of MP2, CASPT2, and Cholesky Decomposition methods. His work at Hokkaido focused on developing computational tools for analyzing chemical reactions under external mechanical stress.

Dr. De Chavez earned his Ph.D. and M.Sc. in Chemical Sciences and Engineering from Hokkaido University, both as a Monbukagakusho Scholar. His doctoral research focused on mechanocatalytic systems. He also holds a B.S. in Biochemistry from the University of the Philippines - Manila.

A significant contributor to open-source software, he actively develops for OpenMolcas, enhancing its performance for multiconfigurational methods. He also created OpenMechanochem, a Python module for mechanochemical simulations compatible with ASE , and TrajView, a molecular trajectory viewer application.

Dr. De Chavez has published research papers in reputable journals and presented at international academic conferences. His skill set includes programming in Python, R, FORTRAN, Bash, OpenMP, and MPI, alongside proficiency in various chemical software.