Center for Theoretical and Computational Chemistry
Department of Chemistry | University of Warwick
Danjo
De Chavez
Center for Theoretical and Computational Chemistry
University of Warwick, United Kingdom
I am a Marie Skłodowska-Curie Actions Postdoctoral Fellow at University of Warwick, working at the intersection of computational chemistry, quantum mechanics, and machine learning.
My research focuses on developing next-generation quantum chemical methods for multiscale simulations, including quantum embedding, orbital-free density functional theory, machine learning acceleration of simulations, and nonadiabatic molecular dynamics. I am passionate about building innovative algorithms and scientific software that enable more accurate and efficient chemical discovery.
I have held research appointments in the United Kingdom, Sweden, Japan, and Australia, and have contributed to major open-source software projects such as FHI-aims, OpenMolcas, and OpenMechanochem.
About Me
I am a computational chemist and scientific software developer specializing in electronic structure theory, machine learning, and multiscale chemical simulations.
My academic journey began with a BS in Biochemistry from University of the Philippines Manila, followed by MSc and PhD degrees in Chemical Sciences and Engineering from Hokkaido University as a Japanese Government (Monbukagakusho) Scholar.
Since then, I have worked internationally as a postdoctoral researcher and visiting scientist in Japan, Sweden, Australia, and the United Kingdom. My work has contributed to:
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Multiconfigurational quantum chemistry methods
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Embedding methods such as FDET/DFET
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Mechanochemistry simulations
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Machine learning for molecular property prediction
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Reinforcement learning for molecular design
I am also an active contributor to open-source scientific software and have developed tools such as:
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OpenMechanochem
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TrajView
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EmbASI
My long-term goal is to build scalable and intelligent computational tools that accelerate discoveries in chemistry, catalysis, and materials science.
Education
2018-2021
PhD Chemical Sciences and Engineering
Hokkaido University
After finishing my Master's at the same university, the Japanese government awarded me the Monbukagakusho Scholarship for my PhD studies and decided to accept it. I continued my research in computational chemistry focusing on mechanocatalytic phenomena. During my studentship, I developed computational tools and elucidated physical origins of mechanical activation in chemical reactions.
2016-2018
MSc Chemical Sciences and Engineering
Hokkaido University
After working as a university instructor for my alma matter, I received the Japanese Monbukagakusho Scholarship for research and eventually for my Master's degree. During my stay, I developed an original python code to incorporate external mechanical force to the electronic Hamiltonian in Gaussian. This enabled me to study mechanochemical hydrolysis of chtin which was published and chosen as Supplementary Cover of ACS Journal of Physical Chemistry A.
2008-2012
BS Biochemistry
University of the Philippines - Manila
My undergraduate coursework equipped me with the fundamental understanding of chemistry and biochemistry. I studied organic mechanisms of enzymatic catalysis to physical chemistry of protein folding. For my undergraduate thesis, I pursued computer aided drug discovery wherein I used homology modelling, small molecule data bases and molecular docking techniques to find novel anti-malaria drug leads.
Publications
I take pride in showcasing my cutting-edge research and scientific endeavors in computational and quantum chemistry. I have a number of publications encompassing quantum mechanical methods such as Hartree-Fock and post-HF methods, including MP2 and CASPT2 as well as computational investigations of molecular properties and reactivities.
