
Raul Santiago Piera
Postdoctoral Researcher
Curiosity starts science — hard work drives it forward.
Carrer de Jordi Girona, 20, Les Corts, 08034 Barcelona, Spain
Phone: +34 934 00 61 00 (extension: 437946)
Email: raul.santiago@iqac.csic.es
About Me
Hi, I am Raul
Hi, I’m a researcher and software developer passionate about exploring the intersection between chemistry, physics, mathematics, and programming. My journey began in theoretical and computational chemistry, and over time it evolved toward machine learning, artificial intelligence, and software development — fields that allow me to design smarter, data-driven tools for science. I hold a PhD in Theoretical and Computational Chemistry from the University of Barcelona, where my work focused on modeling molecular and magnetic materials using both quantum mechanics and AI-based approaches. During my PhD, I also gained experience teaching, mentoring students, and leading projects that blended fundamental science with modern computational techniques. Currently, I’m a Postdoctoral Researcher at the Institut de Química Avançada de Catalunya (IQAC-CSIC), working on the MELINA project. My research combines nanomedical chemistry with machine learning, developing predictive AI models and web tools for drug design and optimization. I collaborate closely with multidisciplinary teams to bridge in silico modeling and experimental nanomedicine. Beyond research, I love building web applications that integrate the AI/ML models I develop — turning abstract ideas into interactive, useful tools. I’m driven by curiosity, creativity, and the joy of learning something new every day.
Education
My studies have always been guided by curiosity. Chemistry taught me how to see the invisible structures of the world, and computer science showed me how to model them. Along the way, I learned that the most exciting discoveries happen when disciplines meet — and that’s where I’ve built my path.

Bachelor in Chemistry
Built a strong foundation in chemical science, with a focus on physical chemistry, mathematics, and computational methods.

Master in Computational Modelling
Specialized in molecular modeling and quantum chemistry, applying advanced computational tools to understand chemical systems.

PhD in Theoretical and Computational Chemistry
Researched the quantum-mechanical properties of molecular and magnetic materials, integrating machine learning and computational modeling to predict structure–property relationships.

Currently: Master in Artificial Intelligence
I’m expanding my expertise in AI and deep learning to develop smarter computational models and scientific applications.
Current Research
MELINA PROJECT
"Machine Learning and artificial Intelligence for NAnomedicines optimization."
The main objective of the MELINA project is to develop an artificial intelligence (AI) platform applied to nanomedicine in order to accelerate the design and development of new nanomedicines. In particular, it focuses on the use of artificial intelligence and machine learning (ML) to improve the synthesis, characterisation and biological evaluation of therapeutic nanoparticles, especially in the field of cancer treatment.



Founded by the MOMENTUM Program
Team Members
Ibane Abasolo
Principal Investigator
Permanent Researcher at IQAC

Sergi Vela
Co-Principal Investigator
Permanent Researcher at IQAC

Emma Reig
Coworker
PhD Student at IQAC

Publications
Through my publications, I aim to contribute to a growing body of knowledge that connects molecular science with artificial intelligence. My goal is to make research not only more efficient, but also more accessible and reproducible for the scientific community.
Latest Publication
"Rational design of organic diradicals with robust high-spin ground state based on antiaromatic linkers"
We designed fully organic diradicals using antiaromatic pentalene-based linkers and demonstrated, through quantum-chemical modeling, that these systems exhibit robust high-spin ground states. The study reveals how antiaromatic coupling enhances ferromagnetic interactions and stabilizes delocalized spin density, paving the way for lightweight organic magnetic materials.

Contact Me!
Raul Santiago Piera
Carrer de Jordi Girona, 20, Les Corts, 08034 Barcelona, Spain
Phone: +34 934 00 61 00 (extension: 437946)
Email: raul.santiago@iqac.csic.es


