cv

PhD in Computational Chemistry (Coupling of Modern Computational Techniques to Study the Oxygen Reduction Reaction)

• Computational chemistry and materials science PhD focusing on studying the Oxygen Reduction Reaction on platinum catalysts
• Collaborating with Johnson Matthey, a global leader in sustainable technologies

Master in Theoretical Chemistry

• First year, "Molecular Dynamics and Chemical Reactivity" at University of Lille, France
• Second year, "Advanced Spectroscopy in Chemistry" (ASC) via the Erasmus+ program at Jagiellonian University, Poland

Bachelor in Physics and Chemistry

Doctoral Research

• Developed a Grand-Canonical Monte Carlo code to predict catalyst oxidation
• Bridged the gap between thermodynamic and kinetic aspects of the Oxygen Reduction Reaction overpotential using ML models with fundamental chemistry principles
• Conceptualized research projects comparing state-of-the-art solvation models by computing electrode capacitances, workfunctions, and solvation energies at metal-electrolyte interfaces
• Partnered with Johnson Matthey for experimental validation of computational predictions
• Created a framework using combinatorial optimization to identify stable crystal structures for solid electrolytes

Graduate Research

• Developed framework to generate physically motivated initial configurations for solvent molecules in computational simulations
• Applied semi-empirical computational methods to predict water dissociation on TiO2 Rutile low-index surfaces
• Computed binding energies and workfunction changes upon adsorption of croconic acid on semi-conductor surfaces

Johnson Matthey Industrial PhD Fellowship

International Mobility Grant

Erasmus+ Scholarship for International ASC Master

Erasmus Fellowship for Research Internship

Merit Scholarship (Bourse de Mérite)

Quansino (Author) - github.com/quansino

• Created modular Monte Carlo Python code for sampling atomic configurations built upon ASE
• Developed following best coding practices with thorough unit-testing and comprehensive documentation

Atomic Simulation Environment (Developer) - gitlab.com/ase

• Contributed bugfixes and new functionalities such as molecular dynamics thermostats and I/O interfaces
• Familiar with the inner workings of this core computational chemistry library

Quantum Accelerator (Contributor) - github.com/quacc

• Implemented multiple recipes for DFT codes and increased compatibility with workflow engines (e.g., Parsl)
• Proficient with workflow engines enabling rapid deployment of large-scale concurrent workflows

Oxidation of Realistic Platinum Nanoparticles

• Video recording presented at JMAC, Warwick, UK

Unraveling the Oxidation of Realistic Platinum Nanoparticles using Linear Scaling DFT and Modern Forcefields

• Poster presented at CCP9, Chester, UK

Degradation of platinum nanoparticles by oxidation using coupled computational methods

• Poster presented at JMAC, Warwick, UK

Coupling of computational methods to study platinum based electrocatalysts under realistic conditions

• Poster presented at Psi-k Conference, Lausanne, Switzerland

DFT simulations comparing Oxygen Reduction Reaction mechanism on Platinum 111 surface and nanoparticles

• Short oral presentation & Poster at JMAC, Warwick, UK

DFT simulations comparing Oxygen Reduction Reaction mechanism on Platinum 111 surface and nanoparticles

• Poster presented at UKCC, Loughborough, UK

ONETEP Masterclass

• Provided intensive one-on-one mentoring to graduate students implementing ONETEP DFT code
• Designed and delivered a comprehensive course on scientific Python programming and ASE-ONETEP interface

CHEM2034: Digital Chemistry

• Collaborated on developing educational Jupyter Notebook implementing numerical solutions to the Schrödinger equation
• Provided one-on-one mentoring during workshops

CHEM2025: Introduction to Programming

• Mentored students during practical Python workshops