Research & Projects

Research Expertise

  • Computational chemistry
  • AI & Machine Learning
  • Materials Sciences, electrochemistry and surface sciences
  • Nonlinear Optics,
  • Vibrational and Electronic Spectroscopies
  • First Principle Calculations, Molecular Dynamics
  • Phase Field Crystal model, Monte Carlo Simulation, Microkinetic Modeling
  • High performance computing and software development
  • Data solutions for sciences
High Entropy Alloys structure generate with an Artificial Neural Evolution Algorithm

High Entropy Alloys structure generate with an Artificial Neural Evolution Algorithm

Research Interests

  • Accelerating Materials Discovery with AI

    • High entropy alloys
    • Mixed metal oxides

  • Computational design of Innovative Materials

    • Gas sensors for breath diagnosis
    • Storing Hydrogen in Metal Hydrides
    • Solid-state batteries
    • Na-ion batteries
    • Ammonia as Hydrogen carrier, Electrochemical NOx and N2 reduction, Electrochemical NH3 decomposition

  • Deep Learning

    • Graph Neural Network
    • Generative Model
    • Dynamics systems
    • Representations of molecules and materials for ML

  • Data solutions for sciences

    • Facilitate and standardize new innovative data solutions for science
    • Building agile and flexible digital infrastructure to allow autonomy and scalability

Hydrogen storage

Thermodynamic and kinetic modeling of hydrogen storage in high entropy alloys (HEAs) materials.

Accelerating materials development with ASE

Screening thousands of materials using active learning and automate tools such as Autonomous Simulation Executor (ASE).

Sensors for VOCs

Computational design of nanomaterial-based gas sensors for breath diagnosis.

Electronic and vibrational spectroscopy

Computational studies of electronic and vibrational spectroscopy to understand and develop of new materials and technologies.

Batteries

Solid-state batteries and sodium- and lithium-based batteries.

Machine learning and complex dynamic systems

The combination of these two areas has the potential to lead to new breakthroughs in a variety of fields, as well as ion and hydrogen diffusion in energy materials.

Electrochemical NH3 synthesis and NH3 fuel cells

  • Ammonia (NH3) as hydrogen carrier;
  • Electrochemical NOx and N2 reduction;
  • Electrochemical NH3 decomposition.