Summary:  Computational chemistry and materials science, modeling of chemical and biochemical systems using classical molecular dynamic, quantum mechanics and continuum models. Solvation and environment effects on protein structure and on catalysis and materials properties. Electrochemistry and electrocatalysis. Software development and machine learning applications to speed up simulations and screening of materials.

Minimum Classes: N/A

Projects:  Simulations of materials for electrocatalysis for energy or chemical applications (water splitting, CO2 reduction, production of chemicals). We can perform simulations on multiple materials in the same class and predict the best material for a specific task, using machine learning for speeding up simulations and screening. We can develop methods and software to simulate solvent effects and environment effects on the structure of biological molecules (proteins).

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