Quantum chemistry
I routinely use Kohn-Sham Density Functional Theory (DFT), wavefunction methods (e.g., Møller–Plesset perturbation theory and Coupled Cluster), and semi-empirical methods to understand reaction mechanisms, electronic structures, and thermodynamic properties of molecules. My experience encompasses a broad range of quantum chemistry calculations, including geometry optimization, transition state optimization, reaction modeling, solvation-free energy predictions, calculations of redox potentials, and detailed evaluations of molecular and atomic properties.
My proficiency extends to modeling chemical systems in realistic, solvated environments. I use explicit, implicit, and hybrid solvent models to accurately capture solvent effects on reaction mechanisms and energetics. I have successfully conducted large-scale quantum chemical calculations involving hundreds of thousands of molecular conformations.
Relevant projects#
Computational modeling of CO2 reduction by sodium borohydride#
We target the global quest for sustainable energy by benchmarking the impact of solvent model choices on the simulation of solvated reaction mechanisms, crucial for renewable energy catalysis. Centered on the CO2 reduction by sodium borohydride, this research navigates through the complexities of accurately modeling solvent effects in reaction mechanisms, a critical challenge in computational chemistry. We rigorously evaluate various solvent models against computational quantum chemistry and molecular dynamics simulations, establishing benchmarks that highlight the influence of solvent model selection on reaction outcomes. By providing clear benchmarks, our work empowers researchers to make informed choices about solvent models, paving the way for the design of efficient catalysts and advancing the field towards the goal of sustainable energy solutions.