Project Title: Computational chemistry to calculate the physical properties of organic molecules for biomedical and energy applications
Research overview. Méndez’s lab uses computational chemistry to calculate the physical properties of organic molecules with the aim of determining which compounds are most likely to be successful in solar energy and biomedical applications.
Recently we published correlations between experimental redox potentials and calculated molecular orbital energies for a series of small organic molecules in aqueous solution were the effect of implicit and explicit solvent models were explored: https://doi.org/10.1007/s00894-020-4331-x
Currently we are working on:
Techniques. Computational chemistry tools.
Skills. The students will learn how to set up an analyze molecular modelling calculations and basic programing using Python.
Webpage. https://www.researchgate.net/profile/Dalvin_Mendez-Hernandez2
Recently we published correlations between experimental redox potentials and calculated molecular orbital energies for a series of small organic molecules in aqueous solution were the effect of implicit and explicit solvent models were explored: https://doi.org/10.1007/s00894-020-4331-x
Currently we are working on:
- the calculation of solvation and binding energies of amphiphilic molecules in relevance to their capability of forming micelles under different physical conditions, and
- the computational characterization of electron paramagnetic resonance signals from natural and bio-inspired photochemical reactions centers.
Techniques. Computational chemistry tools.
Skills. The students will learn how to set up an analyze molecular modelling calculations and basic programing using Python.
Webpage. https://www.researchgate.net/profile/Dalvin_Mendez-Hernandez2