Welcome to the Consta Computational Chemistry Lab

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Our research program aims to push the boundaries of chemistry by advancing the understanding of chemical mechanisms in small-scale volumes, particularly in systems with linear dimensions at the nano- and micro-scale. Because surface effects dominate at these length scales, interfacial chemistry constitutes a central focus of our work. A key topics of our research is the investigation of ion transport processes, as well as the conformational changes and charging mechanisms of macroions (e.g., proteins and nucleic acids) in droplets found in both natural and anthropogenic aerosols. We examine how chemical reactivity and physical properties evolve as a function of droplet size, spanning from micrometer-scale droplets down to nanometer dimensions. To address these challenges, we have developed a suite of multiscale modeling approaches that integrate continuum models, atomistic simulations, quantum ab initio methods, and numerical solutions of electrostatic equations.

A direct outcome of this research is the elucidation of physical and chemical processes occurring in atmospheric aerosols, providing guidance for experimental design and interpretation of experimental data. One of our major achievements has been deciphering the mechanism of electrospray ionization, a widely used technique often coupled with mass spectrometry. Key findings include the formation of Rayleigh jets in charged droplets; the emergence of distinct chemical environments within conical protrusions on highly charged droplet surfaces; the formation of an excess-charge surface layer, which serves as the droplet analogue of the electrical double layer; and the mechanisms governing the charging of proteins and nucleic acids.

We are looking for passionate new PhD students and Postdocs to join the team (more info) !