Research
Photochemical Reactions
Modelling photochemical processes is far more challenging than computing ground state properties. Due to their very fast timescales (on the order of ~fs-ps), light-induced reactions are highly dynamical, non-equilibrium processes. I use GPU-accelerated multiconfigurational electronic structure theory coupled to ab initio multiple spawning to describe the natural evolution of both the nuclear and electronic degrees of freedom that govern the photorelaxation process. I have studied the photochemical behavior of several molecular photoswitches, suggesting new elements for the rational design of novel generations of chromophores with improved features.
Relevant Publications: [16], [18], [24], [27], [28]
Reaction Discovery
Chemistry is mostly about discovering new molecules, determining their properties and characterizing chemical pathways. While the past was mainly dominated by heuristics and specialist chemical knowledge, the future will be monopolized by automated workflows for reaction discovery and refinement of the discovered paths. Various discovery-based methods have been proposed for characterizing the reaction space using ab initio molecular dynamics. Recently, I proposed a modular workflow for blind reaction discovery and determination of reaction paths using enhanced sampling techniques. My approach is based on a collective variable derived from spectral graph theory and on the explore variant of the OPES method to drive reaction discovery runs. This workflow requires minimal user input and extends the power of ab initio molecular dynamics to explore and characterize the reaction space. With this method I have investigated photomechanical switches, enzymatic processes and reactions relevant in atmospheric chemistry.
Relevant Publications: [26], [29], [31]
Natural User Interfaces for Quantum Chemistry
Quantum chemistry software typically requires coding expertise to install and run the software, specialized knowledge to prepare input files and parse the output, and access to high-performance computing resources. This results in a high barrier to entry for non-expert users. The recent ML-driven advances in image and speech recognition offer new routes to input molecular structures and initiate calculations. I combine these tools with cloud-based GPU-accelerated quantum chemistry and extended reality visualization to build a series of interactive quantum chemistry packages. These tools can compute quantum mechanical properties in real-time from hand-drawn structures or voice input. Try them now!
Relevant Publications: [23], [25], [30]
Computational Catalysis
