Prof. Paul Ayers and Dr. Farnaz Heidar-Zadeh Visit for Research Exchange and Seminar

Professor Paul W. Ayers of McMaster University in Canada, along with Dr. Farnaz Heidar-Zadeh from Queen’s University, Canada, visited Professor Esteban Vöhringer-Martinez’s research laboratory for a research stay lasting two weeks in December 2024. This visit will serve as a platform for scientific exchange and collaboration, focusing on the development of quantum chemistry software under the QCDevs organization and on sophisticated multi-reference electronic structure techniques aimed at describing spin-crossover reactions.

During their visit, they conducted a collaborative seminar named “New and Old Perspectives on Multireference Quantum Chemistry & A Variational Dipole-Constrained Atoms-in-Molecules Partitioning Method” at the Faculty of Chemical Sciences, Universidad de Concepción. Their presentation covered recent progress in multireference quantum chemistry, which is essential for the precise depiction of complex electronic systems, along with the creation of an innovative dipole-constrained partitioning technique that offers new ways to develop ab-initio force field and machine learned potentials to describe molecular interactions.

In addition to their visit to the Vöhringer Lab, the trip encouraged dialogues with QCMM researchers covering subjects such as computational tools for reactivity studies and advancements in density functional theory and wavefunction-based methods. Dr. Heidar-Zadeh, a prominent developer of Chemtools, provided insights into computational methods for examining chemical reactivity. Meanwhile, Prof. Ayers, a renowned figure in theoretical chemistry with over 250 publications, offered significant perspectives on mathematical and numerical techniques for analyzing electronic structures.

The visit bolstered global partnerships involving Prof. Vöhringer-Martinez Max-Planck Laboratory for Computational Biophysical Chemistry and prominent research teams in Canada. This development opens up fresh possibilities for collaborative projects and the sharing of expertise in the fields of theoretical and computational chemistry.