Modelling Solution Chemistry for Transition Metal Complexes

Explore a 29-minute Lennard-Jones Centre discussion group seminar by Prof. Maren Podewitz from TU Wien on modelling solution chemistry. Delve into the challenges of accurately representing chemical reactions in solution through computational modeling. Examine how explicit solvent interactions can affect molecular structure and reactivity, particularly for transition metal complexes used as catalysts. Learn about recent advances in generating conformers of metal-containing compounds in solution and incorporating explicit solute-solvent interactions into quantum chemical microsolvation models. Gain insights from referenced studies in the Journal of Chemical Information and Modeling and Molecules. Recorded on November 6, 2023, this seminar offers valuable perspectives for researchers and students in computational chemistry and materials science.

Modelling Solution Chemistry