Seminar: May 9 | 4.00 p.m.-5.00 p.m. | Room 8.2.38
Nuno Bandeira, BioSystems and Integrative Sciences Institute (BioISI), Faculty of Sciences, University of Lisbon
An experimentalist’s guide to the computational toolbox
In this talk some points will be addressed with regards to what can and cannot be obtained from computational modelling techniques, particularly methods that are based on the electronic structure of molecules.
It is meant to provide awareness to those that perform chemical experiments of the full potential of electronic structure modelling, and also to some of the limits and caveats that must be taken into consideration before posing any question that may be answered through first principles.
A series of examples through case studies will be expounded detailing how reactivity can be explained at the molecular scale (thermochemistry, kinetics, redox potentials) to predicting an assortment of physical properties (mass spectrometry, NMR, optical spectroscopies, magnetometry, etc.).
