Molecular Modelling
Volledige vakbeschrijving
Molecular modelling is an important part of chemistry for any industry but more particularly the pharmaceutical industry. It helps with determining the shape of molecules and therefore prevent problems down the line when those molecules need to react. It is also possible to study the reactivity of molecules as well as understand the pathway of certain reactions by determining the shape of the transition state. During these skill sessions, you will be using a piece of software called Gaussian® in order to perform various calculations on system that would apply in real life situations, solve problems as well as assess the validity of certain models.Doelstellingen van dit vak
• To provide an understanding of what can be achieved using molecular modelling software • To evaluate the most appropriate basis sets to use to solve different problems • To perform calculations in order to extract various measurable (HOMO/LUMO, Transition states, energies, electron densities…etc) • To analyse calculation results to draw conclusion as to a reaction will proceed • To study transition states and their relevance in chemistryVoorwaarden
Prerequisite CHE3006Aanbevolen literatuur
Atkins, P., Friedman, R. Molecular Quantum Mechanics (5th ed.) Oxford University Press. Cramer, J. Essentials of Computational Chemistry – Theories and Models (2nd ed.) WileyPRA3018
Periode 1
2 sep 2024
25 okt 2024
Studiepunten:
2.5Coördinator:
Onderwijsmethode:
Skills, PBLEvaluatiemethoden:
Attendance, Assignment, Final paper