Molecular modelling, 2012, Lecture 5

Feb 15, 201200:47:06Science & Medicine

The analysis of wave functions, including molecular orbitals, electrostatic potentials, QTAIM critical points, and the NCI method.

Related Episodes

Continue listening to more episodes from Chemistry enhanced podcasts, Imperial College London..

Feb 21, 2012 - 00:41:03

Two case studies involving the principles of stereochemical design

Feb 20, 2012 - 00:42:14

Cyclo-octane, trans-cyclo-octene, and atripisomerism. Caroyophyllene and biphenyls.

Feb 20, 2012 - 00:50:39

Transition state modelling; reaction coordinates and aromatic electrophilic substitution. Pyridine, conce...

Feb 15, 2012 - 00:49:45

Overview of quantum mechanical methods, the Hamiltonian, the best set and extrapolative methods.

Feb 15, 2012 - 00:44:31

The mechanics force field, how it is used to optimize molecular geometries, and a case study.

Feb 15, 2012 - 00:50:01

The techniques of molecular visualisation, and the sources of coordinates.

Feb 9, 2012 - 00:48:43

Conformational analysis of 3,4,5 and 6-membered rings.

Feb 7, 2012 - 00:41:34

General aspects of molecular modelling, including scales, coordinates, properties and reactivity.