Chemistry 164

Molecular Modeling and Structure

Miscellaneous Handouts and Figures

1) electron diffraction data for 2-chloroethanol

2) Jahn-Teller effect illustrated by structures of transition-metal complexes

3) mycotoxin structures calculated by molecular modeling

4) ab initio calculations of thermodynamic properties

5) comparison and validation of ab initio methods

6) NMR structure of homeodomain

7) properties calculable from molecular modeling

8) atomic units

9) grid search for acetyl acetone (acac)

10) useful formulae from statistical mechanics

11) molecular dynamics model for the relation of boiling point to structure

12) definition of isotopologue and isotopomer

last revised, 31 Jan. 2008