Modelling - Getting Móilín
Started
Introduction
Building and displaying molecules
Building and optimizing BF3
Building, optimizing
and displaying the Lone Pair in SF4
Reacting BF3
+ NH3
Building and
optimizing diborane, B2H6.
Calculating
Energy v.s. Distance Curves for F2 and "He2"
Calculating a bond
rotation energy profile for 1,2-Dibromoethane
Plotting the Molecular Orbitals of
Ferrocene
Stepwise Reaction
of Ethene with Br2
Carbohydrates
Glucose
Sucrose Starch Cellulose
Proteins
Amino acids,
Peptide bond and Proteins
Fats
Fatty acid Cholesterol Glycerides
DNA / RNA
Building
Blocks of DNA / RNA
Gamess
Animating
Vibrations and Orbital Plots using PC-Gamess (requires PC-Gamess)
Tinker
Thermal annealing of cyclohexane
derivatives (requires Tinker)
Ortex Operations
Ortex Introduction
Packing two unit cells of NaCl
Cubic and Hexagonal
Diamond.
Using
Octahedra to illustrate the structures
of Rutile, Anatase, and Brookite
The Structures of a-Quartz, b-Cristobalite and
b-tridimite.
Reassembling
a broken molecule (within an asymmetric unit)
Examining and Building a Lattice
Network
Solving a Crystal Structure
including ten sample data sets for teaching purposes.
Generating an X-ray powder diffraction pattern from a Shelx INS file
Predicting the crystal structure of o-tuluidinium chloride
Using an unknown
atom coordinate format
Problems and counter measures