Basis Set Issues

• Gas phase dynamics of polar processes
• Unusually short and long C-C bonds
• Transition metal corannulene complex
• Preliminary metalloporphryn studies

Prediction of Properties

• Structure/MO's/Binding Energies
  • [18]Annulene Studies
  • [14]Annulene Studies
  • Preliminary metalloporphryn studies
• Spectroscopic Studies
  • Correlation of Empirical d(TMS) and Absolute NMR Chemical Shifts Predicted by Ab Initio Computations
• Aromaticity and Control in Dynamic Processes
  • Silabenzenes: Structure, Properties, and Aromaticity
  • Cyclohexatriene
  • Octatetriene

Effects of Solvation

• First Principles Implementation of Solvent Effects without Outlying Charge Error
• Ground State Gas and Solution Phase Conformational Dynamics of Polar Processes

Parallel Techniques

• Parallel GAMESS
• Parallel MOPAC