Group Projects

Group 1: The Fock-ing Computational Chemists (Mike & Graeme)
Project #1: Ab Initio Study of the Thio-Ene Reaction. 1. The Enophile Substituent Effect.
Peer Review Evaluation=88 Summa Cum Laude
Project #2: Intermolecular Dimerization Energies:
MP2/6-311G** Calculations of the Dimerization of Chlorobenzene..
Peer Review Evaluation=88.5 Summa Cum Laude


Group 2: Nitrosamine (Wenge & Jianzheng)
Project #1: Ab initio Computational Study of the Stereocontrolled
Intramolecular Hetero-Michael Addition to 2,3-Disubstituted Tetrahydropyrans.
Peer Review Evaluation=83 Cum Laude
Project #2: Ab initio Investigation of Intermediate Dissociation Modes
in Nitrosation of Imidazoline and Oxazoline.
Peer Review Evaluation=81.5 Cum Laude


Group 3: The Hueckelberries (Bruce & Sang)
Project #1: An ab Initio theoretical study about the dimerization of
cyclobutadiene using CASSCF computational methods.
Peer Review Evaluation=82 Cum Laude
Project #2: EHMO study of the charge distribution in [AuL]3NNR2+
as a function of the N-N-Au angle
Peer Review Evaluation=80 Cum Laude


Group 4: The Hamiltonophiles (Leonid & Lixin)
Project #1: Experimental and Computational Studies of the Structures
and Energetics of Cyclooctatetraene an Its Derivatives
Peer Review Evaluation=83 Cum Laude
Project #2: Ab initio investigation of reaction between 1,2-dithiolan-3-one 1-oxide and thiol:
studies related to the mechanism of action of antitumor antibiotic leinamycin..
Peer Review Evaluation=85 Summa Cum Laude


Group 5: O-Methylation (Emma & Hongbin)
Project #1: Use of Becke3LYP in the Determination of the Structure of o-Benzyne.
Peer Review Evaluation=83 Cum Laude
Project #2: Use of Unrestricted Hartree Fock Computational Theory
in the Investigation of the Activation Pathway of Dimethylnitrosamine
Peer Review Evaluation=83.3 Cum Laude