******* Saturday, July 19, 1997
4:15 PM Registration Desk Opens (Timms Centre)
5:00 PM Opening Social (Timms Centre)
******* Sunday, July 20, 1997
8:20 AM W.A.G. Graham (Associate Dean, Faculty of Science)
Opening Remarks
S e s s i o n 1-1. Chair: V.H. Smith
8:40 AM R.J. Boyd (Dalhousie)
History of computational chemistry in Canada
9:25 AM A.D. Becke (Queen's)
Systematic generation of density functionals
10:10 AM R e f r e s h m e n t B r e a k
10:30 AM E.R. Davidson (Indiana)
A comparison of conventional ab initio and DFT results for some
problems in structure, reactions and spectroscopy
11:15 AM D. Salahub (Montreal)
Density functionals in the hydrogen-bonding arena
12:00 AM L u n c h B r e a k
S e s s i o n 1-2. Chair: J. Wright
1:40 PM R. Kapral (Toronto)
Condensed phase reaction dynamics: Simulating reactions
when they occur once in a blue moon
2:25 PM G.N. Patey (UBC)
Computer simulation studies of fluids
with interesting phase transitions
3:10 PM R e f r e s h m e n t B r e a k
3:30 PM T.N. Truong (Utah)
Predicting kinetics of chemical reactions from first principles:
A robust and practical ab initio direct dynamics methodology
4:15 PM J.S. Tse (NRC)
First principles calculation of the electronic and structural
properties of condensed matters
5:00 PM Poster Session A
Evening Social
******* Monday, July 21, 1997
S e s s i o n 2-1. Chair: K. Edgecombe
8:40 AM H.F. Schaefer (Georgia)
Molecular anions: A wealth of important, uncharacterized systems
9:25 AM M. Head-Gordon (UCB)
A new approach to local electron correlation
using nonorthogonal orbitals
10:10 AM R e f r e s h m e n t B r e a k
10:30 AM P. Taylor (SDSC)
Gaussian-type geminal basis sets in quantum chemical calculations
11:15 AM M. Dupuis (PNL)
Spin multiplicities and ab initio methods: A comparative study
of molecular orbital theory and density functional theory
12:00 AM L u n c h B r e a k
S e s s i o n 2-2. Chair: D. Cameron
1:40 PM C. Bayly (Merck Frosst)
Predicting a ligand binding mode in cyclo-oxygenase-2
2:25 PM D.F. Weaver (Queen's)
Applications of large-scale computations to the design of
neurologic drugs
3:10 PM R e f r e s h m e n t B r e a k
3:30 PM D.A. Case (Scripps)
Quantum mechanical and molecular mechanical
approaches to aqueous solvation energetics
4:15 PM T.R. Cundari (Memphis)
Approaches to computer-aided design of f-element complexes
5:00 PM Poster Session B
Evening Social
******* Tuesday, July 22, 1997
S e s s i o n 2-1. Chair: P. Mezey
8:40 AM A.J. Sadlej (Lund)
Recent developments in nonsingular
twocomponent relativistic theories
9:25 AM K. Hirao (Tokyo)
Multireference based perturbation theory - Accuracy
and interpretation
10:10 AM R e f r e s h m e n t B r e a k
10:30 AM A.M. Chaka (Lubrizol)
Understanding the reactivity of chlorine with hydrocarbons
11:15 AM D.F. Feller (PNL)
How accurately can we compute molecular properties?
More lies, damned lies and statistics
12:00 AM L u n c h B r e a k
S e s s i o n 2-2. Chair: T.W. Dingle
1:40 PM R.J. Boyd (Dalhousie)
A density functional theory study of electron density
distributions and the electronic properties of molecules
2:25 PM D.P. Chong (UBC)
Accurate DFT calculation of core-electron binding energies
3:10 PM R e f r e s h m e n t B r e a k
3:30 PM P. Margl (Calgary)
Applications of density functional molecular dynamics in
homogeneous catalysis
4:15 PM O.N. Ventura (Montevido)
Theoretical study of oxygen fluorides
******* Wednesday, July 23, 1997
S e s s i o n 2-1. Chair: M. Barysz
8:40 AM J. Karwowski (Torun)
Statistical theory of atomic and molecular spectra
9:25 AM M.C. Zerner (Florida)
Environmental effects on molecular electronic spectroscopy
10:10 AM R e f r e s h m e n t B r e a k
10:30 AM M.A. Whitehead (McGill)
A computational study of nitrogen heterocyclic compounds:
Molecular mechanics, ab-initio and semi-empirical calculation
11:15 AM J.M. Coffin (IBM)
Computational Chemistry on the IBM SP
11:40 AM J. Himer (SUN)
High performance computing in computational chemistry
12:05 AM V.H. Smith (Queen's)
Closing Remarks
Return to 3rd CCCC