89th Canadian Chemistry Conference Abstracts



Monday PM

PT1CC-Highland 10

Ab initio Methods: Orbital and Plane Wave Methods

Organizer(s) - Russell Boyd and Josef Zwanziger
Chair(s) - Russell Boyd

13:00 00638 Post-Hartree-Fock Density-Functional Correlation Models Becke‡ A.D., Johnson E.R.
13:40 00570 Van der Waals Interactions from the Exchange Hole Dipole Moment Johnson E.R., Becke A.D.
14:00 01061 Tetramers of Formic Acid Thakkar‡ A.J., Karpfen A.
14:20 00065 Cooperativity and Proton Transfer in Hydrogen-Bonded Triads Mó‡ O., Yáñez M., del Bene J., Alkorta I., Elguero J.
14:40 00202 Chemical Enhancement in Surface-Enhanced Raman Scattering Wong‡ M.W.
15:20 00521 Characterizing the Importance of DNA Nucleobase Interactions in DNA Repair Wetmore‡ S.D., Hunter K.C.
15:40 00190 Radiation Induced DNA Damage: Recent Results from Computational Modelling Zhang R.B., Eriksson‡ L.A.
16:00 01264 A Computational Investigation on the Catalytic Mechanism of the Hepatitis Delta Virus Ribozyme Gauld‡ J.W., Liu H., Robinet J., Ananvoranich S.
16:20 00594 Theoretical Study of a Biochemical Reaction Pathway: Searching for an Optimum DFT Approach Wright‡ J.S., Chepelev L.

Tuesday AM

PT1CC-Highland 9

Ab initio Methods: Orbital and Plane Wave Methods

Organizer(s) - Russell Boyd and Josef Zwanziger
Chair(s) - Ajit Thakkar

08:20 00370 Addition by Subtraction in Coupled-Cluster Theory: The nCC Heirarchy Bartlett‡ R.J., Musial M.
09:00 00107 The Curvature and Extent of the Conical Intersection Seam: Implications for Photochemistry Robb‡ M.A.
10:00 00064 On the Existence and Lifetimes of Complexes between Neutral Systems and Dications Yáñez‡ M., Palacios A., Corral I., Martín F., Mó O., Maksic Z.B.
10:20 00266 Theoretical Studies of the Conformations and 19F NMR Spectra for Perfluoro-Octanesulfonates (PFOS) and Perfluoro-Octanesulfonamides (PFOSamides). Liu P., Goddard‡ J.D.
10:40 00604 Effects of Confinement on Molecular Structure, Spectra, and Reactivity Klobukowski‡ M., Lo J.M.H., Kadosh J.S.
11:00 00489 Calculation of MCD Spectra of Low-Symmetry Species with TDDFT Seth M., Ziegler T.

Tuesday PM

PT1CC-Highland 9

Ab initio Methods: Orbital and Plane Wave Methods

Organizer(s) - Russell Boyd and Josef Zwanziger
Chair(s) - Jim Wright

13:40 00207 Using Plane Waves and Gaussians in Molecular Quantum Chemistry Pulay‡ P.
14:20 01273 In silico Searcn for New Polymeric Nitrogen Materials with Plane Wave and Localized Basis Set Computations: From ab initio Molecular Dynamics to Genetic Algorithms Woo‡ T.K.
14:40 00326 The Photoelastic Effect in Simple Oxides Zwanziger J.W., Albrecht L.
15:20 01445 Quantum Capping Potentials: A Tool for Efficiently Modeling Large Systems Using Small Clusters DiLabio G.A.
15:40 00455 A Critical Assesment of the Importance of the k-Space Cutoff and the Fictitious Mass in Plane-Wave based Car-Parrinello Calculations of Time-Correlation Functions Iftimie R.
16:00 00328 Comprehensive Study of Molecular Numerical Integration El Sherbiny A., Poirier R.A.
16:20 00049 Quantum Confinement Effects on Rydberg Molecules Lo J., Klobukowski M.

Wednesday AM

PT1CC-Highland 9

Ab initio Methods: Orbital and Plane Wave Methods

Organizer(s) - Russell Boyd and Josef Zwanziger
Chair(s) - Josef Zwanziger

08:20 00542 The Lowest-Energy Structures of Radical-Cationic Amino Acids and Polypeptides Orlova G., Mineau P.C., Sutherland K.
08:40 00265 Twisted Amides: Characterization of their Electronic Structure and Analysis of their Activated Hydrolysis Lopez X., Mujika J.I., Eriksson L.A., Matxain J.M.
09:00 00733 An Atomic Basis for Vibrationless Bond Dissociation Enthalpies in Hydrocarbons Matta C.F., Castillo N., Boyd R.J.
09:20 00901 Atom Types in Proteins Bohórquez H.J., Suárez C.F.
10:00 00262 Three-Electron Bonding Between Sulfur and Nitrogen: Theory and Experiment Rauk‡ A., Brunelle P.
10:40 00253 Mixing of Electronic States in Molybdenum Complexes Involved in Nitrogen Activation Yates‡ B.
11:00 01364 Sandwich-Like Complexes Based on the "All-Metal" Al42- Aromatic Ring Ugalde‡ J.M.
11:20 00176 Theoretical Studies of Actinide Inclusion Complexes with Different Macrocycles Shamov G.A., Schreckenbach‡ G.

Wednesday PM

PT1CC-Highland 9

Ab initio Methods: Orbital and Plane Wave Methods

Organizer(s) - Russell Boyd and Josef Zwanziger
Chair(s) - Mariusz Klobukowski

13:00 00067 New Density Functionals Applied to Old Problems Scuseria‡ G.E.
13:40 00008 Grid-Based Approaches to Quantum Chemistry Ayers‡ P. W.
14:20 00442 Orbital-Corrected Orbital-Free Density Functional Theory Zhou B.-J., Wang‡ Y.A.
15:20 00634 Designing Molecules by Optimizing Potentials Yang‡ W.
16:00 00601 New Ways of Thinking about London Forces and Dispersion Gill‡ P.M.W., Crittenden D.L., O'Neill D.P.


Note: Both Scheduled and Unscheduled abstracts in this Symposium
are identified by Receipt (not Sequence) Number

Unscheduled Abstracts in this Symposium


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