89th Canadian Chemistry Conference Abstracts


Physical, Theoretical and Computational Division

Sunday AM

PT4CC-Highland 8

Computational Methods in Drug Design (Joint with BM) (joint with BM3)

Organizer(s) - Donald Weaver
Chair(s) - Donald Weaver, Jack Bikker

08:00 Joint with Biological and Medicinal Chemistry Division - See BM3

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Richard Puddephatt in CC-Port Royal C1

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Vlad Zamlynny, David Harrington

08:40 Joint with Analytical Chemistry Division - See AN5

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Richard Puddephatt in CC-Port Royal C1

PT6DH-Baronet 1,2,3

Energy Storage and Conversion (Joint with MT) (joint with MT2)

Organizer(s) - Josef Zwanziger, Mary Anne White and Jeff Dahn
Chair(s) - Jeff Dahn

08:40 Joint with Materials Chemistry Division - See MT2

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Richard Puddephatt in CC-Port Royal C1

PT7CC-CornwallisSuite

Large Scale Canadian Science Opportunities (Joint with MT) (joint with MT5)

Organizer(s) - Peng Zhang
Chair(s) - Peng Zhang

09:00 Joint with Materials Chemistry Division - See MT5

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Richard Puddephatt in CC-Port Royal C1

PT12DH-Baronet 6

General

Organizer(s) - Josef Zwanziger
Chair(s) - Dale Keefe

08:00 00108 The Role of Water in Intermolecular Proton Transfer Reactions Siwick B.J., Bakker H.J.
08:20 00109 Enol Formation from Simple Aldehydes and Ketones by Charge-Transfer Ionization/Neutralization in Low-Temperature Matrices West B.J., Robinson M.M., Thompson M.G.K., Parnis J.M.
08:40 00110 Chiral Resolution in Two-Dimensional Racemic Systems Paci I., Ratner M.A., Szleifer I.
09:00 00111 Chiral Stability in Solution: Effects of Decoherence and Intermolecular Interactions Han H., Wardlaw D.
09:20 00112 Prediction of Fibrinogen Adsorption for the Library of Biodegradable Polyarylates: Combined Computational Modeling Approach Gubskaya A., Knight D., Kohn J. WITHDRAWN
09:40 Coffee Break
10:00 00113 Sacrificial Hydrogenation of Ethene Involving Neutral First-Row Transition Metal Atoms Thompson M.G.K., Parnis J.M.
10:20 00114 Chemical Force Microscopy of Alkyl Monolayer Derivatized Silicon (111) Surfaces Goel V., Mengistu T.Z., Morin S., Horton J.H.
10:40 00115 Application of DFT Methods to the Thermochemistry of Organic Reactions: Advisable? Viswanathan B., Brittain D.R.B., Izgorodina E.I., Coote* M.L.
11:00 00116 Infrared and Raman Spectra of Asphaltenes and Model Compounds Schmidt K.J., Michaelian K.H., Shaw J.M., Lastovka V.
11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Richard Puddephatt in CC-Port Royal C1


Sunday PM

PT4CC-Highland 8

Computational Methods in Drug Design (Joint with BM) (joint with BM3)

Organizer(s) - Donald Weaver
Chair(s) - Donald Weaver, Jack Bikker

13:40 Joint with Biological and Medicinal Chemistry Division - See BM3

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Christopher Brett, Peter Pickup

13:40 Joint with Analytical Chemistry Division - See AN5

17:00 End of Session

PT6DH-Baronet 1,2,3

Energy Storage and Conversion (Joint with MT) (joint with MT2)

Organizer(s) - Josef Zwanziger, Mary Anne White and Jeff Dahn
Chair(s) - Gillian Goward

13:40 Joint with Materials Chemistry Division - See MT2

16:40 End of Session

PT7CC-CornwallisSuite

Large Scale Canadian Science Opportunities (Joint with MT) (joint with MT5)

Organizer(s) - Peng Zhang
Chair(s) - Astrid Jurgensen

13:40 Joint with Materials Chemistry Division - See MT5

17:00 End of Session


Monday AM

PT2CC-CornwallisSuite

Atmospheric Chemistry: A Canadian Perspective (Joint with EN) (joint with EN2)

Organizer(s) - John Roscoe
Chair(s) - James Donaldson, Richard Bowles, John Roscoe

09:00 Joint with the Environment Division - See EN2

11:20 End of Session

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Sharon Roscoe, Robert Hillman

08:40 Joint with Analytical Chemistry Division - See AN5

11:40 End of Session

PT6DH-Baronet 1,2,3

Energy Storage and Conversion (Joint with MT) (joint with MT2)

Organizer(s) - Josef Zwanziger, Mary Anne White and Jeff Dahn
Chair(s) - Josef Zwanziger

08:20 Joint with Materials Chemistry Division - See MT2

11:40 End of Session


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 00748 Post-Hartree-Fock Density-Functional Correlation Models Becke‡ A.D., Johnson E.R.
13:40 00749 Van der Waals Interactions from the Exchange Hole Dipole Moment Johnson E.R., Becke A.D.
14:00 00750 Tetramers of Formic Acid Thakkar‡ A.J., Karpfen A.
14:20 00751 Cooperativity and Proton Transfer in Hydrogen-Bonded Triads Mó‡ O., Yáñez M., del Bene J., Alkorta I., Elguero J.
14:40 00752 Chemical Enhancement in Surface-Enhanced Raman Scattering Wong‡ M.W.
15:00 Coffee Break
15:20 00753 Characterizing the Importance of DNA Nucleobase Interactions in DNA Repair Wetmore‡ S.D., Hunter K.C.
15:40 00754 Radiation Induced DNA Damage: Recent Results from Computational Modelling Zhang R.B., Eriksson‡ L.A.
16:00 00755 A Computational Investigation on the Catalytic Mechanism of the Hepatitis Delta Virus Ribozyme Gauld‡ J.W., Liu H., Robinet J., Ananvoranich S.
16:20 00756 Theoretical Study of a Biochemical Reaction Pathway: Searching for an Optimum DFT Approach Wright‡ J.S., Chepelev L.
16:40 End of Session

PT2CC-CornwallisSuite

Atmospheric Chemistry: A Canadian Perspective (Joint with EN) (joint with EN2)

Organizer(s) - John Roscoe
Chair(s) - James Donaldson, Richard Bowles, John Roscoe

13:20 Joint with the Environment Division - See EN2

17:00 End of Session

PT3CC-Highland 7

Biophysical Chemistry

Organizer(s) - Gonzalo Cosa and Paul Wiseman
Chair(s) - Gonzalo Cosa

13:20 00757 Deconstructing the Cell-Biomaterial Interface: Lessons and Challenges in Vascular Tissue Engineering and Targeted Delivery Wong‡ J.Y.
14:00 00758 Fluorescent Labelling of Specific Proteins in Living Cells Keillor‡ J.W., Campos-Reales N.B., Guy J., Girouard S., Michnick S.W.
14:40 00759 Quantifying Protein Expression Levels in an Unregulated System McMillen D.R., Mazumder M., Movva A., Lim L.H.
15:00 Coffee Break
Chair(s) - Jeffrey Keillor

15:40 00760 Biomolecular Recognition Dynamics O'Neill‡ M.A.
16:20 00761 Development of New Fluorescent Strategies to Study Supramolecular Interactions in Lipid Membranes Cosa G.
16:40 00762 Configurational Transitions Induced by Mechanical External Stretching of Polymer Chains Arteca G.A.
17:00 End of Session

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Jacek Lipkowski, David Shoesmith

13:00 Joint with Analytical Chemistry Division - See AN5

17:00 End of Session

PT6DH-Baronet 1,2,3

Energy Storage and Conversion (Joint with MT) (joint with MT2)

Organizer(s) - Josef Zwanziger, Mary Anne White and Jeff Dahn
Chair(s) - Peter Strasser

13:00 Joint with Materials Chemistry Division - See MT2

17:00 End of Session

PT9CC-Highland 8

NMR of Biological Molecules (Joint with BM and OR) (joint with BM8)

Organizer(s) - David Jakeman
Chair(s) - David Jakeman

13:00 Joint with Biological and Medicinal Chemistry and Organic Chemistry Divisions - See BM8

16:40 End of Session

PTPCC-Port Royal D,E

Posters

Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger

From 17:00 until 19:00

See posters in other divisions with which there are joint symposia

17:00 00763 Relativistic Calculations on AgH and AuH in Cylindrical Harmonic Confinement Lo J., Klobukowski M.
17:00 00764 A Density Functional Theory Study of the Mechanisms of Pyrrole Formation in the Knorr and Paal-Knorr Pyrrole Syntheses Mothana B., Boyd R.J.
17:00 00765 An Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides Whittleton S.R., Boyd R.J., Grindley T.B.
17:00 00766 Ab Initio Studies of Heavy Metal Oxides Albrecht L., Zwanziger J.W.
17:00 00767 A Density Functional Study on the Complexes of Amino Acids with Silver and Gold Clusters Pakiari A.H., Jamshidi Z.
17:00 00768 Development of STO-NG Basis Sets for Z>54 Pye C.C., Mercer C.J.
17:00 00769 Raman and ab initio Study of Beryllium Hydration in Aqueous Solution Pye C.C., Rudolph W.W.
17:00 00770 Cadmium Hydration: Hexacoordinate, Heptacoordinate, or Both? Pye C.C., Rudolph W.W., Tomney M.R.
17:00 00771 Raman and ab initio Study of Oxalate Hydration in Aqueous Solution Pye C.C., Rudolph W.W.
17:00 00772 Raman and ab Initio Study of the Hydration of Carbonate and Hydrogen Carbonate in Aqueous Solution Pye C.C., Rudolph W.W., Little V.R., Tian Y., Fan C.
17:00 00773 Solvated Electrons: An Atoms in Molecules Theory Investigation Taylor A., Matta C.F., Boyd R.J.
17:00 00774 Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics Pearson J.K., Boyd R.J.
17:00 00775 An Atomic Basis for the Barrier to Rotation Around the Carbon-Carbon Single Bond in 1-Fluoro-2-[(Z)-2-fluorovinyl]benzene Castillo N., Matta C.F., Grabowski S., Boyd R.J.
17:00 00776 Excess Electron Binding by the Acetonitrile Dimer: A Theoretical Study Timerghazin Q.K., Peslherbe G.H.
17:00 00777 Parameterization and Assessment of Pseudoatomic Orbitals for Tight-Binding Density Functional Theory Calculations Mosey N.J., Gerbasi D., Woo T.K.
17:00 00778 Unimolecular Decomposition Pathways of Hydrohaloethers: A Density Functional Theory Study Martell J.M.
17:00 00779 Modelling the Reaction Mechanisms for Redox Regulation of Protein Tyrosine Phosphatase 1B (PTP1B) Activity Liu N., Boyd R.J.
17:00 00780 Radiationless Decay of Higher Excited Electronic States of Metalloporphyrins: Violation of the Energy Gap Law Liu X., Velate S., Steer R.P.
17:00 00781 A Comparative Study on the Binding of Divalent Metal Ions to Calcium-Free Peroxidase Nazari K., Kelay V., Mahmoudi A., Moosavi-Movahedi A.A.
17:00 00782 Low-Temperature Rotating Sample Accessory for FT-Raman Spectroscopy Schmidt K.J., Michaelian K.H., Shaw J.M.
17:00 00783 Kinetic Modeling and Morphological Characterization of an Aerosol from Ethane Aleman Milan G., Pacey P.D.
17:00 00784 Fluorescence and Host Properties of Methoxy Nanoballs Boland P.G., Wagner B.D.
17:00 00785 Computational Investigation of the Catalytic Mechanism of LpxC Robinet J., Gauld J.W.
17:00 00786 Excess Molar Volumes and Spectroscopic Studies for the Binary Mixtures of Alkoxyethanols with Amides/Amines at 298.15K Bhardwaj R.K., Pal A.
17:00 00787 Electrodilatometry and its Relation to other Nonlinear Techniques Rappon M.
17:00 00788 Inner Shell Excitation Spectroscopy of Small Alkynes Yang L., Neville J.J., Perumal A.M., Regier T., Coulthard I.
17:00 00789 Core Excitation Spectroscopy and Photo-Fragmentation Dynamics of N-Heterocycles Odoh S.O., Neville J.J.
17:00 00790 Oscillatory Behavior in the Resorcinol - Bromate Reaction Harati M., Wang J.
17:00 00791 Ultrafast Dynamics of Zinc Tetraphenylporphyin Investigated by Fluorescence Upconversion Velate S., Steer R.P.
17:00 00792 Orientations of the Principal Axes of the Phenyl Radical's Spin Hamiltonian Tensors: Their Role in the Radical's Magnetic Inequivalency Mattar S.M.
17:00 00793 Effect of the g Tensor Anisotropy on the Electron Paramagnetic Resonance Intensities of Partially Oriented Bis(biuretato)cuprate(II) Dianions Adsorbed on Cellulose in a TE01d Dielectric Resonator Mattar S.M.
17:00 00794 The Roles of Restricted Rotations, Geometry and the Solvent in Accurately Computing the 2,2-Diphenyl-1-picrylhydrazyl g Tensors Mattar S.M., Sanford J.
17:00 00795 Dissociation Dynamics of Core Excited CO2 Fan Y., Neville J.J.
17:00 00796 One-Photon and Two-Photon Spectra of 1,2-Dibromoethylene Shi W., Dimov S., Hu X.K., Lipson R.H.
17:00 00797 Cucurbit[7]uril Complexation Induced Fluorescence Switches of Aromatic Amines: Inhibition of the Excited-State Proton Transfer Macartney D.H., Wang R., Yuan L.
17:00 00798 Diagnostics of the Decomposition of Silacyclobutane on a Hot Filament by in-situ Vacuum Ultraviolet Laser Single Photon Ionization Shi Y.J., Lo B., Li X., Eustergerling B.D., Tong L.
17:00 00799 Gas-Phase Chemistry in the Hot-Wire Decomposition of Silane and Ammonia Eustergerling B.D., Li X., Shi Y.J.
17:00 00800 Excited-State Dynamics and Photoinduced Electron-Transfer Processes of Dendritic Ruthenium Complexes and Dendrimers with a tris-Methyl Viologen Core Myron B.D., Thompson D.W., El-Boubbou K., Ghaddar T.
17:00 00801 Breaking Single-Crystal and Ultrananocrystalline Diamond Paci J.T., Belytschko T., Schatz G.C.
17:00 00802 Standard Partial Molar Volumes of Aqueous Cyclic Amines at Temperatures up to 350¸C Bulemela E., Tremaine P.
17:00 00803 Substituent Effects on Dynamics at Conical Intersections: a,b-Enones Lee A.M.D, Ullrich S., Ho M.-L., Lee S.-J., Cheng B.-M., Shaffer J.P., Zgierski M.Z., Chen I.-C., Stolow A.
17:00 00804 Intramolecular Excited State Dynamics in Bichromophoric Coumarin-Naphthol Molecular Assemblies Kendall J., Inder P., Edwards M., Giddings S., Myron B.D., Merschrod S. E.F., Bodwell G.J., Thompson D.W.
17:00 00805 High Resolution Visible Laser Spectroscopy of Strontium Monomethoxide Adam A.G., Hopkins W.S., Linton C., Read A.G., Tokaryk D.W.
17:00 00806 Investigating Hydrocarbon Reactivity with Oxidized Si (111) Mischki T.K., Donkers R.L., Eves B.J., Lopinski G.P., Wayner D.D.M.
17:00 00807 High Resolution Laser Spectroscopy of Rhodium Monophosphide Adam A.G., Slaney M.E., Downie L.E., Li R., Balfour W.J.
17:00 00808 The Interference of Anions with ESIPT in 2,5-Bis-(1H-benzoimidazol-2-yl)-benzene-1,4-diol. El-Dali A.A., Li H., Thompson D.W.
17:00 00809 X-ray Photoelectron Spectroscopy of Modified Polymer Substrates Goel V., Oleschuk R.D., Horton J.H.
17:00 00810 UV-A Photochemistry of the Pesticide Azinphos-Methyl Yeasmin L., Wagner B.D.

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 00916 Addition by Subtraction in Coupled-Cluster Theory: The nCC Heirarchy Bartlett‡ R.J., Musial M.
09:00 00917 The Curvature and Extent of the Conical Intersection Seam: Implications for Photochemistry Robb‡ M.A.
09:40 Coffee Break
10:00 00918 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 00919 Theoretical Studies of the Conformations and 19F NMR Spectra for Perfluoro-Octanesulfonates (PFOS) and Perfluoro-Octanesulfonamides (PFOSamides). Liu P., Goddard‡ J.D.
10:40 00920 Effects of Confinement on Molecular Structure, Spectra, and Reactivity Klobukowski‡ M., Lo J.M.H., Kadosh J.S.
11:00 00921 Calculation of MCD Spectra of Low-Symmetry Species with TDDFT Seth M., Ziegler T.
11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT2CC-CornwallisSuite

Atmospheric Chemistry: A Canadian Perspective (Joint with EN) (joint with EN2)

Organizer(s) - John Roscoe
Chair(s) - Jochen Rudolph

09:00 Joint with the Environment Division - See EN2

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Daniel Guay, Mario Morin

08:20 Joint with Analytical Chemistry Division - See AN5

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT6DH-Baronet 1,2,3

Energy Storage and Conversion (Joint with MT) (joint with MT2)

Organizer(s) - Josef Zwanziger, Mary Anne White and Jeff Dahn
Chair(s) - Brad Easton

08:20 Joint with Materials Chemistry Division - See MT2

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT8CC-Highland 10

New Applications in Microscopy and Microspectroscopy (Joint with AN) (joint with AN7)

Organizer(s) - Mark McDermott, Antonella Badia and Tanya Dahms
Chair(s) - Antonella Badia

08:20 Joint with Analytical Chemistry Division - See AN7

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT9CC-Highland 8

NMR of Biological Molecules (Joint with BM and OR) (joint with BM8)

Organizer(s) - David Jakeman
Chair(s) - David Jakeman

08:20 Joint with Biological and Medicinal Chemistry and Organic Chemistry Divisions - See BM8

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1

PT12DH-Baronet 6

General

Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger

08:00 00922 Nonlinear Dynamics in the Electrochemical Oxidation of 1,4-Hydroquinone Harati M., Wang J.
08:20 00923 Computational Study of the Deamination Reaction of Cytosine with H2O and OH- Almatarneh M., Flinn C., Poirier R.A.
08:40 00924 The Mechanical Properties of Single-Crystal and Ultrananocrystalline Diamond: A Theoretical Study Paci J.T., Belytschko T., Schatz G.C.
09:00 00925 The Influence of SO42- and S2O32- on the Optical Luminescence of Tb3+ in Aqueous Solution Jurgensen A., Heigl F., Sham T.K.
09:20 00926 Spectroscopic Ellipsometry Applied to Electrogenerated Cobalt Oxide Films Gallant D., Pézolet M., Simard S.
09:40 Coffee Break
10:00 00927 Nuclear Magnetic Resonance Spectroscopy of Solid Paramagnetic Metal Acetylacetonates Sidhu P.S., Aguiar P.M., Kroeker S.
10:20 00928 Experimental and ab initio Dipole Moment Derivatives of Benzene in the Liquid and Gas Phases Keefe C.D.
10:40 00929 Novel Interface of Laser and Muon Spin Spectroscopy: Applications in Studies of Radiation Chemistry, Free Radical Reaction Dynamics and Green Chemistry Ghandi K.
11:00 00930 Molecular Dynamic Studies of Heterogeneous Crystal Growth of sI Methane-Hydrate Vatamanu J., Kusalik P.G.
11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Ronald Kluger in CC-Port Royal C1


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 01144 Using Plane Waves and Gaussians in Molecular Quantum Chemistry Pulay‡ P.
14:20 01145 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 01146 The Photoelastic Effect in Simple Oxides Zwanziger J.W., Albrecht L.
15:00 Coffee Break
15:20 01147 Quantum Capping Potentials: A Tool for Efficiently Modeling Large Systems Using Small Clusters DiLabio G.A.
15:40 01148 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 01149 Comprehensive Study of Molecular Numerical Integration El Sherbiny A., Poirier R.A.
16:20 01150 Quantum Confinement Effects on Rydberg Molecules Lo J., Klobukowski M.
16:40 End of Session

PT3CC-CornwallisSuite

Biophysical Chemistry

Organizer(s) - Gonzalo Cosa and Paul Wiseman
Chair(s) - Hung-Wen Li

13:40 01151 Adhesion of Hyaluronan Functionalized AFM Tips at Calcium Oxalate Crystal Surfaces Grandbois‡ M.
14:20 01152 Protein Mechanics and Engineering at the Single Molecule Level Li‡ H.
15:00 Coffee Break
Chair(s) - Linda Johnston

15:20 01153 Single-Molecule Study of E. coli Homologous Recombinational Repair Enzymes Li‡ H.-W.
16:00 01154 Single-Molecule and Ensemble Characterization of Calcium-Ion Sensor Dyes Paige‡ M.F., Bagh S.
16:40 End of Session

PT5CC-Highland 11

Electrochemistry at the Edge (Joint with AN) (joint with AN5)

Organizer(s) - Sharon Roscoe and Vlad Zamlynny
Chair(s) - Mark Workentin, Benoît Marsan

13:40 Joint with Analytical Chemistry Division - See AN5

16:40 End of Session

PT8CC-Highland 10

New Applications in Microscopy and Microspectroscopy (Joint with AN) (joint with AN7)

Organizer(s) - Mark McDermott, Antonella Badia and Tanya Dahms
Chair(s) - Mark McDermott


REMINDER
13:40 Clara Benson Award Lecture presented by Françoise Winnik in DH-Baronet 1,2,3

14:20 Joint with Analytical Chemistry Division - See AN7

16:40 End of Session

PT10DH-Baronet 1,2,3

Surfactants, Micelles and Colloids (Joint with MT and MS) (joint with MS6)

Organizer(s) - Gerrard Marangoni
Chair(s) - Rom Palepu

13:40 Joint with Macromolecular Science and Engineering and Materials Chemistry Divisions - See MS6

13:40 Clara Benson Award Lecture presented by Françoise Winnik

16:40 End of Session

PT11CC-Mariner 3

The Future of Physical Chemistry Education (Joint with CE and MT) (joint with CE6)

Organizer(s) - Cynthia Goh
Chair(s) - Cynthia Goh

13:40 Joint with the Chemical Education and Materials Chemistry Divisions - See CE6

16:40 End of Session

PTPCC-Port Royal D,E

Posters

Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger

From 16:40 until 18:40

See posters in other divisions with which there are joint symposia

16:40 01155 A Kinetic Study on Denaturation of Jack-Bean Urease by Sodium n-Dodecyl Sulphate Nazari K., Mahmoudi A., Sadeghian L., Moosavi-Movahedi A.A.
16:40 01156 DNA Stability in the Presence of Dimethyltin Dichloride Nazari K., Moosavi-Movahedi A.A.
16:40 01157 Computational Study of Pattern Recognition and Pattern Formation by Block Copolymers Sabaye Moghaddam M., Chan H.S.
16:40 01158 A Computational Investigation of the Interactions Between Amino Acids and the Natural Nucleobase Uracil Hunter K.C., Millen A.L., Wetmore S.D.
16:40 01159 Calculated Cu(II)/Cu(I) Reduction Potentials of a Copper Bound His-His Dipeptide Rickard G.A., Raffa D.F., Rauk A.
16:40 01160 Molecular Dynamics Simulations Employing an Ensemble of Peptides Kaur K., Wong E.T., Bhattacharjee S.
16:40 01161 Molecular Dynamics Simulations of Interaction between Carnobacteriocin B2, a Type IIa Bacteriocin and its Immunity Protein Kaur K., Soliman W.
16:40 01162 Direct Evidence of the Cooperative and Competitive Role of SSB in the Formation of RecA/ssDNA Complex Li L.B.S., Goh M.C.
16:40 01163 Two-Photon Excitation Fluorescent Photobleaching Kinetics of Optically Trapped Liposomal Verteporfin: Oxygen Content and Liposome Size Dependencies Kelly N.M., Cramb D.T., Samkoe K., Fecica M., Campbell C.
16:40 01164 A Theoretical Study on the Mechanism of an Aminoacyl-tRNA Synthetase Liu H., Gauld J.W.
16:40 01165 Bioactive Surfaces: Controlling Structure in Bio-Inorganic Composite Films Merschrod S. E.F., Su N., Sun M., George E.M.
16:40 01166 Hydrolysis and Thiolysis Reactions of S-Nitrosothiols: A Computational Study Timerghazin Q.K., Peslherbe G.H., English A.M.
16:40 01167 Simulations of Model Transmembrane Peptides: Characterizing Hydrophobic Length Zlomislic M.R., Tieleman D.P.
16:40 01168 Examining the C-H Stretching Vibrations in Phospholipids: A DFT Investigation Welshman T.L., Gough K.M.
16:40 01169 The Study of Tryptophan Cage Protein Folding Using Molecular Dynamics Simulation Jalili S.
16:40 01170 Excited-State Structural Dynamics of Pyrimidine Nucleobases Loppnow G.R.
16:40 01171 Time-Resolved Thermodynamic Profiles for CO Photolysis from the Mixed Valence Form of Bovine Heart Cytochrome c Oxidase Larsen R.W.
16:40 01172 Computational Modeling and Molecular Dynamics Simulations of a Fragment of the Prion Protein N-Terminal Domain Containing Cu2+-bound via the Peptide Backbone: Can Backbone Binding Induce Localized b-Sheet Formation? Pushie M.J., Vogel H.J.

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 01348 The Lowest-Energy Structures of Radical-Cationic Amino Acids and Polypeptides Orlova G., Mineau P.C., Sutherland K.
08:40 01349 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 01350 An Atomic Basis for Vibrationless Bond Dissociation Enthalpies in Hydrocarbons Matta C.F., Castillo N., Boyd R.J.
09:20 01351 Atom Types in Proteins Bohórquez H.J., Suárez C.F.
09:40 Coffee Break
10:00 01352 Three-Electron Bonding Between Sulfur and Nitrogen: Theory and Experiment Rauk‡ A., Brunelle P.
10:40 01353 Mixing of Electronic States in Molybdenum Complexes Involved in Nitrogen Activation Yates‡ B.
11:00 01354 Sandwich-Like Complexes Based on the "All-Metal" Al42- Aromatic Ring Ugalde‡ J.M.
11:20 01355 Theoretical Studies of Actinide Inclusion Complexes with Different Macrocycles Shamov G.A., Schreckenbach‡ G.
11:40 End of Session

PT3CC-Highland 11

Biophysical Chemistry

Organizer(s) - Gonzalo Cosa and Paul Wiseman
Chair(s) - Paul Wiseman

08:00 01356 Measurement of Fast Dynamics in the Cell Interior Gratton‡ E.
08:40 01357 Understanding Interactions of Volatile Anesthetics with Model Membranes Swift J.L., Carnini A., Burger M., Harrison J., Shamrakov L.G., Leonenko Z., Cramb‡ D.T., Nguyen T.
09:20 01358 A Guide to Accurate Colocalization Measurements Comeau J.W.D., Costantino S., Wiseman P.W.
09:40 Coffee Break
Chair(s) - David Cramb

10:00 01359 Interaction of the Pro-Apoptotic Protein Bax with Lipid Membranes Satsoura D., Campbell C., Leber B., Andrews D., Fradin‡ C.
10:40 01360 Reduced Binding Affinity for Fluorescently Labeled Biomolecules Examined Using Two-Photon Excitation Fluorescence Cross-Correlation Spectroscopy Swift J.L, Cramb D.T
11:00 01361 S-Nitrosation of Biologically Important Thiols and Dithiols Chretien M.N., Roy J.-F., English A.M.
11:20 01362 Molecular Dynamics of the Alzheimer's Beta-Amyloid Peptide in Solution Llano J., Bachar M., Roy S., Brunelle P., Rauk A.
11:40 End of Session

PT8CC-CornwallisSuite

New Applications in Microscopy and Microspectroscopy (Joint with AN) (joint with AN7)

Organizer(s) - Mark McDermott, Antonella Badia and Tanya Dahms
Chair(s) - Tanya Dahms

08:00 Joint with Analytical Chemistry Divison - See AN7

11:20 End of Session

PT10DH-Baronet 1,2,3

Surfactants, Micelles and Colloids (Joint with MT and MS) (joint with MS6)

Organizer(s) - Gerrard Marangoni
Chair(s) - Peter Tremaine

08:20 Joint with Macromolecular Science and Engineering and Materials Chemistry Divisions - See MS6

11:40 End of Session


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 01470 New Density Functionals Applied to Old Problems Scuseria‡ G.E.
13:40 01471 Grid-Based Approaches to Quantum Chemistry Ayers‡ P. W.
14:20 01472 Orbital-Corrected Orbital-Free Density Functional Theory Zhou B.-J., Wang‡ Y.A.
15:00 Coffee Break
15:20 01473 Designing Molecules by Optimizing Potentials Yang‡ W.
16:00 01474 New Ways of Thinking about London Forces and Dispersion Gill‡ P.M.W., Crittenden D.L., O'Neill D.P.
16:40 End of Session

PT3CC-Highland 11

Biophysical Chemistry

Organizer(s) - Gonzalo Cosa and Paul Wiseman
Chair(s) - Antonella Badia

13:00 01475 Designing Photo-Controlled Peptides and Proteins Woolley‡ A.
13:40 01476 Exploring the Possibilities for Solution NMR in the Study of Membrane Protein Structure Goto‡ N.K., Shih S., Stoica I.
14:20 01477 Functional Imaging and Mapping of Membrane Dynamics and Structures Yip‡ C.M.
15:00 Coffee Break
Chair(s) - Christopher Yip

15:20 01478 Ceramide Modulation of Raft Domains in Supported Membranes Johnston‡ L.J., Ira
16:00 01479 Investigation of Main Phase Transitions in Supported Phospholipid Bilayers Badia‡ A., Goren M.
16:40 01480 Raman Spectroscopic Study of the Interaction of Lactoferricin B Derivatives with Model Cell Membranes Westwick H., Nowacka L., Quan B., Ianoul A.
17:00 End of Session

PT11CC-Mariner 3

The Future of Physical Chemistry Education (Joint with CE and MT) (joint with CE6)

Organizer(s) - Cynthia Goh
Chair(s) - Andre Bandrauk

13:00 Joint with the Chemical Education and Materials Chemistry Divisions - See CE6

17:00 End of Session


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