Abstracts CSC2008


Physical, Theoretical and Computational Division

Sunday AM

PT1Salon 12

Advances in Solid State NMR

Organizer(s) - Rod Wasylishen
Chair(s) - David Bryce

08:40 00090 NMR Approaches to Probing Phase Separation in Model Nuclear Waste Glasses Kroeker S., Aguiar P.M., Michaelis V.K., McKinley C.M.
09:20 00091 Solid State NMR Studies of Nanoconfined Materials *$Ratcliffe C.I., Desjardins P., Lang S., Ripmeester J.A., Zhou B.
09:40 Coffee Break
10:00 00092 14N Solid State NMR with Indirect Detection *$Gan Z.
10:40 00093 Deuterium NMR and Quantum Chemical Studies of Hydrogen Bonding in Solids *$Penner G.H., Webber R.
11:00 00094 Aurocyanides: Structural Insights from 13C and 15N Solid-State NMR Harris K.J., *Wasylishen R.E.
11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by John Vederas in Hall D

PT2Salon 5

Biological Mass Spectrometry (Joint with AN) (joint with AN3)

Organizer(s) - John Klassen and Liang Li
Chair(s) - Liang Li

08:00 Joint with AN3 - See AN3

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by John Vederas in Hall D

PT4Salons 13/14

Computational Approaches to Drug Design (Joint with BM) (joint with BM5)

Organizer(s) - Jack Tuszynski
Chair(s) - Jack Tuszynski

08:00 Joint with BM5 - See BM5

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by John Vederas in Hall D

PT8Salon 6

Protein NMR Spectroscopy (Joint with BM) (joint with BM6)

Organizer(s) - Leo Spyracopoulos
Chair(s) - Leo Spyracopoulos

08:00 Joint with BM6 - See BM6

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by John Vederas in Hall D

PT9Salons 15/16

Single-Molecule Measurements in Biological Chemistry (Joint with AN and BM)

Organizer(s) - Nancy Forde and Hongbin Li
Chair(s) - Nancy Forde

08:00 Joint with AN7 and BM7 - See AN7

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by John Vederas in Hall D


Sunday PM

PT1Salon 12

Advances in Solid State NMR

Organizer(s) - Rod Wasylishen
Chair(s) - Rob Schurko

13:20 00377 Advancements in Natural Abundance 33S MAS NMR of Solids Including Sensitivity Enhancements *$Jakobsen H.J.
14:00 00378 A Solid-State Multinuclear Magnetic Resonance Investigation of Ga- and In-Trihalide Triarylphosphine Adducts Chen F., Ma G., *Wasylishen R.E., Terskikh V.V., Cavell R.G.
14:20 00379 27Al 3Q MAS NMR of Aluminous Clinopyroxenes at 21.1 Tesla *$Flemming R.L., Pawsey S.
14:40 00380 First-Principles Calculations and Ultra-High Field Multinuclear Solid State NMR in Magnesium Sulfate Polymorphs *$Moudrakovski I.L., Ripmeester J.A.
15:00 Coffee Break
15:20 00381 New Hetero-Nuclear Recoupling and Homo-Nuclear Decoupling Sequences for Dipolar Interactions, Available for Ultra-Fast MAS in Solids *Amoureux J.-P.
15:40 00382 Recent Developments in and Application of Domain Filtering Methods for Fluorine Containing Materials *$Hazendonk P., Montina T., Borisov A.S.
16:00 00383 Solid-State NMR Investigations of Diselenoimidodiphosphinate Systems Demko B.A., *Wasylishen R.E.
16:20 00384 Refinement of Zeolite Crystal Structures Using Ultrahigh-Field Measurements and Ab Initio Calculations of 29Si Chemical Shift Tensors Brouwer D.H.
16:40 End of Session

PT2Salon 5

Biological Mass Spectrometry (Joint with AN) (joint with AN3)

Organizer(s) - John Klassen and Liang Li
Chair(s) - Liang Li

13:20 Joint with AN3 - See AN3

17:00 End of Session

PT4Salons 13/14

Computational Approaches to Drug Design (Joint with BM) (joint with BM5)

Organizer(s) - Jack Tuszynski
Chair(s) - Jack Tuszynski


REMINDER
13:20 Boehringer Ingelheim Award Lecture presented by Jamie Rich in Salon 11

14:00 Joint with BM5 - See BM5

16:20 End of Session


REMINDER
16:20 CCUCC Award Lecture presented by Vivian Yip in Salon 11

PT8Salon 6

Protein NMR Spectroscopy (Joint with BM) (joint with BM6)

Organizer(s) - Leo Spyracopoulos
Chair(s) - Leo Spyracopoulos


REMINDER
13:20 Boehringer Ingelheim Award Lecture presented by Jamie Rich in Salon 11

14:00 Joint with BM6 - See BM6

16:20 End of Session


REMINDER
16:20 CCUCC Award Lecture presented by Vivian Yip in Salon 11

PT9Salons 15/16

Single-Molecule Measurements in Biological Chemistry (Joint with AN and BM)

Organizer(s) - Nancy Forde and Hongbin Li
Chair(s) - Hongbin Li

13:20 Joint with AN7 and BM7 - See BM7


REMINDER
13:20 Boehringer Ingelheim Award Lecture presented by Jamie Rich in Salon 11

17:00 End of Session

PTPHall A

Posters

Organizer(s) - Wolfgang Jäger
Chair(s) - Wolfgang Jäger

From 17:00 until 19:00

17:00 00385 Angular Momentum Recoupling in NMR: Simplifying Rotation Matrix Products via Racah Algebra *$Siminovitch D.J. WITHDRAWN
17:00 00386 A Solid-State Phosphorus-31 NMR Investigation of Fe(g5-C5H5)(g5-P3[C-tBu]2) Bernard G.M., Eichele K., Nixon J.F., *$Wasylishen R.E.
17:00 00387 A Morphological Study of Poly[bis(triflouroexthoxy)phosphazene] (PBFP) Using High-Resolution 1H, 19F, 31P and 13C Solid-State Nuclear Magnetic Resonance Borisov A.S., Hazendonk P., Hayes P.G.
17:00 00388 Solid-State NMR Characterization of a Paramagnetic Metal Hexafluoroacetylacetonate Sidhu P.S., Aguiar P.M., *$Kroeker S.
17:00 00389 Characterization of the 51V NMR Parameters of {V(O)(ONMe2)2}2O Using Hyperbolic Secant Pulses Nakashima T.T., Teymoori R., *$Wasylishen R.E.
17:00 00390 Solid-State NMR and Computational Study of the Chlorine-35/37 Chemical Shift and Electric Field Gradient Tensors of a Series of Group 13 Chlorides Chapman R.P., Bryce D.L.
17:00 00391 Quantification of Water in the Nafion Membrane of an Operating Polymer-Electrolyte Membrane Fuel Cell Using Micro-MRI Wang M., Bergens S.H., *$Wasylishen R.E.
17:00 00392 Multiple Pulse Variable Excitation Angle Domain Selection Methods for Semi-Crystalline Fluoropolymers *Montina A.D., $Hazendonk P.

Monday AM

PT1Salon 12

Advances in Solid State NMR

Organizer(s) - Rod Wasylishen
Chair(s) - Scott Kroeker

08:40 00514 Direct NMR Detection of Alkali Metal Ions in Biological Solids Wu G.
09:20 00515 Characterization of the Niobate Species Formed During Synthesis: From Nb2O5 Grains to Microporous Na2Nb2O6H2O Fibers and NaNbO3 Cubes Kirby C.W., Yan Z., *$Huang Y., Zhou H., Frost R.L.
09:40 Coffee Break
10:00 00516 Solid-state 35Cl, 47/49Ti and 91Zr NMR Spectroscopy of Metallocenes Relevant in Heterogeneous Catalysis Rossini A.J., Hung I., Mills R.W., Briscoe G.A., *$Schurko R.W.
10:20 00517 Lithium-7 NMR in Oxides: Distinguishing between Quadrupolar and Dipolar Effects Michaelis V.K., Aguiar P.M., *$Kroeker S.
10:40 00518 Probing the Solid and Liquid State Local Structure of Ionic Liquid Salts with 35Cl, 79Br and 127I NMR Gordon P.G., Brouwer D.H., $Ripmeester J.A.
11:00 00519 Different Methods-One Solution? Structure of fd (f1,M13) Bacteriophage from X-Ray Fibre Diffraction, Solid State NMR, and CryoEM Marvin D.A., Symmons M.F., Scott W.R.P., *$Straus S.K.
11:20 00520 What Solid-State NMR Can Do for MRI *$Jerschow A., Regatte R.R.
12:00 End of Session

PT2Salon 5

Biological Mass Spectrometry (Joint with AN) (joint with AN3)

Organizer(s) - John Klassen and Liang Li
Chair(s) - John Klassen

08:00 Joint with AN3 - See AN3

12:00 End of Session

PT8Salon 6

Protein NMR Spectroscopy (Joint with BM) (joint with BM6)

Organizer(s) - Leo Spyracopoulos
Chair(s) - Leo Spyracopoulos

08:00 Joint with BM6 - See BM6

11:20 End of Session


REMINDER
11:20 Bernard Belleau Award Lecture presented by Andrew Woolley in Salon 11

PT9Salons 15/16

Single-Molecule Measurements in Biological Chemistry (Joint with AN and BM)

Organizer(s) - Nancy Forde and Hongbin Li
Chair(s) - Michel Grandbois

08:00 Joint with AN7 and BM7 - See AN7

11:20 End of Session


REMINDER
11:20 Bernard Belleau Award Lecture presented by Andrew Woolley in Salon 11

PT11Salon 1

General

Organizer(s) - Wolfgang Jäger
Chair(s) - Wolfgang Jäger

08:00 00521 Temperature Dependence of the Rate Coefficients for the Reactions of Br atoms with Iso-octane and Some Ethers *$Roscoe J.M., Wheeler M., Mills R.
08:20 00522 Isomerization of Cyclohexylium and the Subsequent Ring-Opening of Methylcyclopentylium Mackie I.D., Govindhakannan J., $DiLabio G.A.
08:40 00523 Equilibrium Quotients for Contact Ion-Pair Formation Based on Raman Spectroscopic Measurements and Apparent Molar Volumes for the Neutral Species MgSO40(aq) under Hydrothermal Conditions Madekufamba M., Trevani L.N., *Tremaine P.R.
09:00 00524 Free Radical and Radiation Chemistry in "Green Solvents", Ionic Liquids and Supercritical Fluids *$Ghandi K.
09:20 00525 Effects of pH and Dissolved Oxygen on Steady-State Water Radiolysis: Experiments and Model Analysis Joseph J.M., Choi B.S., Yakabuskie P., *Wren J.C.
09:40 Coffee Break
10:00 00526 Phase Transitions of Organics Confined in Mesoporous Silica *Lee J.A., $Huang Y.
10:20 00527 1D and 2D Nmr Investigations of the Interaction between Oppositely Charged Polymers and Surfactants *$Marangoni D.G., McLachlan A.A.
10:40 00528 Gas-Phase Chemistry in the Hot-Wire Chemical Vapor Deposition Process with Dimethylsilacyclobutane as a Precursor Gas Tong L., *Shi Y.J.
11:00 00529 Optical Waveguide Supported Cavity Ring-Down Spectroscopy Bescherer K., *$Loock H.-P., Barnes J., Kamino B., Dias S., Trefiak N., Tong Z.
11:20 00530 Investigation of the Effects of Water on Aggregation of Model Asphaltenes in Organic Solution Tan X.L., Fenniri H., Gray M.R.
11:40 00531 The Synthesis and Characterization of Pyrene and Bipyridine Derivatives as Models for Asphaltenes and Resins Tan X.L., Fenniri H., Gray M.R.
12:00 End of Session


Monday PM

PT1Hall D Foyer

Advances in Solid State NMR

Organizer(s) - Rod Wasylishen
Chair(s) - Gang Wu

13:20 00822 Can a Protein Bound Zn(II)-OH2 be Considered a Weak Acid? The Answer Will be Illustrated From our Work on Zinc Metalloproteins *Ellis P.D., Lipton A.S., Heck R.
14:00 00823 Recent Progress in Solid State NMR at Warwick: Low Gamma Nuclei, Double Angle Rotation and Dynamic Nuclear Polarisation Smith M.E.
14:20 00824 From Calcium to Cobalt: Solid-State NMR Characterization of Polymorphs and Catalysts *$Bryce D.L., Bultz E.B., Aebi D.
14:40 End of Session


Tuesday AM

PT3Salon 10

Computational and Theoretical Chemistry

Organizer(s) - Pierre-Nicholas Roy, Alexander Brown and Mariusz Klobukowski
Chair(s) - Pierre-Nicholas Roy

08:00 00911 Molecular Dynamics Simulation of the Interaction of Peptides with Nanoscale Chemical Heterogeneities on a Planar Substrate Soliman W., Kaur K., *$Bhattacharjee S.
08:20 00912 Computational Studies of CHXYZ:C6H6 Complexes *$Keefe C.D., Isenor M.
08:40 00913 Computational Studies of Unbridged Dizinc Compounds Hepperle S.S., *$Wang Y.A.
09:00 00914 Hydrogen Abstraction by OH on Fluorinated Ethyl Methyl Ethers White C.W., *$Martell J.M.
09:20 00915 Characterization of Weak Interactions between Protein and DNA Building Blocks *Wetmore S.D., Rutledge L.R.
09:40 Coffee Break
10:00 00916 Predicting New Inorganic Compounds *$Pyykko P.
10:40 00917 A Relativistic Generalisation of AIM, ZORA Treatment *$Anderson J.S.M., Ayers P.W.
11:00 00918 Density Functional Theory Simulations of the Infrared Spectra of Peptides Tzadu L., $Gough K.M.
11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Stan Brown in Hall D

PT5Hall D

Frontiers of Molecular Spectroscopy: A Symposium in Honour of Michael Gerry

Organizer(s) - Yunjie Xu and Wolfgang Jäger
Chair(s) - Jennifer van Wijngaarden

08:00 00919 Thirty Years of Fourier Transform Microwave Spectroscopy: A Personal View Maeder H.
08:20 00920 Characterization of the Bonding in Some Metal Compounds Using Microwave Spectroscopy Gerry M.C.L.
08:40 00921 The Weakly Bound H2 - HCCCN Complex Studied Using Microwave Spectroscopy and ab initio Calculations Michaud J.M., Topic W.C., Jäger W.
09:00 00922 The Search for a Stable Helium Complex *$Evans C.J., Richardson J.
09:20 00923 Rotational Spectra of Nitrous Oxide Solvated with Hydrogen Molecules: The Search for Microscopic Superfluidity in para-(H2)N van der Waals Clusters Landry J.N., *$Jäger W.
09:40 Coffee Break
10:00 00924 Cavity Based Fourier Transform Microwave Spectroscopy from 0.5 to 110 GHz Cooke S.A.
10:20 00925 Microwave Spectrum and Structure of a Polar Dimer of N2O *Walker N., Minei A.J., Novick S.E., Legon A.C.
10:40 00926 Microscopic Lock-and-Key model Systems: Hydrogen Bonding in the Propylene Oxide...Ethanol and Propylene Oxide...2-Fluoroethanol Dimers Borho N., *$Xu Y.
11:00 00927 The Interplay between Rotational Spectroscopy and Radioastronomy *$Müller H.S.P.
11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Stan Brown in Hall D

PT7Salons 15/16

Photochemistry and Photobiology: Probing Excited States Using Experiment and Theory

Organizer(s) - Glen Loppnow and Alexander Brown
Chair(s) - Alex Brown

08:00 00928 Theoretical Aspects of the Photophysical Behavior of Natural Nucleobases and their Analogs *Matsika S., Kistler K.A., Laikov D., Mburu E.
08:40 00929 Excited-State Structural Dynamics of Pyrimidine Nucleobases *$Loppnow G.R.
09:00 00930 Ultrafast Singlet Excited-State Dynamics in Single- and Double-Stranded DNA *$Kohler B.
09:40 Coffee Break
Chair(s) - Ronald Steer

10:00 00931 Electron Transfer in DNA: A Fluorescence Blob Model Approach Keyes-Baig C., *$Duhamel J.
10:20 00932 Ab initio Multiconfigurational Quantum Chemistry in Photobiology *$Olivucci M.
11:00 00933 Photoemission of Fluorescent Protein Chromophores Timerghazin Q.K., Carlson H.J., Cotton D.W., Campbell R.E., *Brown A.
11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Stan Brown in Hall D

PT10Salon 6

Spectroscopy at Surfaces and Interfaces (Joint with AN) (joint with AN8)

Organizer(s) - Alex Brolo and Dennis Hore
Chair(s) - Dennis Hore

08:40 Joint with AN8 - See AN8

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Stan Brown in Hall D


Tuesday PM

PT3Salon 10

Computational and Theoretical Chemistry

Organizer(s) - Pierre-Nicholas Roy, Alexander Brown and Mariusz Klobukowski
Chair(s) - Mariusz Klobukowski


REMINDER
13:20 Keith Laidler Award Lecture presented by Albert Stolow in Salon 10

14:00 01111 New Insights into the Bromination Reaction for a Series of Alkenes in Gas Phase and in Solution *Islam S.M., Poirier R.A.
14:20 01112 A Density Functional Theory Study on the Catalytic Mechanism of a DNA/RNA Repair Enzyme AlkB Liu H., *$Gauld J.W.
14:40 01113 Adsorption of Liquid Benzene on Silica Surfaces: Molecular Dynamics Study Wang X., *$Choi P.
15:00 Coffee Break
15:20 01114 Attosecond Science: The Next Frontier Bandrauk A.D.
16:00 01115 What Drives Weak Acid Ionization in Water ? A Computational Study *$Iftimie R., Thomas V.
16:20 01116 Minimal Elements for a Tunable Biochemical Band-Pass Filter Roussel M.R.
16:40 01117 Density Functional Theory Scaling Properties of Non-Interacting and Exchange Functionals through Legendre Transforms *Cuevas-Saavedra R., Ayers P.W.
17:00 End of Session

PT6Hall D

Frontiers of Molecular Spectroscopy: Atmospheric and Astrophysical Applications: Part III of Symposium in Honour of Michael Gerry (Joint with EN) (joint with EN2)

Organizer(s) - Yunjie Xu and Wolfgang Jäger
Chair(s) - Holger Müller

13:20 Joint with EN2 - See EN2


REMINDER
13:20 Keith Laidler Award Lecture presented by Albert Stolow in Salon 10

17:00 End of Session

PT7Salons 15/16

Photochemistry and Photobiology: Probing Excited States Using Experiment and Theory

Organizer(s) - Glen Loppnow and Alexander Brown
Chair(s) - Glen Loppnow

Keith Laidler Award Lecture presented by Albert Stolow in Salon 10

Introduction of Albert Stolow by Dan Wayner

13:20 01118 Non-Adiabatic Molecular Dynamics and its Quantum Control *$Stolow A.
14:00 01119 Long-Range Proton Transfer in Aqueous Acid-Base Reactions *$Siwick B.J., Bakker H.J.
14:20 01120 Theoretical Studies of the Photochemistry of Seeded Clusters Peslherbe G.H., Mak C.C., Timerghazin Q.K.
15:00 Coffee Break
Chair(s) - Glen Loppnow and Alex Brown

15:20 01121 Upper Singlet State Dynamics of Metalloporphyrins *$Steer R.P., Liu X., Tripathy U., Kowalska D.
16:00 01122 The Effects of Supramolecular Host Inclusion on the Excited States of Guest Molecules *$Wagner B.D., Snow C.A.
16:20 01123 Luminescent Excited States Probed by Resonance Raman Spectroscopy at Variable Pressure *$Reber C., Baril-Robert F.
16:40 01124 Probing Excited States by Magnetic Circular Dichroism Ziegler T., Seth M., Krykunov M.
17:00 End of Session

PT10Salon 6

Spectroscopy at Surfaces and Interfaces (Joint with AN) (joint with AN8)

Organizer(s) - Alex Brolo and Dennis Hore
Chair(s) - Alex Brolo


REMINDER
13:20 Keith Laidler Award Lecture presented by Albert Stolow in Salon 10

14:00 Joint with AN8 - See AN8

17:00 End of Session

PTPHall A

Posters

Organizer(s) - Wolfgang Jäger
Chair(s) - Wolfgang Jäger

From 17:00 until 19:00

17:00 01125 PeptidePeptide Interactions: Models for Protein Secondary Structure and Intelligent Drug Design (in the Context of Alzheimer's Disease) Roy S., Mothana B., *$Rauk A.
17:00 01126 On the Origin of Circular Dichroism in Trigonal Dihedral Cobalt (III) Complexes of Electronically Unsaturated Bidentate Ligands Fan J., *Ziegler T.
17:00 01127 Studies of Potential Sources Contributing to Mercury in the Urban Atmosphere Cheng I., *$Lu J.Y.
17:00 01128 A Novel Approach to Gas Sensing in the Atmosphere with Path-Integrated Optical Systems: Locating Emission Sources and Measuring Emission Fluxes *Lytkine A., Jäger W., Tulip J.
17:00 01129 Atmospheric Heavy Metal Concentrations and Deposits in Toronto, Ontario and Yellowknife, Northwest Territories, Canada Zhang L., *$Lu J.Y., Zhang C.X.Z.
17:00 01130 Modeling and Simulations of the Low-Cu2+-Occupancy Form of the Mammalian Prion Protein Octarepeat Region: Gaining Insight into Cu2+-Mediated b-Cleavage Pushie M.J., *$Vogel H.J.
17:00 01131 Experimental and Computational Examination of Tryptophan and Solvent Interactions with the High-Cu2+-Occupancy Form of the Mammalian Prion Protein Octarepeat Region *Pushie M.J., $Vogel H.J.
17:00 01132 Oxidative Stability and Storage Behavior of Fatty Acid Esters Mixtures *$Marangoni D.G., Gillis S.
17:00 01133 Agonist-Induced Redistribution of the Human mu-Opioid Receptor (hMOR) in HEK 293 Cell Membranes Sun T., Burns D., *$Dahms T.E.S.
17:00 01134 Vibrational Spectra of Ca2IrH5 and Ca2IrD5 Barsan M.M., Moyer Jr. R.O., *Butler I.S., Gilson D.F.R.
17:00 01135 Evidence for Impurity Based Initiation of the Reaction of Alkenes with the Hydrogen Terminated Silicon Surface Mischki T.K., Lopinski G.P., *$Wayner D.D.M.
17:00 01136 Solid-to-Liquid Phase Transitions in Supported Phospholipid Bilayers Badia A., Ramkaran M.
17:00 01137 Photophysics of Soret-Excited Corroles in Solution *Tripathy U., Liu X., $Steer R.P.
17:00 01138 Theoretical Investigation of the Photo-Ionization of Ion Pairs in Solvent Clusters Koch D.M., Nguyen T.-N., *$Peslherbe G.H.
17:00 01139 Low Power Fluorescence Upconversion in a Zinc Metalloporphyrin via Triplet-Triplet Annihilation Sugunan S.K., Tripathy U., Paige M.F., *$Steer R.P.
17:00 01140 Nonlinear Dynamics in the Catalyzed Bromate-Aminophenol Reaction Harati M., *Wang J.
17:00 01143 Multi Stage Wave Formation in the Catalyzed Bromate-Aminophenol Reaction Harati M., *Wang J.
17:00 01141 Effect of Substitutions on the Photophysics of Soret-Excited States of Metalloporphyrins Liu X., Tripathy U., $Steer R.P.
17:00 01142 The Excited State Chemistry of Coumarin Based Chromophore-Quencher Dyads: Charge Transfer Dynamics Leading to Long Lived Charge Separation. El-Dali A., Kudale A., $Bodwell G.J., *Thompson D.W., Szakacs C., Mezey P.G.
17:00 01144 Two-Color Resonance Enhanced Multiphoton Ionization Spectroscopic Study of the Rydberg States of Acetone $Al-Basheer W., Heden M., *Shi Y.J.
17:00 01145 Exploration of the Protective Effects of Tryptophan on DNA Photodamage Oladepo S.A., *Loppnow G.R.
17:00 01146 The Effect of Solvent and Molecular Oxygen Concentration on the Spectral and Photophysical Properties on MgTPP in the S1 State Kowalska D., *Steer R.P.
17:00 01147 CO Hydrogenation on Fe-Co Alloy Surfaces $Lo J.M.H., *Ziegler T.
17:00 01148 Characterization of Weak Interactions between Aromatic Amino Acids and the Natural Nucleobases $Rutledge L.R, Durst H.F., *Wetmore S.D.
17:00 01149 A Computational Study of C8-Purine DNA Adducts Millen A.L., *Wetmore S.D.
17:00 01150 Minimizing Energy of Lennard-Jones Clusters with Coordinate Transformations Vinogradov I., Ayers P.W.
17:00 01151 Development and Implementation of a New Computational Analysis Tool for NMR Chemical Shifts *Walker S.M., $Schreckenbach G.
17:00 01152 Kinetic Model of Electrocatalytic Activity in Supported Catalyst Nanoparticle Arrays Wang L., *Eikerling M.H.
17:00 01153 A Computational Study of Substituent Effects on Stacking Interactions $Chhikara A., *Wetmore S.D.
17:00 01154 Interaction Between Class IIa Bacteriocins and s Bacterial Cell Membrane Model: A Molecular Dynamics Simulation Study Soliman W., Bhattacharjee S., *$Kaur K.
17:00 01155 Finding the Minimum Energy Reaction Path Using the Fast Marching Method Liu Y., Burger S.K., Sarkar U., *$Ayers P.W.
17:00 01156 A Computational Study of the CO2 Reduction by Ruthenium Benzothiazole *Islam S.M., Pickup P.G., Poirier R.A.
17:00 01157 Design of a Computational Model for the Hydrolysis of Deoxyuridine Przybylski J.L., *Wetmore S.D.
17:00 01158 A Bethe-Goldstone Formulation of the Valence Bond Model *$Cullen J.
17:00 01159 Rapid and Efficient Picosecond Laser Pulse Molecular Control Zaari R., Brown A.
17:00 01160 Ab initio Molecular Dynamics with the Semiclassical Initial Value Representation Wong S.Y., Carreón-Macedo J.-L., Roy P.-N., Brown A.
17:00 01161 A Theoretical Study on the Mechanism of the Reaction Catalyzed by UDP-Glucose Dehydrogenase Huang W., *$Gauld J.W.
17:00 01162 Simulation Studies of Floppy Carbohydrates in Solution: The Importance of Solvation Effects $Castillo Rijo N., Lowary T.L., *Roy P.-N.
17:00 01163 Ring Polymer Molecular Dynamics Approach Huh Y., Roy P.-N.
17:00 01164 Using MCTDH with Optimal Control Theory and Filter Techniques Schröder M., Carreon-Macedo J.-L., *$Brown A.
17:00 01165 Photoswitching of Fluorescent Proteins: A Computational Approach Timerghazin Q.K., Ai H., Campbell R.E., *Brown A.
17:00 01166 Effects of Flexibility on the Classical Stability of Water Clusters Tritzant Y., Roy P.-N.
17:00 01167 Solvation Structure and Thermodynamics of Guanidinium Ions in Aqueous Clusters Mak C.C., Koch D.M., Peslherbe G.H.
17:00 01168 Theoretical and Experimental Investigation of Radical Molecular Arrays on Hydrogen-Terminated Silicon(100)-2×1 II Shimoi Y., *$DiLabio G.A., Dogel S.A., Lin S., Ingold K.U.
17:00 01169 Dimerization of Acyclic and Cyclic Stannylene Acetals: Regioselectivity and Energetics Whittleton S.R., Grindley T.B., *Boyd R.J.
17:00 01170 Simulation Studies of Hydrogen Bond Dynamics in Charged and Hydrated Protein-Ligand Complexes in the Gas Phase Seo M., Kitova E.N., Klassen J.S., Roy P.-N.
17:00 01171 Tracer Diffusion in Rough Sphere Fluids *$Thachuk M., Kravchenko O., Sokolovskii R., Patey G.
17:00 01172 Quadruplex Formation of the Human Telomere: An Atoms in Molecules Investigation Taylor A., Taylor J., Watson G.W., $Boyd R.J.
17:00 01173 Energetics, Structure and Dynamics of Quantum Clusters in their Ground State Cuervo J.E., Boninsegni M., Roy P.-N.
17:00 01174 Structure and Properties of Peloruside A: Towards an Understanding of Anti-Cancer Activity Gajewski M., *Klobukowski M., Tuszynski J.
17:00 01175 New Families of Model Core Potentials for Au $Zeng T., Sadlej A.J., *Klobukowski M.
17:00 01176 Calibration of New Model Core Potentials for Main Group Elements $Zeng T., Mori H., Miyoshi E., *Klobukowski M.
17:00 01177 Multiple Scale Modeling of Supramolecular Architectures in Solution Yamazaki T., Fenniri H., Kovalenko A.
17:00 01178 Molecular Theory of Hydrodynamic Boundary Conditions in Nanofluidics Kobryn A.E., Kovalenko A.

Wednesday AM

PT3Salon 10

Computational and Theoretical Chemistry

Organizer(s) - Pierre-Nicholas Roy, Alexander Brown and Mariusz Klobukowski
Chair(s) - Mariusz Klobukowski

08:00 01361 Proton Transport Through Just-in-Time EVB, a Born-Oppenheimer/EVB Hybrid Method for Molecular Dynamics Simulations *$Hristov I.H., Paul R., Paddison S.J.
08:20 01362 Size Scaling in Families of Different Protein Folds Rogerson P., *$Arteca G.A.
08:40 01363 On the Structure and Dynamics of Secondary n-Alkyl Ions *$East A.L.L., Bucko T., Hafner J.
09:00 01364 Combining the Advantages of an Iterative Eigensolver and a Contracted Basis to Compute Energy Levels of CH5+ Wang X.G., *$Carrington T.
09:40 Coffee Break
10:00 01365 Quantum Mode-Coupling Theory: Formulation and Applications to Normal and Supercooled Quantum Liquids Rabani E.
10:40 01366 Crystallization of Molecular Liquids: From Techniques to Understanding *$Kusalik P.G.
11:00 01367 The Jamming Landscape for Confined Hard Discs Ashwin S.S., *$Bowles R.K.
11:20 01368 Permeation of Nitric Oxide Through Lipid Bilayer Membranes Issack B.B., Peslherbe G.H.
11:40 01369 Validation of Phosphatidylcholine Lipid Force Fields in the Tensionless NPT Ensemble Taylor J., Whiteford N., Bradley G., $Watson G.W.
12:00 End of Session

PT5Hall D

Frontiers of Molecular Spectroscopy: A Symposium in Honour of Michael Gerry

Organizer(s) - Yunjie Xu and Wolfgang Jäger
Chair(s) - Nicholas Walker

08:00 01370 The Effects of Self-Aggregation and Solvents on the Vibrational Circular Dichroism and Optical Rotation Measurements of Glycidol Yang G., *$Xu Y.
08:20 01371 Improper Hydrogen Bonds in Binary Methanol Solutions *$Keefe C.D., Gillis E.A.L.
08:40 01372 On One Hand But Not the Other: Quantum Chemical Studies of Optical Rotation and Circular Dichroism *$Crawford T.D.
09:20 01373 Hydration of Propylene Oxide: Structural Solvation Probed with VCD Spectroscopy and Computer Simulations Losada M., Nguyen P., *$Xu Y.
09:40 Coffee Break
10:00 01374 Chiral Recognition in Jet-Cooled Complexes: The Role of Conformational Flexibility Zehnacker A.
10:40 01375 Competing Hydrogen Bond Topologies in Chiral Self-Recognition: Direct Rotational Spectroscopic Detection of Four 2-Fluoroethanol Dimers in the Gas Phase Borho N., Liu X., *$Xu Y.
11:00 01376 Circular Dichroism Exhibited by a Class of Achiral Rosette Nanotubes $Hemraz U.D., Johnson R.S., Fenniri H.
11:20 01377 Chirality Transfer from Chiral Solutes and Surfaces to Nearby Solvent *Cann N.M., Wang S.
12:00 End of Session

PT10Salon 6

Spectroscopy at Surfaces and Interfaces (Joint with AN) (joint with AN8)

Organizer(s) - Alex Brolo and Dennis Hore
Chair(s) - Dennis Hore

08:00 Joint with AN8 - See AN8

11:40 End of Session


Wednesday PM

PT3Salon 10

Computational and Theoretical Chemistry

Organizer(s) - Pierre-Nicholas Roy, Alexander Brown and Mariusz Klobukowski
Chair(s) - Alexander Brown

13:20 01463 Simulated Electronic Structure Calculation Approach to Molecular Mechanics Hollett J.W., Poirier R.A.
13:40 01464 Theoretical Investigation of "S-Nitrosohemoglobin" Koch D.M., Peslherbe G.H., *$English A.M.
14:00 01465 Theoretical Study of Through-Space and Through-Bond Electron Transfer within Positively Charged Peptides in the Gas Phase *$Simons J., Neff D., Sobczyk M.
14:40 01466 Applications of Quantum Capping Potentials Johnson E.R., DiLabio G.A.
15:00 Coffee Break
15:20 01467 Quantum Mechanics and Molecular Mechanics: Could They/Should They Play a Key Role in Systems Biology? What's Possible? What's Not? Salahub D.R.
16:00 01468 Olefin Selectivity in the Fe-Based Fischer-Tropsch Synthesis: A DFT Approach $Lo J.M.H., *Ziegler T.
16:20 01469 Self-Consistent Combinations of 3D-RISM-KH Method with ab initio Quantum Chemistry and Molecular Dynamic Theories: New Developments Gusarov S., Luchko T., Tuszynski J., *$Kovalenko A.
16:40 01470 Actinyl Complexes in Highly Alkaline Media: Chemical Questions Answered *$Schreckenbach G., Shamov G.A., Wren J.E.C.
17:00 End of Session

PT5Hall D

Frontiers of Molecular Spectroscopy: A Symposium in Honour of Michael Gerry

Organizer(s) - Yunjie Xu and Wolfgang Jäger
Chair(s) - Corey Evans

13:20 01471 Synchrotron Far Infrared Spectroscopy: Higher Resolution and Longer Wavelengths at the Canadian Light Source McKellar A.R.W., Appadoo D.R.T.
13:40 01472 Rotational Analysis of the Ring-Puckering Modes of Heterocycles Using Infrared Synchrotron Radiation *$van Wijngaarden J.A.
14:00 01473 Probing Novel High-Pressure Structures by Vibrational Spectroscopy *$Song Y.
14:20 01474 Does Platinum(II) Form 4, 5 or 6-Coordinated Complexes in Aqueous Solution? *$Jalilehvand F., Laffin L.
14:40 01475 Lights, Action, Camera: Making Movies of Molecules with Femtosecond Electron Diffraction *$Siwick B.J., van Oudheusden T., de Jong E.F., van der Geer S.B., Op't Root W.P.E., Luiten O.J.
15:00 Coffee Break
15:20 01476 Optical Coherence between Quantum Dots: A New Type of Bond? *Cramb D.T., Heuff R.F., Marrocco M.
15:40 01477 Aromatic Ring Rotation and Bending Induced by Metal Coordination *$Yang D.-S.
16:00 01478 High Resolution Laser Spectroscopy of Transition Metal Monophosphides *$Adam A.G., Tokaryk D.W., Balfour W.J., Downie L.E., Slaney M.E., Granger A.D.
16:20 01479 Rotational Spectroscopy of Single Carbonyl Sulfide (OCS) Molecules Embedded in Superfluid Helium Nanodroplets $Lehnig R., Raston P., *Jäger W
16:40 01480 IR Spectroscopy at the Canadian Light Source: The m11 Fundamental and m16+m18 Y m18 Hot Band of Trans-Acrolein Shi H., Xu L.-H., Lees R.M., Tokaryk D.W., McKellar A.R.W., Appadoo D.R.T.
17:00 End of Session


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Bold text denotes the presenting author.   If present, * denotes the corresponding author and $ denotes the principal investigator.

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