95th Canadian Chemistry Conference and Exhibition


Physical, Theoretical and Computational Chemistry

Sunday AM

PT2Glen 204

Fuel Cell Materials for Clean Energy Options (joint with MT)

Organizer(s) - V. Birss, S. Ye
Chair(s) - V. Birss, N. Abatzoglou

08:00 00169 Recent Progress in Metal-Supported Solid Oxide Fuel Cell Research and Development Kesler O.
08:40 00170 Current Collector for Solid Oxide Fuel Cells using Syngas as Fuel Yan N., Li J.H., Fu X.Z., Chuang K.T., Sanger A.R., *$Luo J.L.
09:20 00171 Recent Progress in Mixed Conductors for Solid Oxide Fuel Cells *$Thangadurai V.
09:40 00172 Use of Raman Spectroscopy to Determine the Degree of Oxidation of Ni-YSZ Anodes in SOFCs $Young J.L., *Birss V.I., Maher R.C., Offer G.J.
10:00 Coffee Break
10:20 00173 Diesel Reforming with Ni-Al (spinel)/Al2O3 and Ni-Al (spinel)/Al2O3-YSZ catalysts: Characterisation and Comparison of Ni-Al Catalyst Prepared by Wet-impregnation and Co-precipitation Used for Steam Reforming *$Abatzoglou N., Braidy N., Achouri I.E., Fauteux-Lefebvre C.
11:00 00174 Perovskite Anodes for SOFCs *$Giorgi J.B.
11:40 00175 Anode Materials for Solid Oxide Fuel Cells: Challenges Addressed by DFT Modeling *Shishkin M., Ziegler T.
12:00 00176 Investigation of Ni-infiltrated Porous YSZ Anode Microstructures using Different Infiltration Methods Keyvanfar P., Paulson S., Birss V.
12:20 End of Session

PT6Glen 206

Physical/Theoretical Mass Spectrometry

Organizer(s) - T. Fridgen
Chair(s) - P. Mayer

08:00 00177 MALDI Profiling and MS/MS of Antibody Components *$Perreault H., Lattova E.
08:20 00178 From Nanodroplet to Charge-reduced Ion: Insights into Solution Chemistry from Collision-induced Dissociation of Hypersolvated Lanthanide Trications *$McIndoe J.S., McQuinn K., Pape J.
09:00 00179 Manifestation of Rayleigh Instability in Nanodroplets in the Presence of Macroions *$Consta S., Chung J.
09:20 00180 Measuring Dynamics in Weakly Structured Regions of Proteins Using Microfluidics-enabled Sub-second H/D Exchange Mass Spectrometry *$Wilson D.J., Rob T., Liuni P., Zhu S.
10:00 Coffee Break
10:20 00181 Catalysis with Atomic Metal Cations in the Gas Phase and in Solution Bohme D.K.
11:00 00182 Catalysis in the Gas Phase: An Inside Look at Palladium and Nickel Catalyzed C-C Bond Forming Reactions Vikse K.L., Khairallah G.N., $O'Hair R.A.J.
11:20 00183 Computational and Mass Spectrometric Analysis Reveals Dramatic C-C Bond Activation in Protonated Nitroxyl Radicals *$English A.M., Timerghazin Q.K., Peslherbe G.H.
11:40 00184 The Role of Radicals, Spin States, and Reactive Sites in the Thermal Activation of Hydrocarbons: Mechanistic Aspects of the Oxidative Coupling of Methane and a Bit More *$Schwarz H., Dietl N., Schlangen M.
12:20 End of Session

PT7Glen 205

Diversity and Challenges of Inorganic Molecular and Materials Modelling (joint with IN)

Organizer(s) - P. Budzelaar, G. Schreckenbach, T. Woo
Chair(s) - G. Schreckenbach, T. Privalov

08:00 00185 Modern DFT Methods for Modelling Transition-Metal Compounds *$Kaupp M.
08:40 00186 LIST for SCF Convergence Acceleration and IPOD for Partial Charge Analysis *$Wang Y.A., Chen Y.K.
09:00 00187 Analyzing Complex Electronic Structure Calculations on Large Systems from Inorganic Modeling in Simple Chemical Terms *$Ziegler T.
09:40 00188 Inducing Chemical Reactions through Applied Mechanical Stress *$Mosey N.J.
10:00 Coffee Break
10:20 00189 Ab Initio Modeling of Actinide Chemistry and Redox in Realistic Environments *$de Jong W.A., Bylaska E.J., Johnson D.F., Atta-Fynn R., Yang P.
10:40 00190 High Level QM/MM Molecular Dynamics Simulations of Ion Solvation *$Rowley C.N., Roux B.
11:00 00191 Computational Studies of Electric, Magnetic, and Mixed Electric-Magnetic Properties of Inorganic Materials Autschbach J.
11:20 00192 High Throughput Screening of Nanoporous Materials for Clean Energy Applications Daff T.D., Boyd P.G., *$Woo T.K.
11:40 00193 MOF-FF: A First Principles Derived Flexible Force Field for Metal Organic Frameworks and Beyond *$Schmid R., Bureekaew S., Amirjalayer S., Roy T.K.
12:00 End of Session

PT8TELUS 102

General

Organizer(s) - Y. Shi
Chair(s) - M. Petryk, M.R. Roussel

08:20 00194 The Localized Pair Model of the Chemical Bond Zielinski Z., *$Pearson J.K.
08:40 00195 The Effect of the Lorentz force on the Natural or Forced Convection Can Cause Rapid Stirring in any Electrochemical Process O'Brien R. WITHDRAWN
09:00 00196 Stochastic Models of Transcription Roussel M.R.
09:20 00197 The Assessment of PW86 + PBE + XDM on van der Waals Complexes at Non-equilibrium Geometries Arabi A.A., Becke A.D.
09:40 00198 Alkali-Graphite Intercalates from Coal as Soft Hydrogen Storage Material. A First Principles Investigations *$Gunawan R., Muliyono S.
10:00 Coffee Break
10:20 00199 Understanding the Iodine(III)-based a-Tosyloxylation of Ketones Through Quantum Chemical Calculations *$Legault C.Y., Beaulieu S.
10:40 00200 Theoretical Study on the Decomposition Reaction Mechanisms of Ethylamine *$Almatarneh M.H., Altarawneh M., Poirier R.A.
11:00 00201 A Theoretical Study on the Gas-phase Decomposition Pathways of 1,3-Disilacyclobutane Badran I., *$Shi Y.
11:20 00202 Computational Study of the Mechanism of the Regioselective Alkylation Reaction of Diols through Organotin Compound Intermediates Lu S., Boyd R.J., Grindley T.B.
11:40 00203 Mechanistic Insights into the Dissociation and Decomposition of Carbonic Acid in Water via the Hydroxide Route: An Ab-Initio Metadynamics Study Galib M., $Hanna G.
12:00 00204 Bringing Chemistry into the Open Wincewicz R., Moses D., *$Pearson J.K.
12:20 End of Session

PTGlen 209

Applied Nanomaterials (joint with MT3)

08:00 See MT3.

12:20 End of Session


Sunday PM

PT2Glen 204

Fuel Cell Materials for Clean Energy Options (joint with MT)

Organizer(s) - V. Birss, S. Ye
Chair(s) - O. Kesler, K. Karan

13:40 00540 Barium-based Cathode for Low-Temperature SOFC: Promise and Challenges *$Karan K., Amin R., Arulmozhi N.
14:20 00541 NiO-SDC Based Anodes for Low Temperature Solid Oxide Fuel Cells Yan A., Phongaksorn M., Ideris A., Croiset E.
14:40 00542 Computing Transport Properties from SOFC Electrode Microstructure *Mitra S.
15:00 00543 Rational Design of Novel Mixed Conductors from Phosphors - Sr2PrxCe1-xO4 as a Case Study Kan W. H., *Thangadurai V.
15:20 00544 Effect of Cathode Side Operational Condition on Performance and Durability of Solid Oxide Fuel Cell *Aslannejad H., Manafi Rasi N., Manfi Rasi S., Haji Alirezaie A., Sadrameli S.M.
15:40 Coffee Break
16:00 00545 Carbon Tolerant Solid-Oxide Fuel Cell Anodes *$Hill J.M., Buccheri M., Islam S., Oswell T.P., Singh A.
16:40 00546 Phosphonate Based Metal-Organic Frameworks for Proton Exchange Membrane Fuel Cells Dawson K.W., Taylor J.M., $Shimizu G.K.H.
17:00 00547 Proton Conducting Ceramic Electrolytes for Intermediate Temperature Fuel Cells Truong L., *$Thangadurai V.
17:20 End of Session

PT5TELUS 102

Solid State NMR

Organizer(s) - R. Wasylishen
Chair(s) - R. Wasylishen

13:40 00548 Using Solid State b-detected NMR to Study Matter at the Nanoscale *$MacFarlane W.A., Song Q., Parolin T.J., Hossain M.D., Saadaoui H., Wang D., Salman Z., Ofer O., Kiefl R.F., Chow K.H., Morris G.D.
14:20 00549 Quadrupolar NMR with Liouvillians. Exact and Perturbation Solutions for Arbitrary Spin Bain A.D.
14:40 00550 The QUEST for Chlorine Perras F.A., Widdifield C.M., *$Bryce D.L.
15:00 00551 14N Magic Angle Spinning Overtone NMR Spectroscopy *$O'Dell L.A., Brinkmann A.
15:20 00552 New Developments in Using Adiabatic Pulses for Broadband Cross Polarization: Observing Quadrupolar Spins and Making Use of z-Storage Harris K.J., Lucier B.E.G., *$Schurko R.W., Lupulescu A., Frydman L.
15:40 Coffee Break
16:00 00553 In Vivo Solid-State NMR and Microimaging in Plant Seeds *$Terskikh V.V.
16:20 00554 Simultaneous Multifrequency Decoupling in Solid-State NMR of Fluorine Containing Materials: Pitfalls and Surprises *$Hazendonk P., Montina T.
16:40 00555 Studying Hydrogen Bonding by Dipolar Recoupling Solid-State NMR Spectroscopy *$Brinkmann A., Lang S., Kong X., Wu G.
17:00 00556 High Field Dynamic Nuclear Polarization Nuclear Magnetic Resonance: New Innovations and Applications at 700 MHz/460 GHz *Michaelis V.K., Daviso E., Markhasin E., Corzilius B., Smith A.A., Barnes A.B., Nanni E., Thakkar A., DeRocher R., Bryant J., Herzfeld J., Temkin R., $Griffin R.G.
17:20 End of Session

PT6Glen 206

Physical/Theoretical Mass Spectrometry

Organizer(s) - T. Fridgen
Chair(s) - T. Fridgen

13:40 00557 Insights Into the Mechanism of Protein Electrospray Ionization from Molecular Dynamics Simulations *$Konermann L., Ahadi E.
14:00 00558 Semi-targeted Metabolomics Applications by High Resolution High Speed Quadrupole Time of Flight Mass Spectrometry *$Sleno L., Ohlund L., Chu F.L., Boukhedimi Y., Plante V.
14:40 00559 Can Proteomics Survive Without Tandem MS? *$Doucette A., Wentzell P., Orton D., Boutilier J., Weilens B.
15:00 00560 Conformational Dependence of the Dissociation of Gas-phase Non-covalent Complexes *$Mayer P.M., Renaud J.B., Comeau A.N.
15:40 Coffee Break
16:00 00561 IRMPD Spectroscopic Study of Solvated [Na(AlaGly)]+, [Na(GlyAla)]+, [Ca(AlaGly-H)]+ and [Ca(GlyAla-H)]+ Complexes in the Gas Phase Moghaddam M.B., *Fridgen T.D.
16:20 00562 Structures of Bare and Hydrated [M(AminoAcid-H)]+ Complexes Using Infrared Multiple Photon Dissociation Spectroscopy Burt M.B., *$Fridgen T.D.
16:40 00563 Fluorescence and FRET Measurements of Trapped, Mass-Selected Biomolecular Ions *$Jockusch R.A., Talbot F.O., Czar M.F., Sciuto S.V.
17:20 End of Session

PT7Glen 205

Diversity and Challenges of Inorganic Molecular and Materials Modelling (joint with IN)

Organizer(s) - P. Budzelaar, G. Schreckenbach, T. Woo
Chair(s) - M. Kaupp, N. Mosey, P. Budzelaar

13:40 00564 High-Throughput Computational Screening of Metal-Organic Frameworks for Gas Storage and Separation Applications Wilmer C.E., Kim K.C., *$Snurr R.Q.
14:20 00565 A Computational Chemistry Approach of the Nature of Active Sites and of the Reaction Mechanisms on Heterogeneous Transition Metal Catalysts *$Sautet P.
15:00 00566 Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides Zurek E.
15:20 00567 Response of Solids to Electric and Magnetic Fields: Analytical and Computational Results *$Zwanziger J.W.
15:40 Coffee Break
16:00 00568 Effects of Sulfur on The Oxidative Dehydrogenation of Propane Catalyzed by V2O5 Lo J.M.H., Clark P.D.
16:20 00569 Exploring Electron Delocalization Over Secondary Bonds *$Vargas-Baca I., Lee L.M., Morim D.R., Elder P.J.W.
16:40 00570 Computer Modelling of Catalytic and Energy Materials Catlow R.
17:20 End of Session

PTGlen 209

Applied Nanomaterials (joint with MT3)

13:40 See MT3.

17:20 End of Session


Monday AM

PT2Glen 204

Fuel Cell Materials for Clean Energy Options (joint with MT)

Organizer(s) - V. Birss, S. Ye
Chair(s) - P. Pickup, S. Ye

08:00 00712 Enhancing the Activity and Durability of Low Pt Loading PEM FC Cathode Catalysts *$Gyenge E.L., Ignaszak A., Young A., Knights S., Ye S., Stumper J.
08:40 00713 Theory of Platinum Mass Balance in Fuel Cell Catalysts Rinaldo S.G., *$Eikerling M.
09:20 00714 Multi-scale Modeling of Cathode Catalyst Layers Morphology and Performance in PEM Fuel Cells Wang Q., Ban S., Song D., Huang C., Liu S.
09:40 00715 Improving Pt/Carbon Catalyst Stability by Surface Modification with Hydrophobic PhF5 Surface Groups Forouzandeh F., Banham D., Feng F., Joseph A., Li X., Ye S., *Birss V.
10:00 Coffee Break
10:20 00716 Support Effects on Anode Catalysts for Direct Organic Fuel Cells *$Pickup P.G., Moghaddam R.B.
11:00 00717 Dynamic Impedance Studies of Methanol and Formic Acid Oxidation Dahlstrřm P.K., Sacci R.L., Seland F., *Harrington D.A.
11:40 00718 Fuel Cell Catalysts for Clean Energy Options *Zhang L.
12:00 00719 Detailed Electrokinetic Study of the Initial Two-Electron Oxidation of an Alcohol Over Well-Defined Ru@Pt Surfaces in Base *$Bergens S.H., Markiewicz M.E.P.
12:20 End of Session

PT3TELUS 111

Multiscale Bio/Physical/Chemical Modelling

Organizer(s) - D. Salahub, P. Noskov, P. Tieleman
Chair(s) - D. Salahub, P. Tieleman

08:00 00720 Molecular Machines and Self-Propelled Nanomotors Kapral R.
08:40 00721 The Many Faces of Water: From Hydrophobicity to Freezing *$Karttunen M.
09:20 00722 Insilico Pharmacokinetic Models of Lead Molecules for Tropical Diseases *$Nilar S.H., Lakshminarayana S.B., Ma N.L., Dartois V., Blasco F., Smith P.W.
09:40 00723 Ion-transfer Reactions in Nanodroplets Containing Excess Charge *$Consta S.
10:00 Coffee Break
10:20 00724 Statistical Mechanics Based Multiscale Theory of Synthetic Organic and Biomolecular Nanosystems and Nanomaterials *$Kovalenko A.
11:00 00725 Modeling Transport Through Nanopores and Nanochannels Using Atomic Resolution Brownian Dynamics *$Aksimentiev A.
11:40 00726 Computational Modeling of the Binding of Calcium and Zinc Ions to Calbindin D28k Omar S.I., Albensi B.C., $Gough K.M.
12:00 00727 Effects of Computational Corrections on the Mechanism of Allene Oxide Synthase $Bushnell E.A.C., *Gauld J.W.
12:20 End of Session

PT5TELUS 102

Solid State NMR

Organizer(s) - R. Wasylishen
Chair(s) - R. Wasylishen

08:40 00728 Relativistic Density Functional Theory - based NMR Calculations: Recent Case Studies Autschbach J.
09:00 00729 An Improved Scheme for the Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory $Skachkov D., Krykunov M., *Ziegler T.
09:20 00730 Halogen Solid-State NMR and Relativistic Quantum Chemical Calculations of Halogen NMR Parameters of Phosphonium Halides Burgess K.M.N., *$Bryce D.L.
09:40 00731 NMR Investigation of Halogen Bonding Interactions Involving Iodobenzenes with Different Electron Density Donors in the Solid State Viger-Gravel J., *$Bryce D.L.
10:00 Coffee Break
10:20 00732 NMR Spectroscopy of Guest-host Materials at 21 Tesla Ripmeester J.A., Moudrakovski I.L., Ratcliffe C.I.
10:40 00733 Using SSNMR to Characterize the Motion of Molecules Interlocked on the 3D Array of a Metal-Organic Framework Harris K.J., Vukotic V.N., Zhu K., Loeb S.J., *$Schurko R.W.
11:00 00734 Characterization of Porous Materials by Solid-State NMR Xu J., Sutrisno A., Zhang L., Terskikh V., *$Huang Y.
11:20 00735 Investigations of Novel Gas Hydrates Ratcliffe C.I., Shin K., Moudrakovski I.L., Ripmeester J.A.
11:40 00736 A Solid-State NMR Study of Compounds Exhibiting Negative Thermal Expansion Palech A., $Wasylishen R.E.
12:00 00737 Solid-State NMR Characterization of Metal-Organic Hybrid Nanoparticles *Faghihi F., $Hazendonk P.
12:20 End of Session

PT6Glen 206

Physical/Theoretical Mass Spectrometry

Organizer(s) - T. Fridgen
Chair(s) - D. Wilson

08:00 00738 Experimental and Theoretical Study of the Gas Phase Dehydrogenation of Small Alkanes by Ru(bipy)22+ and Ru(bipy)2(CO)2+ *Gholami A., $Fridgen T.D.
08:20 00739 Investigating the Role of Phosphocholine-containing Lipids in Oncolytic Viral Therapy Joudan S., Trouborst L., Atkins H., *$Smith J.C.
09:00 00740 Metal-mediated C-N Bond Coupling in the Gas Phase Kretschmer R., Schlangen M., *Schwarz H.
09:20 00741 Monitoring Hydrogen Sulfide in Simulated Breath of Anesthetized Subjects Koyanagi G.K., Kapishon V., $Bohme D.K.
09:40 00742 Going Negative with Metal Ion Chemistry: The Reactions of Atomic Gas-phase Metal Anions *Mungham A.J., Curtis S., $Mayer P.M.
10:00 Coffee Break
10:20 00743 Mass Spectrometry for Comprehensive Metabolome Profiling Li L.
11:00 00744 Factors Influencing the Collision-induced Fragmentations of Carboxylic Acid Anions in the Gas Phase *$White R.L., Grossert J.S.
11:40 00745 Primary Fragmentation Pathways of Gas Phase [M(Uracil-H)(Uracil)]+ Complexes (M= Zn, Cu, Ni, Co, Fe, Mn, Cd, Pd , Mg, Ca, Sr, Ba, and Pb): Loss of uracil vs HNCO Ali O.Y., Randell N.M., *$Fridgen T.D.
12:00 End of Session

PT7Glen 205

Diversity and Challenges of Inorganic Molecular and Materials Modelling (joint with IN)

Organizer(s) - P. Budzelaar, G. Schreckenbach, T. Woo
Chair(s) - C. Rowley, G. Frenking

08:00 00746 Predicting Elementary Rate Constants in Dye Sensitized Solar Cells from First Principles *$Troisi A.
08:40 00747 Modeling of Dye Regeneration Chemistry *Privalov T.
09:20 00748 Dye Regeneration in the Dye-Sensitized Solar Cell: A Density Functional Study *$Schreckenbach G., Asaduzzaman A.M., Hu C.-H., Chappellaz G.A.G.
09:40 00749 Electronic Structure Based Descriptors for 3D QSAR models of Asymmetric Catalysis Woo T.K., Trefiak N.R., Fernandez Llamosa M.
10:00 Coffee Break
10:20 00750 Theory-assisted Design of Homogeneous Catalysts: New Strategies Chu Y., Heyndrickx W., Occhipinti G., Alsberg B.K., Jensen V.R.
11:00 00751 DFT Studies on the Mechanism of Transfer Hydrogenation Using Fe(II) P-N-N-P Complexes: Inner Sphere Activation Followed by Stepwise Outer Sphere Catalysis Prokopchuk D.E., $Morris R.H.
11:20 00752 Ruthenium-Borane Complexes: Structure and Reactivity from a Computational Perspective Helmstedt U., Petit A., *$Clot E.
12:00 00753 Strong Interactions Between Copper Halides and Unsaturated Systems: New Metallocycles? Or the Importance of Deformation Yáńez M., Mó O., Sánchez-Sanz G., Alkorta I., Elguero J.
12:20 End of Session

PTGlen 201

ALD/CVD in Electronics, Photonics and Photovoltaics (joint with SS3)

08:00 See SS3.

12:00 End of Session

PTGlen 209

Applied Nanomaterials (joint with MT3)

08:00 See MT3.

12:20 End of Session

PTTELUS 106

Biophysical Chemistry (joint with BM2)

08:00 See BM2.

12:20 End of Session

PTMacleod A2,3

Fire and Ice: Atmospheric Chemistry from Biomass Burning to Ice Aerosols (joint with EN2)

08:00 See EN2.

12:20 End of Session

PTTELUS 108,109

Teaching Physical/Theoretical Chemistry (joint with CE5)

08:00 See CE5.

10:00 End of Session


Monday PM

PT2Glen 204

Fuel Cell Materials for Clean Energy Options (joint with MT)

Organizer(s) - V. Birss, S. Ye
Chair(s) - M. Eikerling, D. Guay

13:40 01083 Electrocatalytic Activity of Preferentially-oriented {100} Pt Thin Films and Nanowires *Guay D., $Garbarino S., Roy C., Bertin E., Martin M.H., Ponrouch A.
14:20 01084 Cathode Design Challenges for PEM Automotive Fuel Cells *$Davis M., Andrews N., Zhang H., Orha G., Susac D.
14:40 01085 Advanced Analytical Electron Microscopy of Energy-related Materials Nanostructures Botton G.A.
15:00 01086 Synergetic Effects of Polyaniline Supports on the Oxidation of Formic Acid at Pd Nanoparticles *B. Moghaddam R., $Pickup P.G.
15:20 01087 Stability and Durability Study of Sulfonated Ceramic Carbon Electrodes for Fuel Cells via Electrochemical Analysis Eastcott J.I., *$Easton E.B.
15:40 Coffee Break
16:00 01088 The Impact of Hose Contaminants on Fuel Cell Performance and Stack Systems Bos M.L.
16:40 01089 The Use of Electrochemical Impedance Spectroscopy for Accelerated Degradation Testing of PEM Fuel Cell Catalyst Layers *$Easton E.B., Saleh F.S.
17:00 01090 Electrocatalytic Activity of TiO2-supported PtAu Nanoparticles Towards Formic Acid Oxidation Chen S., Malig M., Tian M., *Chen A.
17:20 End of Session

PT3TELUS 111

Multiscale Bio/Physical/Chemical Modelling

Organizer(s) - D. Salahub, P. Noskov, P. Tieleman
Chair(s) - S. Noskov, R. Pomes

13:40 01091 Proton Transport Mechanism in Amt Proteins Lamoureux G.
14:20 01092 Diffusion in Phase Separated Ternary Bilayers by Microsecond Molecular Dynamics Simulation Sandar M.L., *$Lyman E.L.
15:00 01093 Computational Model of the Reduction of Oxidised Glutathione Peroxidase Mimics with Thiol Heverly-Coulson G.S., *Boyd R.J.
15:20 01094 A Study of Coherence Time and Quantum Purity *Nassimi A., $Salahub D., Kauffman S
15:40 Coffee Break
16:00 01095 Specificity, Mechanism and Membrane Organization of ATP Synthases *$Faraldo-Gómez J.D.
16:40 01096 Solvation Effects on Physical Properties and Biological Functions of Biomolecular Complexes: Perspective of Molecular Theory of Solvation *Blinov N., $Kovalenko A.
17:00 01097 Protein Engineering Studies for the Derivation of Atomistic Models of Open, Closed and Open-Inactivated States of hERG1 Channel using ROSETTA Protein Modeling Suite and Molecular Dynamics Simulations $Durdagi S., Deshpande S., Duff H., *Noskov S.
17:20 End of Session

PT5TELUS 102

Solid State NMR

Organizer(s) - R. Wasylishen
Chair(s) - R. Wasylishen

13:40 01098 Atomic-Level Studies of Interfacial Chemistry: Coupling Solid-State NMR and Other Spectroscopic Results with Computational Chemistry Mueller K.T., Washton N.M., Murphy K.A., Sanders R.L., Suchy D.L., Ortiz-Rivera L.
14:20 01099 NMR Studies of Nuclear Waste Materials: Cutting Through Compositional and Morphological Complexity Kroeker S.
14:40 01100 High Temperature MAS NMR Studies of Molybdate Chemistry in Nuclear Waste Disposal Wren J.E.C., *$Kroeker S.
15:00 01101 7Li and 17O NMR Studies of Reaction Mechanisms in Li-Air Batteries Reeve Z., Leskes M., Grey C.P., *Goward G.R.
15:20 01102 Multinuclear Solid-State NMR of Octahedral YF3 Nanoparticles Lucier B.E.G., *$Schurko R.W., Lemyre J.-L., Ritcey A.M.
15:40 Coffee Break
16:00 01103 Effect of Electrostatic Interactions on the Membrane Interactions of Amphiphilic Peptides with Antimicrobial Potential: A Solid-State NMR Study Fillion M., Valois-Paillard G., Lorin A., Noël M., Voyer N., *$Auger M.
16:20 01104 Oxygen-17 NMR Spectroscopy of Biological Systems: Challenge and Progress Wu G.
16:40 01105 A Solid-State 69/71Ga NMR Investigation of Gallium Coordination Compounds Feland B.C., $Wasylishen R.E.
17:00 01106 Probing the Detailed Structure of Cellulose Polymorphs with Solid-State NMR Spectroscopy and Quantum Chemical Calculations *$Brouwer D.H., Langendoen K.P., Regnerus C., Ferrant Q.
17:20 End of Session

PT7Glen 205

Diversity and Challenges of Inorganic Molecular and Materials Modelling (joint with IN)

Organizer(s) - P. Budzelaar, G. Schreckenbach, T. Woo
Chair(s) - T. Woo, J. Zwanziger

13:40 01107 Olefin Epoxidation Mechanism: A Never Ending Controversy. New Mode of tert-Butylhydroperoxide (TBHP) Activation with 5-Coordinate Dioxomolybdenum(VI) Catalysts *$Poli R., Morlot J., Uyttebroeck N., Agustin D.
14:20 01108 The Mechanisms of Palladium-catalyzed Cross-coupling Reactions Maseras F.
15:00 01109 A Theoretical Approach of the Redox Chemistry of CO2 with Lanthanide and Actinide Complexes *Maron L., Castro L., Kefalidis C.
15:40 Coffee Break
16:00 01110 Theoretical Analysis of Chalcogen···Chalcogen Bonding in E4N4 and E82+ (E = S, Se, Te) Moilanen J., *Tuononen H.M., Chivers T.
16:20 01111 Investigation of Iodine and Bromine Halogen Bonded Complexes Wroblewski W., $Goddard J.D.
16:40 01112 Reaction Mechanism of the Addition of Donor-Substituted Ditetrelynes LEEL (E = Si - Sn; L = NMe2) to Small Substates. A Theoretical Study Frenking G., Herrmann M., Shimizu T.
17:20 End of Session

PTGlen 201

ALD/CVD in Electronics, Photonics and Photovoltaics (joint with SS3)

13:40 See SS3.

17:20 End of Session

PTGlen 209

Applied Nanomaterials (joint with MT3)

13:40 See MT3.

17:20 End of Session

PTTELUS 106

Biophysical Chemistry (joint with BM2)

13:40 See BM2.

17:20 End of Session


Tuesday AM

PT1Glen 205

Theoretical Approach to Molecular Spectroscopy

Organizer(s) - T. Ziegler
Chair(s) - T. Ziegler, M. Seth

08:00 01297 Geometric and Electronic Structural Contributions to Fe/O2 Reactivity Solomon E.I.
08:40 01298 The Computation of Magnetic Circular Dichroism Spectra from First Principles $Seth M., Zhekova H., Hernandez-Marin E., Ziegler T.
09:20 01299 Non-Coherent Photon Upconversion in Polyatomic Molecules: Organic Solar Photovoltaic Efficiency Improvements Based on Kinetic Spectroscopy Steer R.P.
10:00 Coffee Break
10:20 01300 Constricted Variational Density Functional Theory as a Golden Mean Between Time-dependent Density Functional Theory and DSCF Method Krykunov M., $Ziegler T., Cullen J.
11:00 01301 Constructive and Destructive Interference Between Electronic Transitions: Dips in Absorption Spectra *Reber C.
11:40 01302 Construction of Accurate Vibronic Models and the Simulation of Electronic Spectra Nooijen M., Endicott J., Goel P., Li Y.
12:20 End of Session

PT3TELUS 111

Multiscale Bio/Physical/Chemical Modelling

Organizer(s) - D. Salahub, P. Noskov, P. Tieleman
Chair(s) - P.-N. Roy, R. Kapral

08:00 01303 Structure and Function of Self-Assembled Elastomeric Proteins *$Pomčs R.
08:40 01304 Atomistic, Coarse-grained, and Statistical Thermodynamic Modeling of "Bicelle" Lipid Mixtures *$Kindt J.T.
09:20 01305 Theoretical Study of Interaction Between Carbon Nanotube and Nucleobases in Water Yamazaki T., Fenniri H.
09:40 01306 Multiscale Modeling of Structure and Dynamical Processes of Multifunctional Gelators *Kobryn A.E., Gusarov S., Liu X., Lyubimova O., Kovalenko A.
10:00 Coffee Break
10:20 01307 Template-directed Protein Misfolding In Silico and in the Cell $Plotkin S.S., Cashman N.R., Das A., Guest W.C.
11:00 01308 Simulation Study of Domains in Lipid Monolayers Baoukina S., Mendez E., $Tieleman D.P.

John C. Polanyi Award Lecture:

11:20 01309 Towards the Multiscale Modeling of Chemical Reactions in Complex Environments from the Hohenberg-Kohn Theorems to Health, Wealth and Happiness Salahub D.R.
12:20 End of Session

PT4TELUS 102

Advances in Laser Analytical and Spectroscopic Techniques

Organizer(s) - Y. Shi, N. Ahmadi
Chair(s) - Y. Shi

08:00 01310 Imaging Ultrafast Dynamics in the Molecular Frame Clarkin O., Hockett P., Stolow A.
08:40 01311 Role of Free-Radical and Methylsilene/Dimethylsilylene in the Reaction Chemistry of Dimethylsilane in a Hot-wire Chemical Vapour Deposition Process Toukabri R., *Shi Y.J.
09:00 01312 The Structure of Ionic Liquids/Metal Electrode Interface Probed by Surface-enhanced Raman Spectroscopy Yang F., Mei J., Xu M., Yuan Y., *$Yao J., Gu R.
09:40 01313 Fiber Optic Sensors for Strain and Vibration: The Photonic Guitar Pickup Saunders J., Avino S., Barnes J., Gagliardi G., Gu X., Mester J., Nicholaou C., *$Loock H.-P.
10:00 Coffee Break
10:20 01314 Laser Desorption Ionization Mechanisms and Applications for Mass Spectrometry and Spectroscopy *$Lipson R.H., Li J.
11:00 01315 Monitoring the Buried Solid-Liquid Interface using Second Harmonic Generation Spectroscopy $Gibbs-Davis J.M., *Azam M.S., Weeraman C.
11:20 01316 Spectroscopic Demonstration of Ortho-Water Enrichment using a Novel Magnetic Focusing Methodology Turgeon P.A., *Ayotte P., Listitin E., Kravchuk T., Meir Y., Alexandrowicz G.
11:40 01317 Up vs Down: Resolving the Polarity of Bonds on Surfaces with Interferometric Nonlinear Vibrational Spectroscopy Covert P.A., Jena K.C., *$Hore D.K.
12:00 01318 Measurement of Third-Order Nonlinear Optical Properties of Carotenoids for Biological Labels in Nonlinear Optical Microscopy Tokarz D., *Cisek R., Barzda V., $Fekl U.
12:20 End of Session

PTTELUS 106

Biophysical Chemistry (joint with BM2)

08:00 See BM2.

12:20 End of Session

PTTELUS 108,109

Electrochemistry with Chemically Modified Surfaces and Non-traditional Techniques (joint with AN2)

08:00 See AN2.

12:20 End of Session

PTMacleod A2,3

Fire and Ice: Atmospheric Chemistry from Biomass Burning to Ice Aerosols (joint with EN2)

08:00 See EN2.

12:20 End of Session


Tuesday PM

PT1Glen 205

Theoretical Approach to Molecular Spectroscopy

Organizer(s) - T. Ziegler
Chair(s) - M. Krykunov, M. Nooijen

13:00 01519 Molecular Electronic Excitation in the Presence of a Plasmonic Environment *$Masiello D.J.
13:40 01520 Theories of Plasmon Enhanced Optical Processes *Schatz G.C.
14:20 01521 Spectroscopy, Structure, and Dynamics of Water: Ice, Liquid, Surface, Clusters Skinner J.L.
15:00 01522 Optical Properties and Organizational Principles of ONLO Based Materials *$Robinson B.H., Eichinger B.E., Tillack A.F., Johnson L.E.
15:40 Break

16:00 01523 Excited State Dynamics in Paradigm Biological Chromophores *$Sension R.J.
16:40 Coffee Break
17:00 End of Session

PT3TELUS 111

Multiscale Bio/Physical/Chemical Modelling

Organizer(s) - D. Salahub, P. Noskov, P. Tieleman
Chair(s) - M. Karttunen, G. Lamoureux

13:40 01524 Simulations of Chemical and Biological Systems From Explosives to Membrane Proteins *$Wei D.Q., Gu R.X., Lian P., Fan H.
14:20 01525 Quantum Molecular Dynamics: From Superfluid Droplets to Biomolecules *$Roy P.-N.
15:00 01526 Multiscale Computational Modeling of the Microstructure-Recalcitrance Relationship in Plant Cell Walls *Silveira R.L., Stoyanov S.R., Gusarov S., Skaf M.S., Kovalenko A.
15:20 01527 Nanocrystalline Cellulose Particles in Electrolyte Solutions: MD/3D-RISM Study Lyubimova O., Cuervo J.E., Stoyanov S.R., Kobryn A.E., Gusarov S., Blinov N., $Kovalenko A.
15:40 Break

16:00 01528 Interactions of Laulimalide, Peloruside, and their Derivatives with Ten Isoforms of b-tubulin Gajewski M., Klobukowski M., Barakat K., Huzil J.T., Tuszynski J.
16:40 Coffee Break
17:00 End of Session

PT8TELUS 102

General

Organizer(s) - Y. Shi
Chair(s) - J. Wang

13:40 01529 Asymmetric Activated Carbon-MnO2 Supercapacitors in Protic Ionic Liquids Castro Ruiz C.A., *Rochefort D., Bélanger D.
14:00 01530 Photoelectrochemical Oxidation Behavior of Hydroquinone in Acidic Media Hu X., Feng J., *Wang J.
14:20 01531 The Detection of Low Volatility Chemical Warfare Agents on Complex Surfaces using PMIRRAS *$Petryk M.W.P., Marenco A.J.
14:40 01532 The Effect of the Chain Alkyl Length on the Properties Ferrocenyl Imidadazolium Ionic Liquid Gélinas B., Forgie J., *$Rochefort D.
15:00 01533 Sulfur 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of Different Sulfur Functionalities $Behyan S., Hu Y., *Urquhart S.G.
15:20 01534 Transport Properties of a Redox-Active Ionic Liquid Through Electrochemical and Physiochemical Measurements Forgie J., Rochefort D.
15:40 01535 Reverse-docking of Sigman's Asymmetric Hetero-Diels-Alder Organocatalysts *$Deslongchamps G., Lambropoulos A.
16:00 End of Session

PT-PoExhibition Hall CD

Poster Session

18:00 01536 Inhibition of Influenza Neuraminidase: Steered Molecular Dynamics for Efficient Screening LeGresley E.B., Greenway K.T., *$Pinto B.M.
18:00 01537 Redox Reactions Between Bromide and Metal Ions and their Application in the Development of New Chemical Oscillators Li J., *Wang J.
18:00 01538 Theoretical Study of Alkyl + O2 and Alkyl + S2 Reactions Lo J.M.H., Premji Z., Clark P.D.
18:00 01539 Spectroscopy and Structure of Cyanoformyl Chloride and Cyanoformyl Bromide XC(O)CN, X = Cl, Br. Pasinszki T., Vass G., Klapstein D., Westwood N.P.C.
18:00 01540 Rheology Modification in Anionic/zwitterionic Surfactant Mixture by Non-aromatic Hydrotropic Salts: Monomeric and Dimeric inducers Singh K., O'Toole Z., McLachlan A.A., *Marangoni D.G.
18:00 01541 Are Extended Structures Based on C52- Viable? *$Sowlati Hashjin S., Matta C.F.
18:00 01542 Aromaticity of Planar Tetracoordinate Carbons; To Be or Not To Be? Sowlati Hashjin S., *$Foroutan-Nejad C.
18:00 01543 Atomic Origins of the Dipole and Polarizability Enhancement Near the Transition States of X + H-CH3 [ XH + CH3 (X=F, Cl) *Sowlati Hashjin S., Matta C.F., Bandrauk A.D.
18:00 01544 Solubilization and Location of Phenol and Benzene in a Nonlinear Amphiphilic EO-PO Block Copolymer Micelles: 1H NMR and SANS Studies Parekh P., Singh K., *Marangoni D.G., Aswal V.K., $Bahadur P.
18:00 01545 A Fragile-Strong Crossover in a Confined Hard Discs Fluid Zaeifi Yamchi M., Ashwin S.S., *Bowles R. K.
18:00 01546 Molecular Dynamics Simulations of Competitive Nucleation in Gold Nanoclusters Asuquo C.C., Bowles R.K.
18:00 01547 An Analysis of Supported and Unsupported Metal-Metal Bonds between Group 6D metals Based on the ETS -NOCV Scheme Ndambuki S., Ziegler T.
18:00 01548 DFT Investigation of the Mechanistic Flexibility of the Chemical Steps of a Glycosylase/b-lyase Enzyme (hOgg1) Kellie J.L., *Wetmore S.D.
18:00 01549 Structure Dependence in the Carbon 1s X-ray Absorption Spectra of n-alkanes $Perera S., Wang J., *Urquhart S.G.
18:00 01550 Computational Mechanism Study: Electrocatalytic Reduction of Carbon Dioxide by Aqueous 4-Methylpyridinium *Smith R.D.L., $Warburton P.L., Poirier R.A.
18:00 01551 Through-Bond and Through-Space Interactions in Small Aromatic Molecules Antal Z.
18:00 01552 Effect of Confinement on the Energy Barrier in Decomposition of HRgX Fitzsimmons A., *Klobukowski M.
18:00 01553 Examining Tubulin-Taxane Interactions with the Fragment Molecular Orbital Method Churchill C.D.M., Klobukowski M., Tuszynski J.A.
18:00 01554 Applying the Fragment Molecular Orbital Method to p-p Interactions Churchill C.D.M.
18:00 01555 Computer Simulations of the Melting of Model Ionic Crystals Lindenberg E.K., $Patey G.N.
18:00 01556 Chemometric Modeling of Catalyst Enantioselectivity by Molecular Orbital Descriptors Trefiak N.R., Fernandez M., *Woo T.K.
18:00 01557 Asymmetric Activated Carbon-MnO2 Supercapacitors in Protic Ionic Liquids Castro Ruiz C.A., *Rochefort D., Bélanger D.
18:00 01558 Partial Molar Volumes and Heat Capacities for Contact- and Solvent-Separated Ion Pairs of MgSO4 and NiSO4 under Hydrothermal Conditions Madekufamba M., *$Tremaine P.R.
18:00 01559 Potential Energy Surfaces at Extreme Conditions of Ultra-High Pressures Yanciw B., Spooner J., Weinberg N.
18:00 01560 MD-generated Volume Profiles for Study of the Transition State Structures for Chain Folding Wiebe H., Weinberg N.
18:00 01561 Theoretical Determination of Partition Coefficients of Linear Perfluorinated Acids Hidalgo A., *$Mora-Diez N.
18:00 01562 DNA Assisted Heterogeneous Integration of micro and nano-devices: Modeling, Control, and Rational Design of Selective Attachment *Yesudas J.P., Dew S.K., $Kovalenko A.
18:00 01563 Molecular Docking as a Tool for the Discovery of Small-molecule Probes for Key Targets in Cancer Research, EphB4 and Carbonic Anhydrase IX Kamstra R., Floriano W., Freywald A., Abraham S.

PT1 - Theoretical Approach to Molecular Spectroscopy posters

18:00 01564 Quantum-Classical Simulation of the IR Spectrum of the OD stretch in HOD/H2O Sun S., *$Hanna G.
18:00 01565 Simulation of Water Structure and Water Nonlinear Vibrational Spectra Next at Solid Surfaces Roy S., *$Hore D.K.
18:00 01566 Mixed Quantum-Classical Liouville Simulation of Nonlinear Optical Response in the Mapping Basis Using the Equation-of-Motion Phase-Matching Approach Rekik N., *$Hanna G.
18:00 01567 Solute-Solvent Interactions by Circular Dichroism Spectroscopy: Methyl Mandelate in DMSO and CDCl3 Poopari M.R., *$Xu Y.
18:00 01568 Chiral Diphosphine Compounds in Solution: Vibrational Circular Dichroism and Density Functional Theory Dezhahang Z., Merten C., Poopari M.R., *$Xu Y.
18:00 01569 Vibronic Simulations of Photodetachment Spectra of Small Biradical Systems Goel P., *$Nooijen M.
18:00 01570 The Solvated Electron in Alcohol Clusters: Structure and Dynamics Mak C.C., *Peslherbe G.H.
18:00 01571 The Routine Construction of Vibronic Models and their Application to Simulation of Photoelectron Spectra Endicott J., $Nooijen M.

PT2 - Fuel Cell Materials for Clean Energy Options posters

18:00 01572 Functionalized Carbon Nanotubes Based Composite Membranes for Polymer Electrolyte Fuel Cells Ramaiyan K., *Vijayamohanan P.
18:00 01573 Monitoring Degradation and Ethanol Oxidation Performance at Pt-based PEM Fuel Cell Catalyst Layers Saleh F.S., *$Easton E.B.
18:00 01574 Novel Core/Shell Design of PtRuIr Nanoparticles for DMFC Anode Catalyst Applications El Sawy E.N., *Birss V.I.
18:00 01576 Effect of the Nanostructure of Pt-loaded Colloid-imprinted Carbons (CICs) on the ORR Activity in PEM Fuel Cells Feng F., Banham D., Fürstenhaupt T., Pei K., Ye S., *Birss V.
18:00 01577 Beneficial Effect of H2S on Ni/YSZ SOFC Anode Performance at Intermediate Temperatures Addo P., Deleebeeck L., *Paulson S., $Birss V.
18:00 01578 Ethanol Oxidation with Binary PtMn/C and Ternary PtMnX/C (X=Fe, Co, Ni, Cu, Mo and, Sn) Alloys Catalysts Ammam M., Easton B.
18:00 01579 Optimization of Solid Oxide Fuel Cell Performance using Multiphysic Computation Manafi Rasi N., *Aslannejad H., Manafi Rasi S., Sadrameli S.M.
18:00 01580 Experimental Evaluation of the Operating Parameters Impact on the Performance of Anode-supported Solid Oxide Fuel Cell *Aslannejad H., Manafi Rasi N., Manafi Rasi S., Sadrameli S.M.
18:00 01581 Synthesis and Electrochemcial Study of Pd-based Nanomaterials for Hydrogen Storage Ostrom C.K., *Chen A.
18:00 01582 Durable Catalyst Supports for Proton Exchange Membrane Fuel Cells (PEMFCs) Abhayawardhana A.D., El-Sayed H.A., *$Birss V.I.
18:00 01583 Effect of Ligand Nature Used in the Synthesis of Non-Noble Metal ORR Catalysts Gharaibeh S., *$Birss V., Birss V.B.
18:00 01584 A Cesium-based Metal-Organic Framework Exhibiting Proton Conductivity Behaviour Wong N.E., $Shimizu G.K.H.
18:00 01585 Effect of the Wettability of Pt/Colloid-imprinted Carbon Catalysts on Oxygen Reduction Activity Li X., Banham D., Feng F., Forouzandeh F., Ye S., Kwok D. Y., *Birss V.
18:00 01586 Photophysics of a Metalloporphyrin as Model System to Study Upconversion Sensitizers in Solar Cells *Ponce C.P., $Paige M.F.
18:00 01587 Alkali Metal Ferrites for Solid Oxide Fuel Cell (SOFC) Anodes Penwell W.D., *Giorgi J.B.
18:00 01588 Y and Mn-Codoped Ceria as Advanced Electrodes for Solid Oxide Fuel Cells Handal H., *Thangadurai V.
18:00 01589 Fabrication of Porous YSZ Anode Support Structures via Tape Casting Method for SOFC Applications P.K. S., Paulson S., *Birss V.
18:00 01590 Sulfonated Poly(arylene ether) Ionomers for Use in Proton Exchange Membrane Fuel Cell Catalyst Layers Strong A., Le Marquand P., Huang W., *Xie Z., $Holdcroft S.
18:00 01591 Preparation, Characterisation and Activity of Pt/Carbon Powder Catalysts Synthesised by the Sacrificial Pt Counter Electrode Pt Deposition Method Francis S.A., *$Bergens S.H.

PT3 - Multiscale Bio/Physical/Chemical Modeling posters

18:00 01592 System Dependent Dispersion Coefficients Using the Concept of Atoms in Molecules Salahub D.R., Noskov S.Y., Sujith K.S.
18:00 01593 Modeling Nile Red Using OPLS All-Atom Force-Field Singh G., Mendez-Villuendas E., *$Tieleman D.P.
18:00 01594 ABC Transporters: A Computational Study Focused on the Inward-facing Conformation of the Human ABCB10 Transporter Corradi V., *$Tieleman D.P.
18:00 01595 A Theoretical Study of 1H NMR Chemical Shielding Tensors in Thiosemicarbazone Derivatives as Anticancer Drug Shaldozi Nobari S., Talei Bavil-Olyai M.R., Behzadi H.
18:00 01596 Theoretical Study of Carbon Nanotube - Self-assembling Organic Nanotube Composite Yamazaki T., Cho J.-Y., Fenniri H.
18:00 01597 Computational Study of Temperature Sensing by Model Peptides in Lipid Bilayers. *Moussatova A., $Tieleman D.P.
18:00 01598 Extreme Coarse Grained Molecular Dynamics Simulations of Induced Curvature Effects by M2 Influenza Protein Clusters on Model Cell Membranes *Mendez Villuendas E., $Tieleman D.P.
18:00 01599 Identification of New Fluorescent Probes to Detect Botulinum Neurotoxin Serotype A by Computer Aid Molecular Design Dadgar S., *Floriano W.
18:00 01600 Effects of Conjugate Thermal Fields in Molecular Dynamics Simulations of Ordering Processes Dittmar H., *$Kusalik P.
18:00 01601 A Computational Investigation of the Structure and Stability of DNA Strands Upon Incorporation of the C8-Bezothienyl-Guanine Adduct Wilson K.A., Millen A.L., Manderville R.A., Wetmore S.D.
18:00 01602 A Computational Study of the Deglycosylation of Natural and Damaged DNA Nucleotides Lenz S., Kellie J., *Wetmore S.D.

PT4 - Advances in Laser Analytical and Spectroscopic Techniques posters

18:00 01603 EC-QCL Photoacoustic Spectroscopy Revealed Additional Infrared Bands in Selected Polyaromatic Hydrocarbon Solids Oladepo S.A., *$Michaelian K.H.
18:00 01604 Sum Frequency Vibrational Spectroscopy of Organized Organic Monolayers:Polarization Mapping Provides New Insights.Sum Frequency Vibrational Spectroscopy of Organized Organic Monolayers:Polarization Mapping Burai T.N., Johansson T.P., Schiffer A., *$Leach G.W.
18:00 01605 An Apparatus for Phase-Senstive Interface Nonlinear Spectroscopy via Heterodyne Sum Frequency Generation Schiffer A., Burai T.N., *$Leach G.W.
18:00 01606 Study of H2-Elimination Pathways in the Catalytic Decomposition of Methylsilanes on a Hot Tungsten Filament Toukabri R., *Shi Y.J.
18:00 01607 Chirped-pulse and Cavity Based Fourier Transform Microwave Spectroscopy of the Methyl Lactate-ammonia Adduct Thomas J., Sukhorukov O., Jäger W., *$Xu Y.

PT5 - Solid State NMR posters

18:00 01608 A Computational Investigation of Spin-Spin Coupling Interactions Involving Three-Centre Two-Electron Bonds Bernard G.M., *$Wasylishen R.E.
18:00 01609 Sensitivity Enhancement of NMR Spectra of Quadrupolar Nuclei in Solids: I> 5/2 Nakashima T.T., *$Wasylishen R.E.
18:00 01610 35Cl Solid-State NMR Studies of Hydrochloride Pharmaceuticals and their Polymorphs Namespetra A.M., Hildebrand M., *$Schurko R.W., Hung I., Gan Z.
18:00 01611 2H/19F MAS NMR studies of MFT/D2O Suspensions *Sidhu P.S., $Hazendonk P., Wang S., Borisov A.S., Mikula R.
18:00 01612 First Principles Calculations and Solid-State NMR Studies fo Sodium Magnetic Shielding and Electric-Field Gradient Tensors. Teymoori R., Terskikh V.V., Wasylishen R.E.
18:00 01613 Elucidation of Hydrogen Bonding Network of Self-Assembled Rosette Nanotubes by Solid-State NMR Yan Z., Tikhomirov G.A., Bouatra S., Brouwer D.H., Myles A., *$Fenniri H.
18:00 01614 Obtaining Distance Information from High-Resolution Double-Rotation NMR of Quadrupolar Nuclei in Solids Perras F.A., *$Bryce D.L.
18:00 01615 Asphaltenes from Oil-Sands Bitumen: Investigating Structure by Solution- and Solid-State NMR Spectroscopy Dutta Majumdar R., *$Hazendonk P., Gerken M., Mikula R.
18:00 01616 14N, 31P, and 35/37Cl Solid-state Nuclear Magnetic Resonance Spectroscopy of Poly(dichlorophosphazene) Borisov A.S., Sun C., $Hazendonk P., *Hayes P.G.
18:00 01617 Recent Advances in Ultra-Wideline 195Pt Solid-State NMR Lucier B.E.G., Reidel A.R., Harris K.J., Johnston K.E., Autschbach J., *$Schurko R.W.
18:00 01618 6,7Li Solid State NMR Studies of Lithium-Ion Environment and Dynamic Process in Li2MP2O7(M=Fe, Mn) as New Series of Cathode Material for Lithium-Ion Batteries He X.
18:00 01619 Investigation of Solid and Solution Complexes of b-cyclodextrin and Perfluorooctanoic Acid Karoyo A.H., Sidhu P., Borisov A.S., $Hazendonk P., *Wilson L.D.
18:00 01620 NMR Spectroscopic Studies of D2O in Sulfonated Poly(ether ether ketone) Fuel Cell Membranes Woudstra J.M., *$Ooms K.J.
18:00 01621 2H Double and Zero Quantum Filtered NMR Spectroscopy of D2O in Collagen VanderSchee C.R., *$Ooms K.J.
18:00 01622 Determination of Structural and Dynamic Information from NMR Spectral Parameters Via DIVAM Opyr M.P., Montina A.D., $Hazendonk P.

PT6 - Physical and Biophysical Mass Spectrometry posters

18:00 01623 Charge Transfer Dynamics in Bridged Donor-Acceptor Molecular Assemblies El-Dali A., Bodwell G.J., Kudale A.
18:00 01624 Structure and Fragmentation of [Zn(A-H)(A)]+ Complexes in the Gas Phase: Loss of H2 when A Contains a Secondary Amine *Gholami A., $Fridgen T.D.
18:00 01625 The Generation of Metal Anions by Organic Acid Decarboxylation in the Gas Phase *Hassan D., Mungham A., Curtis S., Renaud J., $Mayer P.

PT7 - Diversity and Challenges of Inorganic Molecular Modelling posters

18:00 01626 A Combined Experimental/Theoretical Approach to Homogeneous Palladium Catalyst Development for Butadiene Telomerization Jabri A., $Budzelaar P.H.M.
18:00 01627 Adventures in Uranyl Chemistry: Structure, Oxo-functionalization and Electronic Structure Odoh S.O., *$Schreckenbach G., Pan Q.J., Arnold P.L., Love J.B.
18:00 01628 Towards a Polarizable Force Field for Modeling Ionic Liquids Fuel Desulfurization Processes Riahi S., *$Rowley C., Rowley Christoph
18:00 01629 Benzene Hydrogenation on Mo-terminated a-Mo2C (100) Surface, a Density Functional Theory Study $Liu X., Tkalych A., Zhou B., *Salahub D.
18:00 01630 CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study *$Ahmed F., Miura R., Hatakeyama N., Takaba H., Miyamoto A.
18:00 01631 Population Analyses Based on Ionic Partition of Overlap Distributions (IPOD) Chen Y.K., *$Wang Y.A.
18:00 01632 17O Solid-State NMR Studies of Layered Double Hydroxides (LDHs) Li Z., Guiyun Y., *Luming P., Frédéric B., Clare G.P., Weiping D., Xuefeng G., Wenhao D., Nianhua X., $Zhe Q., Sheng T.
18:00 01633 Study of Deuterium Isotope Effects on Acid-Base Equilibria Egorova Y., *$Mora-Diez N., Tremaine P.R.
PTTELUS 106

Biophysical Chemistry (joint with BM2)

13:40 See BM2.

16:40 End of Session

PTTELUS 108,109

Electrochemistry with Chemically Modified Surfaces and Non-traditional Techniques (joint with AN2)

13:40 See AN2.

16:40 End of Session

PTMacleod A2,3

Fire and Ice: Atmospheric Chemistry from Biomass Burning to Ice Aerosols (joint with EN2)

13:40 See EN2.

17:00 End of Session

PTGlen 209

Surfaces of Nanostructures, Nanostructured Surfaces (joint with SS1)

13:20 See SS1.

16:40 End of Session


Wednesday AM

PT1Glen 205

Theoretical Approach to Molecular Spectroscopy

Organizer(s) - T. Ziegler
Chair(s) - D. Bryce, J. Autschbach

08:00 01837 Calculation and Analysis of Magnetic Resonance Parameters, and Where DFT Goes Wrong Autschbach J.
08:40 01838 Experimental Evaluation of the Effectiveness and Accuracy of Computational Models for Organometallic Catalytic Species: Do We Have a Good Model for Ru-mediated Olefin Metathesis? Taylor P.G., Delgado-Jaime M.U., *$Kennepohl P.
09:20 01839 Computational Underpinning of Electronic Circular Dichroism and Nuclear Magnetic Resonance Spectroscopy of Polypeptides Banks A.W., Ngweniform P., Wieczorek M., Bebbington E.M., Langelaan D.N., Reddy T., Rainey J.K.
10:00 Coffee Break
10:20 01840 NMR Interaction Tensors for Cl, Br, and I: Interplay Between Experiment and Theory from Diatomics to Ionic Solids *$Bryce D.L.
11:00 01841 Modelling Isotropic Spin-exchange Interactions in Poly-metallic [nxn] Grid Assemblies M2 to M16 and Beyond (M = Mn, Fe, Co, Ni, Cu). Thompson L.K.
11:40 01842 The Role of Quantum Chemistry Computations in Magnetic Resonance Spectroscopy: From Nuclei in Atoms and Diatomics to Nuclei in Crystals $Wasylishen R.E.
12:20 End of Session

PT4TELUS 102

Advances in Laser Analytical and Spectroscopic Techniques

Organizer(s) - Y. Shi, N. Ahmadi
Chair(s) - N. Moazzen-Ahmadi

08:00 01843 Development and Application of Modern Techniques for High Resolution Rotational Spectroscopy of Unstable Molecules *$van Wijngaarden J.A.
08:40 01844 Combination Bands of the Nonpolar OCS Dimer Involving Intermolecular Modes Rezaei M., Norooz Oliaee J., Moazzen-Ahmadi N.
09:00 01845 Spectroscopy of Chirality and Chirality Recognition: From the Gas Phase to Solution *$Xu Y.
09:40 01846 Molecular Superfluidity in Small Clusters of (pH2)N-HCN Studied with Rotational Spectroscopy Dempster S.P., $Jäger W.
10:00 Coffee Break
10:20 01847 Manipulation and Control of Molecular Beams with Electric and Magnetic Fields Vanhaecke N.
11:00 01848 Infrared Diode Laser Spectroscopy of the Weakly-Bound N2O-CS2 Complex Rezaei M., Norooz Oliaee J., Moazzen-Ahmadi N.
11:20 01849 Spectroscopic Investigation of Superfluidity in He Nano-droplets *$Momose T.
12:00 01850 Sequential Solvation of a Chiral Alpha-Hydroxy Ester: Chirped-pulse and Cavity Based Fourier Transform Microwave Spectroscopy of Methyl Lactate-Water Clusters Thomas J., Sukhorukov O., Jäger W., *$Xu Y.
12:20 End of Session

PTTELUS 111

Antimicrobial and Host-defense Peptides (joint with BM5)

08:00 See BM5.

12:20 End of Session

PTTELUS 108,109

Electrochemistry with Chemically Modified Surfaces and Non-traditional Techniques (joint with AN2)

08:00 See AN2.

PTGlen 209

Surfaces of Nanostructures, Nanostructured Surfaces (joint with SS1)

08:00 See SS1.

12:20 End of Session


Wednesday PM

PT1Glen 205

Theoretical Approach to Molecular Spectroscopy

Organizer(s) - T. Ziegler
Chair(s) - J. Tse, A. Brown

13:40 01975 Monitoring Attosecond Electrons in Coherent Electron Wavepackets-CEWP's *$Bandrauk A.D.
14:20 01976 Modelling Strong-field Ionization and High-harmonics Generation in Many-electron Systems Patchkovskii S., Spanner M.
15:00 01977 Computational Study on the Photophysical Properties of RNA Nucleobase Analogs Gedik M., *$Brown A.
15:20 01978 FMR Spectroscopy of Heavy Atom Radical Ferromagnets: Insights from Theoretical Analysis of Spin-Orbit Effects Winter S.M., Datta S., Kovalev A.E., Hill S., *$Oakley R.T.
15:40 Coffee Break
16:00 01979 Electronic Spectroscopy under Extreme Conditions Tse J.S.
16:40 01980 Spectroscopy to Probe Cluster Structure and Dynamics Mak C.C., Wang X., Jahangiri S., *Peslherbe G.H.
17:20 End of Session

PT4TELUS 102

Advances in Laser Analytical and Spectroscopic Techniques

Organizer(s) - Y. Shi, N. Ahmadi
Chair(s) - Y. Xu

13:40 01981 Characterization of Clusters and Ultrafine Aerosols by Ultraviolet Photoionization Yoder B.L., Litman J.H., *Signorell R.
14:20 01982 Very Large Amplitude Motions in the Argon-Water and Argon-Ammonia Complexes: High Resolution Infrared Spectra Measured with a Quantum Cascade Laser At 6 µm Liu X., *Xu Y.
14:40 01983 Recent Developments in the Spectroscopy of Diatomic Molecules Containing Iridium *$Adam A.G.
15:20 01984 New Infrared Spectra of Ethylene Clusters: (C2D4)2 and (C2D4)3 Rezaei M., Michaelian K.H., McKellar A.R.W., Moazzen-Ahmadi N.
15:40 Coffee Break
16:00 01985 The Structures & Reactivities of Transition Metal Nanoclusters *$Hopkins W.S.
16:40 01986 Infrared Spectra of Weakly-Bound Complexes Using a Quantum Cascade Laser Rezaei M., Michaelian K.H., McKellar A.R.W., Moazzen-Ahmadi N.
17:00 01987 New Spectroscopic Results on Acetylene Dimers and Trimers Norooz Oliaee J., Rezaei M., Moazzen-Ahmadi N., McKellar A.R.W.
17:20 End of Session

PTTELUS 111

Antimicrobial and Host-defense Peptides (joint with BM5)

13:40 See BM5.

17:00 End of Session

PTGlen 209

Surfaces of Nanostructures, Nanostructured Surfaces (joint with SS1)

13:40 See SS1.

17:20 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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