93rd Canadian Chemistry Conference and Exhibition


Physical, Theoretical and Computational Chemistry

Sunday AM

PTPConstitution Hall

Posters

Organizer(s) - M. Cynthia Goh
Chair(s) - C. Goh

From 12:20 until 13:40

Poster sessions are from 12:20 - 13:40 and 17:40 - 19:20.

12:20 00155 Substituted Gemini Surfactant Binding to DNA: Effect of Spacer Group Hydrophobicity *Kaur T., Wettig S., Akbar J., Wang H., Sheinin T.
12:20 00156 Thermodynamic Investigation of the Binding of Dissymmetric Pyrenyl-Gemini Surfactants to DNA *$Wettig S.D., Deubry R., Kaur T., Akbar J., Wang L., Sheinin T.
12:20 00157 Insertion Complexes of Organic Molecules and Ion-Pair Linkers Kochhar G., *$Naumkin F.Y.
12:20 00158 Thionine Sensitized Areobic Photooxidation of Thiourea in Acidic Medium *$Azmat R., Saleem N.
12:20 00159 Structures and Energetics of [UnCa]2+ (n=14-4, U=Uracil) Clusters by Blackbody Infrared Radiative Dissociation (BIRD) and Theoretical Studies Gillis E.A.L., *$Fridgen T.D
12:20 00160 An Ornstein-Zernike-like Model for the Exchange-Correlation Hole in the Homogeneous Electron Liquid *$Cuevas Saavedra R., Ayers P. W.
12:20 00162 Kinetics of Proton Depended Oxidation of Diethylthiourea with Methylene Green in Aqueous Medium Ahmed T., *Azmat R., $Uddin F., Ahmed K.
12:20 00163 A Facile and Convenient Computational Determination of Group Electronegativity Moran M.D., Jones J.-P., Prakash G.K. S., Olah G.A., Wilson A.A., Houle S., *$Vasdev N.
12:20 00164 Isotope Effects on Ionization Constants of CH3COOH and CH3COOD Measured in H2O and D2O from 100 oC to 275 oC and 20 MPa Erickson K.M., *Tremaine P.R., Raffa D.
12:20 00165 Viscosity Models for Liquid Mixtures *Al-Gherwi W.A., $Asfour A.A.
12:20 00166 Ion Association in Dilute NiSO4 Aqueous Solutions Based on AC Impedance Spectroscopy from 398-448 K at 19 MPa and the Standard Thermodynamic Properties for the Association Reaction Madekufamba M., *Tremaine P.R.
12:20 00167 Intriguing Behaviour of Degenerate Ground States in Density Functional Reactivity Theory Johnson P.A., Cárdenas C., *$Ayers P. W.
12:20 00168 An Ab Initio Study of the Thermodynamics and Kinetics of Beryllium(II) Hydrolysis *Pye C.C.
12:20 00169 Coordinate Scaling of the Kohn-Sham Exchange Energy Functional: A Legendre Transform Approach to the Optimized Effective Potential *$Cuevas-Saavedra R., Ayers P. W.
12:20 00170 Second Generation Peroxyl Radical Clocks Hanthorn J.J., Jha M., *$Pratt D.A.
12:20 00171 In Situ High-pressure Study of Sodium Amide by Raman and Infrared Spectroscopy Liu A., *Song Y.
12:20 00172 Two-Dimensional Photon Echo Spectroscopy of CdSe Nanocrystal Quantum Dots Wong C.Y., Scholes G.D.
12:20 00173 Active Site Dynamics and Large Scale Domain Motions of Sulfite Oxidase: A Molecular Dynamics Study Pushie M.J., *$George G.N.
12:20 00174 Complexation of Cavitands with a Fluorescent Guest Molecule Yundt N.P., $Lagugné-Labarthet F.
12:20 00175 Methods for Finding Transition States on Reduced Potential Energy Surfaces *Burger S.K., $Ayers P.W.
12:20 00176 Chemical Control of the Self-Assembly of an Engineered Tobacco Mosaic Virus Coat Protein Zahr O.K., Korpany K.V., *$Blum A.S., Bruckman M.A., Soto C.M., McDowell H., Lin J., Ratna B.R.
12:20 00177 Quasichemical Theory of Ion Solvation: Validation and Extension to Amide-Containing Solvents Rowley C.N., Yu H., Whitfield T., *$Roux B.
12:20 00178 To Stabilize the Merocyanine Form of Spirooxazine by Zinc Complexation: Approach to a Bistable Photochemical Switch Stairs R.A., Tian T., Wyer M., Mosey N., Dust J.M., Kraft T.M., *Buncel E.
12:20 00179 Broadband Microwave Spectrum of 1,1,1-trifluoro-2-butanone Evangelisti L., Sedo G., *$van Wijngaarden J.A.
12:20 00180 Complex Oscillations in a Chemical System with Coupled Nonlinear Feedbacks Zhao J.P., *Li J., Wang J.
12:20 00181 Double Ionisation and Ionic Fragmentation of the Isomers Propyne and Allene Neville J.J., Igarashi R., Sankari A., Sankari R., Zuin L.
12:20 00182 Formation and Persistence of Ar2H+ Formed in Electron Bombardment Matrix Isolation Conditions Baldwin J., Parnis J.M., *Thompson M.G.K.
12:20 00183 Complex Behavior in the Coupled Autocatalytic Reaction Processes *Li J., $Wang J.
12:20 00184 The Micellar and Surface Properties of a New Type of Dimeric Surfactant Pentaerythritol Based Dimeric Surfactants Jahan N., Karpichev Y., Paul N., Mercer T., Tran T., $Grindley T.B., Petropolis C.P., Marangoni D.G.
12:20 00185 High-Pressure Raman Microscopy Investigation of Azobenzene Isomerisation Singleton T.A., Ramsay K.S., Butler I.S., *Barrett C.J.
12:20 00186 Observation of Acoustic Phonons in Thin Monocrystalline Bismuth Films Moriena G., Hada M., Matsuo J., Lu C., Jean-Ruel H., Gao M., Cooney R., Karantza A., Sciaini G., *$Miller R.J.D.
12:20 00187 A Two-step "Green" Approach Towards Smaller Au Nanoparticles with Significantly Enhanced Colloidal Stability Ma D., Zhang J., Riabinina D., Chaker M.
12:20 00188 Viscoelastic Surfactant Solutions Petropolis H., Singh K., *$Marangoni D.G., Perry M., Bahadur P.
12:20 00189 Mechanistic Studies of Allium-Derived Antioxidants Lynett P.T., Butts K., Vaidya V., $Pratt D.A.
12:20 00190 A Molecular Dynamic Study of 2-(4-butyloxyphenyl)-5-octyloxypyrimidine (2PhP) and 5-(4-butyloxyphenyl)-2-octyloxypyrimidine (5PhP) Liquid Crystal Phases Pecheanu R., Cann N.M.

Graduate Student Posters - General PT

12:20 00191 An Interfacial Examination of the Interactions Between Gemini Surfactants, Neutral Helper Lipids and Deoxyribonucleic Acid Akbar J.R., *$Wettig S.D.
12:20 00192 Origin of the High Fidelity of RNA Pol II - A Computational Approach de la Lande A., Zhang R., *$Salahub D.R.
12:20 00193 Synthesis and Aggregation Properties of Dissymmetric Phytanyl-Gemini Surfactants for use as Improved DNA Transfection Vectors Wang H., *$Wettig S.D.
12:20 00194 Electrochemical Studies of Ceramic Carbon Electrodes Prepared with Sulfonated Organosilane Precursors Eastcott J.I., *$Easton E.B.
12:20 00195 Study of the Decomposition of Methylsilanes on a Hot Metal Filament (W and Ta) Toukabri R., Shi Y.
12:20 00196 Plasmonic Properties of Fischer's Patterns: Polarization Effects Galarreta B.C., Norton P.R., *$Lagugné-Labarthet F.
12:20 00197 Exploring the Effect of Methyl Substitution on the Structures, IR Spectra, and Electronic Transitions of Disilacyclobutane Molecules $Cai Z., *Shi Y.J.
12:20 00198 Femtosecond Molecular Photocrystallography Gao M., Jean-Ruel H., Cooney R.R., Lu C., Sciaini G., Moriena G., Miller R.J.D.
12:20 00199 Quantum Chemical Studies on the Mechanical Activation of Pericyclic Reactions Kochhar G.S., Bailey A., *Mosey N.J.
12:20 00200 A Combined MD and QM/MM Investigation on Substrate Binding and Catalytic Mechanism of threonyl-tRNA Synthetase Huang W., Bushnell E., Llano J., *$Gauld J.W.
12:20 00201 Novel Nanoscale Architectures of Tobacco Mosaic Virus Coat Protein for the Design of Functional Materials Korpany K.V., Zahr O.K., *$Blum A.S., Bruckman M.A., Soto C.M., McDowell H., Ratna B.R.
12:20 00202 An Investigation in the Generation of Peroxynitrite in the Presence of Heme Enzymes Ion B., Bushnell E.A.C., Llano J., *$Gauld J.W.
12:20 00203 Morphology and Lateral Diffusion of Bicellar Mixtures Containing Pluronic F68 Mahathantila I.D., *Macdonald P.M.
12:20 00204 Quantitative Determination of Cell Surface Markers on Chronic Lymphocytic Leukemia (CLL) Cells Niu S., Berini P., Wang C., Zou S., Chan R.
12:20 00205 Solid State Electrolytes for Li Ion Batteries Spencer L., Goward G.R., Thangadurai V.
12:20 00206 An Investigation into the Binding of Arachidonic Acid and O2 Within the Active Site of 8RLOX Bushnell E.A.C., Llano J., *$Gauld J.W.
12:20 00207 Preventing Merocyanine (MC) Ring Closure to the Spiropyran (SP) in an SP-MC Photoswitch Boyd A.R., Jessop P.G., Buncel E.
12:20 00208 An Investigation into the Importance of an Amino Acid Residue in the Peroxidation of Arachidonic Acid by 8RLOX Jamil R., Bushnell E.A.C., Llano J., *$Gauld J.W.
12:20 00209 N-Representability of the 2nd-Order Reduced Density Matrix: Necessary Diagonal Conditions Johnson P.A., *$Ayers P. W.
12:20 00210 Temperature and Solvent Dependence of CdSe/CdTe Nanorod Spectra Lo S.S., Khan Y., Jones M., *$Scholes G.D.
12:20 00211 Energy Transfer Studies Using Rare Earth Doped Upconverting NaYF4 Nanoparticles Goel V., Lennox R.B., Perepichka D.F.
12:20 00212 Solid State NMR: Proton Detection in Proteorhodopsin Ward M.P., Shi L.S., Lake E., Ahmed M.M., Zhang W., Brown L.S., $Ladizhansky V.
12:20 00213 33S Ultrahigh-Field Solid-State NMR and First Principles Calculations in Inorganic Sulfates Pallister P.J., *Moudrakovski I.L., $Ripmeester J.A., Enright G.D.
12:20 00214 Molecular Mechanism of Amyloid Inhibition by Inositol Li G., $Pomes R.
12:20 00215 Environmentally Friendly Synthesis of Polypyrrole within Polymeric Nanotemplate - Mechanism of Polypyrrole Synthesis *Li X., $Malardier-Jugroot C.
12:20 00216 Synthesis of Supported Nanoparticles toward Catalytic Reactions $Pardoe A., Netto-Ferreira J.C., Stamplecoskie K.G., Scaiano J.C.
12:20 00217 Sulfur 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) of Thiol and Thioether Compounds Behyan S., Hu Y., Urquhart S.G.
12:20 00218 Generalized Exciton Model Applicable to Nanomaterial Heterojunctions *$Khan Y.R.
12:20 00219 Solid-State Vibrational Spectra from DFT Calculations $Kuss C., Liang G., *Schougaard S.
12:20 00220 Antioxidant Potential of Substituted Tertiary-Benzylamine Selenols Heverly-Coulson G.S., Boyd R.J.
12:20 00221 Conformational Study of Glycosylated Peptides Naziga E.B., Wetmore S.D., Schweizer F.

Coherence and Decoherence in Molecular Dynamics

12:20 00223 Long-Lived Coherences in Two-Dimensional Photon Echo Spectroscopy Halpin A., Prokhorenko V.I., $Miller R.J.D.
12:20 00224 Two-Dimensional Photon Echo Spectroscopy of the Isomerization of Retinal in Bacteriorhodopsin Prokhorenko V.I., Halpin A., Johnson P.J.M., $Miller R.J.D., Brown L.
12:20 00225 Relation Between Entanglement and the Inverse Participation Ratio of Molecular Aggregates: A Numerical Study Smyth C., Scholes G.D.
12:20 00226 Collisional Decoherence of Internal State Superpositions in a Trapped Ultracold Gas *Hemming C.J., $Krems R.V.
12:20 00227 Dynamics of Decoherence in the Haken-Strobl Model *Singh N., $Brumer Paul
12:20 00228 Computer Simulations of Proton Transfer Between a Histidine and Water Ayissi S., $Consta S.

Theoretical Chemical Physics

12:20 00230 Theoretical Computations on the Retro-ene Reactions: Allyl Methyl Amine Pyrolysis in the Gas phase *$Izadyar M., Harati M.
12:20 00231 Application of the Constrained Variation DFT Method to Charge Transfer Excitations in Donor-Acceptor Complexes Ziegler T., Krykunov M.
12:20 00232 Calculation of MCD Spectra with TDDFT Seth M., Hernandez-Marin E., Zhekova H., Ziegler T
12:20 00233 TDDFT Gradients- Excited State Geometry Optimizations with ADF Seth M., Ziegler T.
12:20 00234 Thermal Conductance of the Fermi-Pasta-Ulam Chains: Atomic to Mesoscopic Transition Nicolin L., $Segal D.
12:20 00236 Structures and Interaction of Actinyl Species Adsorbed onto Rutile (110) Surface: A Density Functional Study $Pan Q.-J.an, *Schreckenbach G.
12:20 00237 Investigation of the Extended Spin-Boson Model with QUAPI Method Yu C.X., $Segal D,
12:20 00238 Density Functional Calculations of Substituted (-SH, -S, -OH, -Cl) Hydrated Ions of Hg2+ Afaneh A., *Schreckenbach G., Wang F.
12:20 00239 Three-body Interactions in Clusters CO-(pH2)n *Manzhos S., Nakai K., $Yamashita K.
12:20 00240 Hirshfeld-I Population Analysis Along the Reaction Path of SN2 Reactions Echegaray E., *$Ayers P. W., Toro-Labbé A.
12:20 00241 pKa Predictions for Buried Protein Residues: Empirical vs. Poisson-Boltzmann Methods Mohammed A.A.K., Burger S.K., Ayers P.W.
12:20 00242 Molecular Mechanism of Proton Uptake in Cytochrome c Oxidase Caplan D.A., Henry R., Ching-Hsing Y., Fadda E., *$Pomès R.
12:20 00243 Nonempirical Density-Functional Theory for Van der Waals Interactions Arabi A.A., *Becke A.D., Kannemann F.O.
12:20 00244 Theoretical and Simulation Study of Charge-induced Conformational Transitions of Poly(ethylene glycol) Chung J.K., $Constas S.
12:20 00245 Model Studies of a Polaron in a DNA Cation Wu J., *Boyd R.J.
12:20 00246 Building a Better Thermostat: Exploiting the Geometry of Non-Hamiltonian Phase Space *$Ezra G.S., Collins P., Sergi A., Wiggins S.

Graduate Student Posters - Theoretical Chemical Physics

12:20 00247 Uncovering Order in Disorder: A Molecular Simulation Study of the Self-Assembly of Elastin *Rauscher S., $Pomès R.
12:20 00248 Novel Basis-Set Free Approaches to Solving the Electronic-Schrödinger Equation *$Anderson J.S.M., Ayers P.W.
12:20 00249 Atomistic Mechanisms of Host Toxicity in Antimicrobial Peptides Neale C., Hsu J., Madill C., Yip C., *$Pomes R.
12:20 00250 Theoretical Investigation of Molecular Ion Solvation in Aqueous Clusters Jahangiri S., *Peslherbe G.H.
12:20 00251 Actinide and Cisplatin Complexes in the Hydrophobic Cavities of Tetrabrachion Odoh S.O., *$Schreckenbach G., Stetefeld J.
12:20 00252 Systematic Design of Unimolecular Star Copolymer Micelles Using Molecular Dynamics Simulations Huynh L., Neale C., Pomès R., *Allen C.
12:20 00253 Theoretical Studies of Electron Solvation Dynamics in Photoexcited Iodide-Polar Solvent Clusters Mak C.C., Peslherbe G.H.
12:20 00254 Molecular Basis for the Solvation and Reconstructive Denaturation of Proteins by Detergents Holyoake J., Privé G., *$Pomès R.
12:20 00255 Testing Kinetic Energy Functional for 2-Density Functional Theory Chakraborty D., $Ayers P. W.
12:20 00256 A Direct Dynamics Study of H Transfer in Clusters of OH-H2O on Pt(111) *$Manzhos S., Yamashita K., Goyer F., Iftimie R., Rivard Gaudreault U.
12:20 00257 Evaluation of Ground-State Correlation Energies Using an Empirical Model *Noorizadeh S., Parsa H.
12:20 00258 NICS-Rate as a New Measure of Aromaticity in Inorganic Clusters Noorizadeh S.
12:20 00259 Inelastic Collisions in Ultracold Gases Confined by One-dimensional Optical Lattices Li Z., *$Krems R.V.
12:20 00260 Atomistic and Coarse-Grained Molecular Dynamics Simulations of Ab40/SDS Micelle Interaction *Jalili S.
12:20 End of Session


Sunday PM

PT1Room 203 D

Bioplasmonics

Organizer(s) - G. Walker
Chair(s) - G. Walker

13:40 00403 Bioplasmonic Sensors Based on Gold Nanostructures *$Brolo A.G.
14:20 00404 The Role of Geometry, Period, and Array Symmetry on the Extraordinary Optical Transmission of Composite Nanoparticle Nanoaperture Arrays *$Waldeck D.H.
15:00 00405 Surface Enhanced Raman Spectroscopy: Connecting Theory and Experiment *$Schatz G.C.
15:40 Coffee Break
16:00 00406 Nanohole, Microhole and Nanodot Arrays as Raman and SPR (Bio)Chemical Sensors *Masson J.F., Live L.S., Murray-Méthot M.P.
16:40 00407 Tailored Plasmonic Nanostructures for Enhanced Sensing and Spectroscopy *$Gordon R., Brolo A.G., Sinton D., Kavanagh K.L.
17:20 00408 Lipid Bilayer Functionalized Aperture Arrays in Au Surfaces for Sensing Applications Ip S., Kofke M., Waldeck D.H., *$Walker G.C., Li J.
17:40 00409 Designing and Tuning Fisher's Pattern for Raman Studies of Organized Bioassemblies *$Lagugné-Labarthet F., Galarreta B.C.
18:00 End of Session

PT2Room 201 D

Coherence and Decoherence in Molecular Dynamics

Organizer(s) - Paul Brumer
Chair(s) - P. Brumer

13:40 00410 Spatial Separation of Enantiomers by Coherent Optical Means Shapiro M., *Li X., $Shapiro M.
14:20 00411 Molecular Vibrational Cooling Through Optical Pumping Using Shaped Laser *$Pillet P.
15:00 00412 Tuning Two-body and Many-body Dynamics of Ultracold Molecules with Laser Fields *$Krems R.V., Herrera F., Alyabyshev S., Li Z., Litinskaya M.
15:40 Coffee Break
16:00 00413 Decoherence in Nanoscale Materials Prezhdo O.V.
16:40 00414 Mechanistic Coherent Control Experiments Brixner T.
17:20 00415 Indistinguishability and Interference in the Coherent Control of Atomic and Molecular Processes Gong J., Brumer P.
18:00 End of Session

PT3Room 201 C

Electrochemistry and Electrocatalysis

Organizer(s) - Gregory Jerkiewicz; Michael Eikerling

13:40 See AN4

18:00 End of Session

PT4Room 202 D

Force Spectroscopy on Macromolecules: From Single Molecules to Materials (joint with MS5)

Organizer(s) - Hongbin Li
Chair(s) - H. Li; G. Walker

13:40 See MS5

18:00 End of Session

PT7Room 201 A

Solid State NMR: Methods and Applications

Organizer(s) - David Bryce; Gillian Goward
Chair(s) - D. Bryce

13:40 00416 Developing NMR Tools to Study Nanoliter Solids and Liquids Samples Kentgens A.
14:20 00417 High-Resolution NMR of Nanolitre-sized Solid and Semi-solid Samples with Magic Angle Coil Spinning (MACS) *Aguiar P.M., Wong A., Bonhomme C., Babonneau F., $Sakellariou D.
14:40 00418 Multinuclear Solid-State NMR Studies of Microencapsulated Scandium Catalysts Rossini A.J., Hildebrand M.P., *$Schurko R.W., Hazendonk P.W.
15:00 00419 Recent Progress in Dipolar Recoupling of Quadrupolar Nuclei and High-Resolution Proton Solid-State NMR *$Brinkmann A., Moudrakovski I., Vasa S.K., Janssen H., Grimminck D.L.A., Meerts W.L., Kentgens A.P.M., Edén M.
15:20 00420 Solid-State NMR Study of the Mechanism of Action of Novel Amphipathic Cationic Peptides in Model Membranes *$Auger M., Noël M., Lorin A., Manai R., Valois-Paillard G., Provencher M.-E., Voyer N.
15:40 Coffee Break
16:00 00421 NMR Spectroscopy and Polymorphism Ripmeester J., Terskikh V., Moudrakovski I., Brinkmann A., Enright G., Lang S., Ratcliffe C.
16:40 00422 High-Resolution 13C NMR Spectroscopy in Non-perfluorinated Systems *$Hazendonk P., Borisov A., Montina T., Wormald P.
17:00 00423 Structure of Acidic Guanosine 5'-Monophosphate G-Quadruplexes Confirmed 50 Years Later Using Solid-State NMR Experiments Kwan I.C.M., $Wu G.
17:20 00424 New Advances in Ultra-Wideline Solid-State NMR Spectroscopy *$Schurko R.W., Hamaed H., Harris K.J., Lucier B.E.G., MacGregor A.W., O'Dell L.A., Rossini A.J.
17:40 End of Session


Monday AM

PT1Room 203 D

Bioplasmonics

Organizer(s) - G. Walker
Chair(s) - D. Waldeck

08:00 00777 Development of Nanoholes-Based Sensors for Early Dection of Ovarian Cancer Chou Y.W., Duan X.B., Sinton D., Gordon R., Brolo A.G.
08:20 00778 The Effect of the Geometric Parameter on the Sensitivity of Nanohole Arrays Valsecchi C., Raman M., $Brolo A.
08:40 00779 Plasmonic, Surface-Enhanced Raman Scattering, Surface-Enhanced Fluorescence and Single Molecule Detection *$Aroca R.F., Moula G., Guerrero A.
09:20 00780 Plotting Cellular Cartography with Plasmonic Nanoparticles *$Tay L.-L., Kennedy D., Pezacki J.P., Hulse J.E.
10:00 Coffee Break
10:20 00781 Development of Biosensors Based on Long-Range Surface Plasmons *$Berini P.
11:00 00782 Trapezoidal Dual-Function Plasmonic Waveguide Xu M.Y.-C., *$Aitchison J.S.
11:20 00783 Silver Nanoparticles on a Plastic Patform for Bio-sensing Fan M.K., *Brolo A.G.
11:40 00784 Nanoparticles and Fungi - A Recipe for Novel Data Acquisition *$Gough K.M., Kaminskyj S.G.W, Isenor M.
12:20 End of Session

PT2Room 201 D

Coherence and Decoherence in Molecular Dynamics

Organizer(s) - Paul Brumer
Chair(s) - R. Kapral

08:40 00785 Reducing or Avoiding Decoherence to Improve Optical and Magnetic Resonance Molecular Imaging *$Warren W.S., Fischer M.F., Branca R.T.
09:20 00786 Interfering With Molecular Dynamics Principles and Applications *$Dantus M., Pestov D., Lozovoy VV.
10:00 Coffee Break
10:20 00787 Physical/Theoretical Coherence Presentation (Title to come) Hochstrasser R.M.
11:00 00788 Coherent Multiple-Quantum Multidimensional Spectroscopy of Exciton Correlations Nelson K.A.
11:40 00789 Quantum-coherent Energy Transfer by Marine Cryptophyte Algae *$Scholes G.D.
12:20 End of Session

PT3Room 201 C

Electrochemistry and Electrocatalysis

Organizer(s) - Gregory Jerkiewicz; Michael Eikerling

08:00 See AN4

12:20 End of Session

PT7Room 201 A

Solid State NMR: Methods and Applications

Organizer(s) - David Bryce; Gillian Goward
Chair(s) - Y. Huang

08:20 00790 Sorting Structural Reality from the Artifacts: In Search of Membrane Protein Functional Understanding *$Cross T.A., Sharma M., Busath D.D., Zhou H.-X.
09:00 00791 Structural Studies of Amyloid Fibrils, Neurotoxic Oligomers, and Other Peptide Assemblies by Solid State NMR *$Sharpe S.J., Walsh P., Yau J., Simonetti K.
09:20 00792 Structure and Dynamics of Membrane Proteins Studied by Solid State NMR *Ladizhansky V., Shi L., Kawamura I., Ward M., Lake E., Ahmed M., Brown L.
09:40 00793 Oxygen-17 NMR Spectroscopy of Proteins *$Wu G.
10:00 Coffee Break
10:20 00794 PFG-MAS Diffusion Microscopy of Lipid Rafts *$Spence M.M.
11:00 00795 Multiple Quantum Filter NMR Methods for Determining Water Environments in Hydrated Membranes *$Ooms K.J., Blackburn M., Vanderveen J., O'Neill N.
11:20 00796 Diffusion NMR and Bicelle Morphology *$Macdonald P.M.
11:40 00797 Solid-State 115In NMR of Indium Low-Oxidation State Complexes Hamaed H., Cooper B.F.T., Ye E., Terskikh V.V., Macdonald C.L.B, *$Schurko R.W
12:00 00798 Investigations of the Ammonium Borohydride System - Potential Hydrogen Storage Materials Ratcliffe C.I., Brinkmann A., Flacau R., Klug D.D., Lang S., Moudrakovski I.L., O'Dell L.A., Ripmeester J.A., Yao Y., Pallister P.
12:20 End of Session


Monday PM

PT1Room 203 D

Bioplasmonics

Organizer(s) - G. Walker
Chair(s) - A. Brolo

13:40 00965 Effects of Coherent Interactions on the Sensor Response of Surface-supported Gold Nanoparticle Plasmonic Crystals *$Sabarinathan J.
14:20 00966 Antibody Coated Metal Nanoparticles for Plasmonic Based Biosensing *$McDermott M.T., Laurentius L., Yang N.
15:00 00967 OMCVD Grown Au Nanoparticles and their Application in Biosensing *$Mittler S.
15:40 Coffee Break
16:00 00968 Measuring Membrane Protein Aggregation and Function Using Surface Enhanced Raman Scattering and Multimodal Imaging Pezacki J.P., Kennedy D.C., Tay L.L.
16:40 00969 Targeted NanoBiophotonics for In Vivo Cancer Imaging and Therapy *$Zheng G.
17:20 00970 Detection of Chronic Lymphocytic Leukemia Cell Surface Markers using Surface Enhanced Raman Scattering Gold Nanoparticles MacLaughlin C.M., Nguyen C.T., Memon S., Parker E., Lam E.T., Wang C., $Walker G.C.
17:40 00971 The Evolution of Au Nanorod Self-assembly and its Effects on SERS Lee A., Brolo A., Gordon R., *$Kumacheva E.
18:00 End of Session

PT2Room 201 D

Coherence and Decoherence in Molecular Dynamics

Organizer(s) - Paul Brumer
Chair(s) - R. Kapral

13:40 00972 Optimization of Energy Transfer Processes in Photosynthetic Systems Cao J.
14:20 00973 Coherent Excitation Energy Transfer in Hybrid Bio-Synthetic Light Harvesting Systems *$Coker D.F., Huo P., Rivera T.
15:00 A. Aspuru-Guzik

15:40 Coffee Break
16:00 00974 Interplay of Quantum Coherence and Non-Markovian Effects in the Resonance Energy Transfer Between Soft Molecules *Jang S.
16:40 00975 Electronic Decoherence in Trans-Polyacetylene Oligomers Franco I.
17:00 00976 2D Photon Echo Spectroscopy of Excimers in the Conjugated Polymer MEH-PPV Casey J.P., *$Scholes G.D.
17:20 End of Session

PT3Room 201 C

Electrochemistry and Electrocatalysis

Organizer(s) - Gregory Jerkiewicz; Michael Eikerling

13:40 See AN4

18:00 End of Session

PT7Room 201 A

Solid State NMR: Methods and Applications

Organizer(s) - David Bryce; Gillian Goward
Chair(s) - G. Penner

13:40 00977 Nano- and Microstructure Formation in Complex Materials: Glass and Concrete *$Zwanziger J.W., MacDonald J.L., Chen B., Werner-Zwanziger U., Forgeron D.
14:20 00978 NMR Investigations of Phase Separation and Crystallization in Molybdenum-Bearing Model Nuclear Waste Glasses *$Kroeker S., Martineau C., Michaelis V.K., Higman C., Schuller S., Farnan I.
14:40 00979 Solid State 73Ge NMR Spectroscopy of Organogermanium Compounds Hanson M.A., Huang Y., *$Baines K.M.
15:00 00980 Natural Abundance Ultra-High Field 43Ca Solid State NMR of Cement-based Materials *Moudrakovski I.L., Alizadeh R., Beaudoin J.J.
15:20 00981 Big Spins and Big Quadrupoles Bain A.D.
15:40 Coffee Break
16:00 00982 Characterization of 1:1 Adducts of Triarylphosphines and Gallium Trihalides by Solid-State 31P and 71Ga NMR and Computational Quantum Chemistry *$Wasylishen R.E., Chen F., Ma G., Bernard G.M., Cavell R.G., McDonald R., Ferguson M.J.
16:40 00983 Comparing Quantum Chemical Calculation Methods for Structural Investigation of Zeolite Crystal Structures by Solid-State NMR Spectroscopy *$Brouwer D.H., Moudrakovski I.L., Darton R.J., Morris R.E.
17:00 00984 Predicting 13C Lineshapes of Linear Guest Molecules in Cage Complexes with Molecular Dynamics Simulations *Alavi S., Mohammadi-Manesh H., Najafi B., Dornan P., $Woo T.
17:20 00985 Chemical Shift Correlation NMR Spectroscopy with Indirect Detection in Fast Rotating Solids Mao K., Althaus S., Pruski M.
18:00 End of Session


Tuesday AM

PT2Room 201 D

Coherence and Decoherence in Molecular Dynamics

Organizer(s) - Paul Brumer

09:20 01438 Coherent Control of Retinal in Bacteriorhodopsin in Strong Fields: The Myths and Reality *Prokhorenko V.I., Halpin A., Johnson P.J.M., Brown L.S., $Miller R.J.D.
10:00 Coffee Break
10:20 01439 Ab Initio Multiple Spawning and Decoherence Around Conical Intersections Martinez T.J.
11:00 01440 Non-resonant, non-perturbative Dynamic Stark Control of Quantum Dynamics *$Stolow A.
11:40 01441 Understanding Excited State Dynamics Using Quantum Control Tools *$Kleiman V.D.
12:20 End of Session

PT3Room 201 C

Electrochemistry and Electrocatalysis

Organizer(s) - Gregory Jerkiewicz; Michael Eikerling

08:00 See AN4

12:20 End of Session

PT4Room 203 D

Force Spectroscopy on Macromolecules: From Single Molecules to Materials (joint with MS5)

Organizer(s) - Hongbin Li
Chair(s) - M. Grandbois; C. Yip

08:00 See MS5

12:00 End of Session

PT9Room 201 F

Theoretical Chemical Physics

Organizer(s) - Jeremy Schofield; Dvira Segal

08:40 01442 Studies of the Dissociation of Charged Protein Complexes in the Gas Phase Wanasundara S.N., Fegan S., *$Thachuk M.
09:20 01443 Spectroscopic Response Functions from Semiclassical Dynamics Gruenbaum S.M., *$Loring R.F.
10:00 Coffee Break
10:20 01444 Generalized Ensemble Methods for Conformational Sampling of Rugged Energy Landscapes *$Pomès R., Rauscher S., Neale C.
11:00 01445 Steering Electrons on Moving Pathways *$Beratan D.N.
11:40 01446 Molecular Mechanism of Selective Cation Binding to Membrane Proteins Zhao C., Lev B., Noskov S.Y.
12:20 End of Session

PTPConstitution Hall

Posters

Organizer(s) - M. Cynthia Goh
Chair(s) - C. Goh

From 12:20 until 13:40

Poster sessions are from 12:20 - 13:40 and 17:40 - 19:20.

Solid State NMR: Methods and Applications

12:20 01447 Designing and Tuning Fisher's Pattern for Raman Studies of Organized Bioassemblies *$Lagugné-Labarthet F., Galarreta B.C.
12:20 01448 A New Method for the Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory *$Ziegler T., Skachkov D., Krykunov M., Kadantsev E.
12:20 01449 Solid-State 115In and 109Ag NMR Study of In+ and Ag+ in Neutral Weakly Coordinating Environments Lo A.Y.H., Jurca T., Richeson D.S., *Bryce D.L.
12:20 01450 Multinuclear Solid-State NMR of Octahedral YF3 Nanoparticles Lucier B.E.G., Lemyre J, Ritcey A.M., *$Schurko R.W.
12:20 01451 The Utilization of Frequency-Swept Echo Pulse Sequences for Bandwidth Improvement in Wideline Solid-State NMR Spectra Harris K.J., Mireault C., *$Schurko R. W.
12:20 01452 Solid-State Iodine-127 NMR Spectroscopy and GIPAW DFT Study of Inorganic Iodide-Containing Systems Widdifield C.M., *Bryce D.L.
12:20 01453 Influence of Doping PWA/ SiO2 Inorganic Material into Nafion Studied Using Solid-State NMR Ma C.Y., $Goward G.R.
12:20 01454 Solid-State Nuclear Magnetic Resonance Spectroscopy of Polyphosphazenes Borisov A.S., Hazendonk P., Hayes P.G.

Graduate Student Posters - Solid State NMR: Methods and Applications

12:20 01455 73Ge Solid State NMR Investigation of Germanium Halides using Ultra High Magnetic Fields and DFT Calculations Greer B.J., Michaelis V.K., *$Kroeker S.
12:20 01456 Paramagnetic Interactions and Cation Ordering in Double Perovskite, Ba2YMO6 (M=Mo, Re, Ru): 89Y and 137Ba NMR Spectroscopy Michaelis V.K., Aharen T., Greedan J.E., *$Kroeker S.
12:20 01457 Natural Abundance Solid-State 67Zn NMR Characterization of Microporous Zinc Phosphites with Large Pores at Ultrahigh Magnetic Field Sutrisno A., Xu J., Liu L., *$Huang Y.
12:20 01458 An Investigation of the Formation of Microporous Materials, AlPO4-5 and AlPO4-11, under Ionothermal Conditions Xu J., *$Huang Y.
12:20 01459 A Study of the Crystallization of SAPO-34 Molecular Sieve by Dry Gel Conversion Method Zhang L., *$Huang Y.
12:20 End of Session


Tuesday PM

PT2Room 201 D

Coherence and Decoherence in Molecular Dynamics

Organizer(s) - Paul Brumer

13:40 01636 From Molecules to Crystals: Coherent Rotational, Phonon and Vibronic Dynamics Schwentner N.
14:20 01637 Quantum Coherence in Open Quantum-Classical Systems Kapral R., Grunwald R., Rank J.P.
15:00 01638 Mixed Quantum-Classical Liouville Dynamics Meets Multi-dimensional Spectroscopy: Spectral Signatures of Solvation and Nonadiabatic Transitions far from Equilibrium *Geva E., Hanna G., McRobbie P.L., Kwac K., Shi Q.
15:40 End of Session

PT5Room 203 D

General

Organizer(s) - M. Cynthia Goh
Chair(s) - M.C. Goh

The John C. Polanyi Award Lecture

13:40 01639 Probing Materials Properties in the Energy and Timing Domain with Light-Synchrotron Light *$Sham T.K.
14:20 01640 Approaching Diffraction Limited Resolution in Zone Plate Focused Soft X-ray Lithography Leontowich A.F.G., $Hitchcock A.P.
14:40 01641 Femtosecond Electron Diffraction: "Making the Molecular Movie" Sciaini G., $Miller R.J.D.
15:00 01642 Flames as Materials Cademartiri L., Bishop K.J.M., Barber J., Mace C.R., Mazzeo A., Martinez R., Choi W.J., *$Whitesides G.M.
15:20 01643 Characterization of the Concentration of Pyrene Species Present in an Aqueous Solution of Pyrene-Labeled Gemini Surfactant Keyes-Baig C., *$Duhamel J., Akbar J., Wettig S.
15:40 Coffee Break
Keith Laidler Award Lecture

16:00 01644 Understanding Aerosols on a Molecular Level Signorell R.
16:40 01645 Revealing Non-Covalent Interactions *Johnson E.R., Keinan S., Contreras-Garcia J., Mori-Sanchez P., Cohen A.J., Yang W.
17:00 01646 Fluorescence Resonance Energy Transfer Measurements to Probe the Structure of Gaseous Ions *$Jockusch R.A., Talbot F.O., Rullo A., Yao H.
17:20 01647 Effect of Highly Charged Droplets in Proton Transfer Consta S.C.
17:40 01648 Electric-Field-Assisted Acceleration of the Photo- Stimulated Nematic-Isotropic Transition Jayalakshmi V., Nair G.G., Prasad S.K.
18:00 End of Session

PT8Room 201 C

The Dynamics of Cellular Processes

Organizer(s) - David McMillen
Chair(s) - D. McMillen

13:40 01649 Diffusion, Reaction and Molecular Crowding Kapral R., Echeverria C.
14:20 01650 Computational Studies of Noncovalent Interactions at Natural or Damaged DNA-Protein Interfaces Rutledge L.R., *$Wetmore S.D.
14:40 01651 Distribution of Amino-Acid Multiplets in Coil Regions of Protein Sequences: Deviation from Mean Random Behaviour as a Function of Secondary Structure, Residue Polarity, and Chain Length Gong C., *$Arteca G.A.
15:00 01652 Maximum Likelihood Trajectory Inference for Stochastic Chemical Kinetic Models *$Perkins T.J.
15:40 Coffee Break
16:00 01653 Overactuated Systems and Metabolic Control Analysis Ingalls B.P.
16:40 01654 A Programmed Intracellular Device to Prevent Lethal Disease Outcomes in a Virus-infected Cell Bagh S., Mandal M., Ang J., *$McMillen D.
17:00 01655 Considerations for Using Integral Feedback Control to Construct a Perfectly Adapting Synthetic Gene Network *Ang J., Bagh S., Ingalls B.P., $McMillen D.R.
17:20 01656 Future Directions in Cellular Dynamics *$McMillen D.R.
18:00 End of Session

PT9Room 201 F

Theoretical Chemical Physics

Organizer(s) - Jeremy Schofield; Dvira Segal

13:40 01657 Molecular Simulation of Carbon Capture Technologies: Understanding the Selective Uptake of CO2 by New Metal Organic Framework Materials *$Woo T.K.
14:20 01658 Functional Derivatives and Differentiability in Density-Functional Theory Xiang P., *$Wang Y.A.
15:00 01659 Extending the Time Scales Accessible in Molecular Dynamics Simulations of Reactions *$Mosey N.J.
15:40 Coffee Break
16:00 01660 Entropy and Information Oppenheim I.
16:40 01661 Ionic Liquids and Liquid Crystals *$Patey G.N., Spohr H.V., Ganzenmueller G.
17:20 01662 Theory of Ionization Equilibrium, Intra- and Inter-Molecular Correlations, and Structure in Suspensions of Polyelectrolyte Coated Colloids Bartels C., Ronis D.
18:00 End of Session


Wednesday AM

PT6Room 201 A

Nanostructures: Structure-Property Relationships and Applications

Organizer(s) - A.-A. Dhirani
Chair(s) - A.-A. Dhirani

08:00 01820 Recent Progress in Carbon Nanotubes Electronics and Photonics Martel R.
08:40 01821 CO and NO Adsorptions on H-capped (6, 0) Single-walled Carbon Nanotube: A DFT Study *Baei M.T.
09:00 01822 X-ray Absorption Near-Edge Structure and X-ray Excited Optical Luminescence Studies on Isotope Substitution Effect of Boron Nitride Nanotubes Liu L., $Sham T.K., Han W.Q., Zuin L.
09:20 01823 Creating an Electronic Nose by Catalytic Functionalization of Nanowires *Moskovits M., Baik J.M.
10:00 Coffee Break
10:20 01824 Nanoparticle Monolayers at the Air/Water Interface: An Exploration of Spreading Effects on Film Morphology *$Meli M.-V., Bolivar J.P., Comeau K.D., Lardner M.J., McLaughlin D.M.
10:40 01825 Form Factor of Segmented Thin Rigid Rod Guerin G., Cambridge G., Soleimani M.K., Manners I., *Winnik M.A.
11:00 01826 Compartmentalization of Anti-Oxidant in Soft Nano-Sized Aggregates *$Singh K., Marangoni D.G., Bahadur P.
11:20 01827 Solvent Annealed Diblock Copolymer Nanopatterned Films for Marine Biofouling Inhibition Grozea C.M., Finlay J.A., Gunari N., Callow M.E., Callow J.A., Walker G.C.
11:40 01828 Xerox and Nanotechnolgy Mahabadi H.
12:20 End of Session

PT9Room 201 F

Theoretical Chemical Physics

Organizer(s) - Jeremy Schofield; Dvira Segal

08:00 01829 Ro-vibrational Spectroscopy of Van der Waals Molecules Wang X.G., Dawes R., *$Carrington T.
08:40 01830 Determination and Analysis of Chemical Reaction Pathways Ayers P.W.
09:20 01831 The Contraction of Correlated Electron Pair Distributions *$Pearson J.K., Proud A.J.
10:00 Coffee Break
10:20 01832 Diffusive Dynamics: From Nanoconfined Fluids to Protein Folding *$Hummer G., Mittal J., Best R.B.
11:00 01833 Towards the Multiscale Modeling of Biological Systems and Processes i) RNA Polymerase and Transcription ii) Dynamic Water Bridges in Electron Transfer between Proteins Salahub D.R.
11:40 01834 Computational Modeling of Biological Systems in Different Time and Length Scales Karttunen M.
12:20 End of Session


Wednesday PM

PT6Room 201 A

Nanostructures: Structure-Property Relationships and Applications

Organizer(s) - A.-A. Dhirani
Chair(s) - A.-A. Dhirani

13:40 01946 Magnetic Investigations of Cobalt-based Heusler Compound Thin Films *Trudel S., Gaier O., Hamrle J., $Hillebrands B.
14:00 01947 Characterizing the Oxygen Reduction Reaction for the Proton Exchange Fuel Cell with with Doped Carbon Catalyst Supports Groves M.N., *$Malardier-Jugroot C., Jugroot M.
14:20 01948 Effects of Physical Parameters and Metal Composition on the Sensing Properties of Nanohole Arrays Murray-Méthot M.P., Ratel M., *Masson J.F.
14:40 01949 Sensing Platforms based on Micro Plasmonic Properties of Structured Thin Films Live L.S., *Masson J.-F.
15:00 01950 Nanoscale Architectures by Glancing Angle Deposition *$Brett M.J.
15:40 Coffee Break
16:00 01951 Conductivity in Colloidal Quantum Dot Solid Films Guyot-Sionnest P.
16:40 01952 Semiconductor Alloys as Photosensitizers: New Approaches to Improve the Photo-Conversion Efficiency of CdSexS(1-x) Sensitized TiO2 Solar Cells Sepehrifard A., Aushana A.M., *Morin S. WITHDRAWN
17:00 01953 Size- and Phase-controlled Optical Properties of Colloidal Transparent Conducting Oxide Nanocrystals: New Materials for Nanophotonics Wang T., Farvid S.S., *$Radovanovic P.V.
17:20 01954 High Efficiency Concentrated PhotoVoltaic (CPV) Solar Cells using Epitaxial Self-Assembled III-V Quantum Dot Materials Fafard S.
18:00 End of Session

PT9Room 201 F

Theoretical Chemical Physics

Organizer(s) - Jeremy Schofield; Dvira Segal

13:40 01955 A Statistical Mechanical Theory of the Structural Diffusion of Charge Defects in Hydrogen-bond Networks Based on Population Correlation Functions Tuckerman M.E.
14:20 01956 Interacting Electrons, Spin Statistics and Information Theory Ghiringhelli L., Hamilton I.P., *Delle Site L.
15:00 01957 Molecular Dynamics Studies of Surface Tension at Nanoscale Interfaces *$Nielsen S.O., Chiu C.-c., Ranatunga R.J. K., Moore P.B., Shinoda W.
15:40 Coffee Break
16:00 01958 Mixed Quantum-Classical Dynamics of a Hydrogen-bonded Complex in Liquid Solution: From Proton Transfer to Ultrafast IR Spectroscopy *Hanna G., $Geva E.
16:40 01959 Computing Absolute pKa Values in First Principles Calculations *$Iftimie R., Maurer P.
17:20 01960 Controlling Quantum Dynamics: The OCT-MCTDH Approach Brown A.
18:00 End of Session


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