Physical, Theoretical & Computational

Sunday AM

PT6WCC-Room 13

Diversity and Innovation in Computational Chemistry

Organizer(s) - Georg Schreckenbach and Tom Woo
Chair(s) - Matthias Ernzerhof

08:35 Introductory Remarks
08:40 00083 Role of Polarization in Simulations of Excited-State Dynamics: NaI(H2O)n Photodissociation as a Case Study Koch D.M., *$Peslherbe G.H.
09:00 00084 Inclusion of Quantum Effects in Molecular Dynamics Simulations $Issack B., *Roy P.-N.
09:20 00085 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Computing High-Quality Fits from Low-Density ab initio Data Points Dawes R., Thompson D.L., Wagner A.F., Minkoff M.
09:40 Coffee Break
10:00 00086 Quantum Effects on the Solvation Structure and Thermodynamics of Ions in Aqueous Clusters Hernández de la Peña L., Koch D.M., *$Peslherbe G.H.
10:20 00087 Parallelization Methods for Transition Path Sampling for Rare Chemical Events Rowley C.N., *Woo T.K.
10:40 Keith Laidler Award Lecture presented by Pierre-Nicholas Roy

Introduction of Pierre-Nicholas Roy by Rod Wasylishen

10:40 00088 Rotational Dynamics of Doped Superfluid Clusters *$Roy P.-N., Blinov N.
11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Diethard Bohme in WCC-Room 3

PT10Delta-C

Photoprocesses in Chemical Systems: New Directions for Photonics Applications

Organizer(s) - Kalai Saravanamuttu
Chair(s) - Kalai Saravanamuttu and Patanjali Kambhampati

08:00 00089 Excited-State Dynamics of Frechet-Type Dendrimers with a tris-Methyl Viologen Core Myron B.D., Thompson D.W., El-Boubbou K., Ghaddar T.
08:20 00090 Solitary Writing: Light Induced Self Inscription in Polymers and Composites Andrews M.P.
08:40 00091 Ultrafast Dynamics in Nanoscale Semiconductors *$Kambhampati P., Sewall S.L., Cooney R.R., Anderson K.E.H., Dias E.A.
09:00 00092 New Electrooptical Properties of Doped Liquid Crystals Tong X., Wang G., *Zhao Y.
09:40 Coffee Break
10:00 00093 PbS and PbSe Quantum Dots and their Applications van Veggel F.C.J.M.
10:20 00094 Periodically Poled Lithium Niobate for All-Optical Signal Processing and New Light Generation *$Xu C.Q.
10:40 End of Session


REMINDER
10:40 Keith Laidler Award Lecture presented by Pierre-Nicholas Roy in WCC-Room 13


REMINDER
11:25 CIC Medal Lecture presented by Diethard Bohme in WCC-Room 3

PT12Delta-A

Solid-State NMR Spectroscopy in Inorganic Materials (Joint with IN) (joint with IN6)

Organizer(s) - Scott Kroeker and Robert Schurko
Chair(s) - Scott Kroeker

08:00 Joint with Inorganic Chemistry Division - See IN6

11:20 End of Session


REMINDER
11:25 CIC Medal Lecture presented by Diethard Bohme in WCC-Room 3

PT13Delta-B

Surfaces of Nanostructures, Nanostructured Surfaces

Organizer(s) - Stephen Urquhart and Peter Kruse
Chair(s) - Stephen Urquhart and Peter Kruse

08:00 00095 Nanostructures within SAMs Formed on Planar and Nanoparticle Surfaces *Lennox R.B., Lee L.Y.S., Kassam A., Fuller E.
08:40 00096 Nanostructured Materials for Spintronic Applications Jalili H., Heinig N., Pradhan D., *$Leung K.T.
09:20 00097 Study of the Effect of Electrode Size on Catalytic Activity Utilizing Nanowire Arrays Gilliam R.J., Kirk D.W., Thorpe S.J.
09:40 Coffee Break
10:00 00098 Pattern Formation of Antifreeze Glyco-Proteins Younes-Metzler O., Ben R.N., *Giorgi J.B.
10:20 00099 Nanostructures on Natural Surfaces: Chemical Composition and Properties of Waxy Plant Skins Guhling O., Kinzler C., Buschhaus C., *$Jetter R.
10:40 End of Session


REMINDER
10:40 Keith Laidler Award Lecture presented by Pierre-Nicholas Roy in WCC-Room 13


REMINDER
11:25 CIC Medal Lecture presented by Diethard Bohme in WCC-Room 3


Sunday PM

PT6WCC-Room 13

Diversity and Innovation in Computational Chemistry

Organizer(s) - Georg Schreckenbach and Tom Woo
Chair(s) - Tom Woo

13:40 00250 The Best of Three Worlds: Combined Linear, Cluster, and Perturbation Expansions for Electron Correlation in Accurate Chemical Simulations *$Hirata S.
14:20 00251 Electron Transport in Molecular Electronic Devices Ernzerhof M.
15:00 Coffee Break
15:20 00252 Combinatorial Quantum Chemistry and Computational Methods Mezey P.G.
16:00 00253 The Problem of Effective Potentials in Density Functional Theory Staroverov V.N.
16:20 00254 From Size (and Shape) to Interelectronic Distance *Poirier R.A., Hollett J.W.
16:40 00255 Theoretical Overview of the Ultraviolet Singlet Excited States of NO Dimer Shi H., *East A.L.L.
17:00 End of Session

PT10Delta-C

Photoprocesses in Chemical Systems: New Directions for Photonics Applications

Organizer(s) - Kalai Saravanamuttu
Chair(s) - Kalai Saravanamuttu and Patanjali Kambhampati


REMINDER
13:40 Clara Benson Award Lecture presented by Michèle Auger in Delta-A

14:20 00256 Design of Chiral Dopants for Ferroelectric Liquid Crystal Photoswitches *Lemieux R.P., Roberts J.C., Li L.
15:00 Coffee Break
15:20 00257 Gold Nanoparticle Stacking *$Mittler S., Rezaee A., Manifar T., Bourke T.C., Aliganga A.K.A.
16:00 00258 Surface Plasmon Optical Transmission Sensors *$Kavanagh K.L., Brolo A.G., Gordon R.
16:40 00259 Polarization-Dependent SERS, and an Application in Analytical Chemistry Anema J.R., $Brolo A.G.
17:00 End of Session

PT12Delta-A

Solid-State NMR Spectroscopy in Inorganic Materials (Joint with IN) (joint with IN6)

Organizer(s) - Scott Kroeker and Robert Schurko
Chair(s) - Gillian Goward

13:40 Joint with Inorganic Chemistry Division - See IN6


REMINDER
13:40 Clara Benson Award Lecture presented by Michèle Auger in Delta-A

17:00 End of Session

PT13Delta-B

Surfaces of Nanostructures, Nanostructured Surfaces

Organizer(s) - Stephen Urquhart and Peter Kruse
Chair(s) - Stephen Urquhart and Peter Kruse


REMINDER
13:40 Clara Benson Award presented by Michèle Auger in Delta-A

14:20 00260 Self Assembled Nano-Structures on Silicon Surfaces McNab I.R., Polanyi J.C., Dobrin S., Harikumar K.R., Lim T.B., Leung L., Sloan P.A., Waqar Z., Yang J.(S.Y.), Ayissi S., Hofer W.
15:00 Coffee Break
15:20 00261 Interface States and Properties of Organic Nanostructures on Silicon *$DiLabio G.A.
16:00 00262 Label Free Electrical Biosensing on Crystalline Silicon Mischki T.K., Bin X., Fan C., Koukiekolo R., Pezacki J.P., Lopinski G.P., *$Wayner D.D.M.
16:20 00263 Surface Characterization of Fluorinated Poly(dimethylsiloxane) Microfluidic Chips Wang D., Oleschuk R.D., *Horton J.H.
16:40 End of Session

PTPWCC-2E-2H

Posters

Organizer(s) - Kathleen Gough
Chair(s) - Kathleen Gough

17:00 00264 A Computational Investigation of the Thermodynamics and Kinetics of Purine Glycosidic Bond Cleavage Hunter K.C., Wetmore S.D.
17:00 00265 A Computational Investigation of the Properties of Damaged Nucleobases Millen A.L., *$Wetmore S.D.
17:00 00266 Configurations and SN2 Mechanisms of Dacarbazine and its Structural Analogues: Systematic Computational Configurational and Bimolecular Nucleophilic Substitution Reaction Mechanism Studies of Dacarbazine, a Triazene-Containing Anti-Neoplastic Agent, and its Structural Analogues Doucet K.G., *Pye C.C.
17:00 00267 Quantum Molecular Similarity: An Atoms-in-Molecules Approach *Bohorquez H.J., Boyd R.J.
17:00 00268 Migration of Hydrogen Gas through Small and Large Clathrate Hydrate Cages *Alavi S., $Ripmeester J.
17:00 00269 An Approximate Diatomics in Molecules Formulation of Generalized Valence Bond Theory Cullen J.M.
17:00 00270 Average Value Many Body Perturbation Theory Cullen J.M.
17:00 00271 Adsorption and Diffusion of H2 and CO on FeCo Alloy Surfaces Lo J.M.H., Ziegler T.
17:00 00272 Analysis of the Molecular Polarizability and Raman Scattering Intensities in Bicyclo-[1.1.1]-pentane with the Theory of Atoms in Molecules Qu W., *$Gough K.M.
17:00 00273 Theoretical Study on the Stability of some Unusual BN Helices *Szakacs C.E., Mezey P.G.
17:00 00274 Computational DFT Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to Transition Metal Bonding Berard J.J., Schreckenbach G., Arnold P.L., Patel D., Love J.B.
17:00 00275 A Density Functional (DFT) Study of the Various Forms of UN4O12 Containing Uranyl Nitrate Berard J.J., Shamov G.A., Schreckenbach G.
17:00 00276 Geometry and Electronic Structures of Boron-Nitrogen Nano-Needles *Simon E., Mezey P.G.
17:00 00277 Towards the Understanding of the Impact of Functionalisation on Single-Wall Carbon Nanotubes Moonoosawmy K.R., *Kruse P.
17:00 00278 Solvation and Selectivity at the Interface of Pirkle-Type Chiral Stationary Phases Nita S., Cann N.M., *$Horton J.H.
17:00 00279 Binary SAMs Formed by Passive Co-Adsorption, Exchange Reaction, and Electrochemical Co-Adsorption Lee L.Y.S., *Lennox R.B.
17:00 00280 Theoretical and Experimental Investigation of Radical Molecular Arrays on Hydrogen-Terminated Silicon(100)-2×1 Shimoi Y., Dogel S., *$DiLabio G.A., Lin S., Ingold K.U.
17:00 00281 Microcontact Printing of Organic Monolayers on Hyride-Terminated Silicon Surfaces Wang D., *Buriak J.M. WITHDRAWN
17:00 00282 Volume and NMR Studies of Gemini Surfactants and Cyclodextrins in Aqueous Solution Wilson L.D., *$Verrall R.E.
17:00 00283 The Nature of the Electronic Transition in TiAs *Grosvenor A.P., Cavell R.G., Mar A.
17:00 00284 Second Shell, Next-Nearest Neighbour Contributions to P 2p3/2 X-Ray Photoelectron Binding Energy Shifts of Mixed Transition-Metal Phosphides (M1-xM'xP) with the MnP-Type Structure *Grosvenor A.P., Cavell R.G., Mar A.
17:00 00285 X-Ray Photoelectron Emission Microscopy of Grain Boundary Phases in Stainless Steel Alloys Haines B., Lanke U.D., Hall B., Chioveli S., Anderson M., Kenny K., *$Urquhart S.G.
17:00 00286 X-Ray Microscopy of Organic-Clay Interactions Covelli D., *$Urquhart S.G., Munoz V., Oladipo O., Mikula R.

19:00 End of Session


Monday AM

PT4WCC-Room 11

Biospectroscopy and Biodiagnostics (Joint with AN) (joint with AN4)

Organizer(s) - Marco Gruwel, Larry Leonardi, Lin-P'ing Choo-Smith and Mike Sowa

08:00 Joint with Analytical Chemistry Division - See AN4

Session Chair - Marco Gruwel

11:40 End of Session

PT6WCC-Room 13

Diversity and Innovation in Computational Chemistry

Organizer(s) - Georg Schreckenbach and Tom Woo
Chair(s) - Gren Patey

08:20 00378 The Development of Spiral Turbulence in a Reaction-Diffusion Medium Exhibiting Complex Reaction Dynamics *$Wang J., Gao Q., Zhang L., Wang Q.
08:40 00379 Event-Driven Simulations Using Energy Discontinuities $Schofield J., van Zon R.
09:00 00380 Computational Studies of Linear and Nonlinear Molecular Response Properties Autschbach J.
09:40 Coffee Break
10:00 00381 The Beauty of High Pressure Chemistry *$Tse J.S.
10:40 00382 Development of First-Principles Cohesive Laws for Strongly-Correlated Materials *Mosey N.J., Carter E.A.
11:00 00383 Sequestration of Carbon Dioxide in Clathrate Hydrates under Deep Ocean Conditions: Free Energy Studies from Molecular Dynamics Simulations *Alavi S., Dornan P., $Woo T.K.
11:20 00384 Transition States and Second-Order Saddle Points for Chain Transfer to Monomer *$Budzelaar P.H.M., Talarico G.
11:40 01139 New Developments in Multireference Electron Correlation Methods Nooijen M.
12:00 End of Session

PT10Delta-C

Photoprocesses in Chemical Systems: New Directions for Photonics Applications

Organizer(s) - Kalai Saravanamuttu
Chair(s) - Kalai Saravanamuttu and Patanjali Kambhampati

08:00 00385 Nonlinear Optical Phenomena in Polymerisation Systems: From Self-Trapped Beams to Spontaneous Formation of Optical Patterns *$Saravanamuttu K., Kasala K., Villafranca A., Burgess I.B., Shimmell W.E.
08:20 00386 The Photo-Mechanical Effect in Azo Polymers: From Reflectometry to Robots *$Barrett C.J., Ikeda T.
09:00 00387 Moving Heaven and Earth in the Nanoworld: New Interactions of Laser Light *$Andrews D.L.
09:40 Coffee Break
10:00 00388 Ultrafast Photoinduced Solid State Phase Transitions Probed by Femtosecond Electron Diffraction Ernstorfer R., Harb M., Hebeisen C.T., Dartigalongue T., Jordan R.E., Sciaini G., *$Miller R.J.D.
10:40 00389 The Solvent Effect in Luminescence Energy Transfer and Light Harvesting *$Scholes G.D., Curutchet C., Mennucci B., Cammi R., Tomasi J., Mirkovic T., Wong C.Y.
11:20 00390 Light Harvesting and Carrier Transport in Core/Barrier/Shell Semiconductor Nanocrystals *$Kambhampati P., Dias E.A., Sewall S.L.
11:40 End of Session

PT12Delta-A

Solid-State NMR Spectroscopy in Inorganic Materials (Joint with IN) (joint with IN6)

Organizer(s) - Scott Kroeker and Robert Schurko
Chair(s) - Darren Brouwer

08:20 Joint with Inorganic Chemistry Division - See IN6


REMINDER
10:00 Strem Chemicals Award in Pure or Applied Inorganic Chemistry Lecture presented by Deryn Fogg in WCC-Room 2

11:40 End of Session

PT13Delta-B

Surfaces of Nanostructures, Nanostructured Surfaces

Organizer(s) - Stephen Urquhart and Peter Kruse
Chair(s) - Iain McNab and Tong Leung

08:00 00391 Functionalized Nanoparticles for Biological Applications: Characterization of Surface Structure and Composition Castner D.G.
08:40 00392 Shape Control in Silver Nanoparticles: Decahedra *$Kitaev V., Pietrobon B.
09:00 00393 Synthesis of Aqueous Gold Nanoparticles via Photochemically Generated Radicals McGilvray K.L., Scaiano J.C.
09:20 00394 Manipulation of Quantum Dot Surface Chemistry for the Development of FRET-Based Nucleic Acid Biosensors Algar W.R., *$Krull U.J.
09:40 Coffee Break
10:00 00395 Synthesis of Nanowires by Design through Surface Chemistry *$Gates B.D., Wang M., Majidi E., Mobrhan-Shafiee N.
10:40 00396 Effect of Pre-Treatment with Elemental Selenium on the Luminescence of CdSe Quantum Dots $René-Boisneuf L.T., *Scaiano J.C.
11:00 00397 Halide-Promoted Oxidation of Gold Monolayer Protected Clusters *Scott R.W.J., Dasog M.
11:20 00398 Nanostructures in YSZ(001) Surfaces: Implications for Metal Nanoparticle Growth Green R.G., Barre L., $Giorgi J.B.
11:40 End of Session


Monday PM

PT4WCC-Room 11

Biospectroscopy and Biodiagnostics (Joint with AN) (joint with AN4)

Organizer(s) - Marco Gruwel, Larry Leonardi, Lin-P'ing Choo-Smith and Mike Sowa

13:00 Joint with Analytical Chemistry Division - See AN4

Session Chair - Mike Sowa

17:00 End of Session

PT6WCC-Room 13

Diversity and Innovation in Computational Chemistry

Organizer(s) - Georg Schreckenbach and Tom Woo
Chair(s) - Georg Schreckenbach

13:00 00642 Modeling Free Energies of Solvation, Vapor Pressure, Partitioning, Solubility, and Condensed-Phase Properties and Reaction Mechanisms *$Cramer C.J., Truhlar D.G., Kelly C.P., Chamberlin A.C., Elmasry N.
13:40 00643 The Molecular Origin of the "Continuous" Infrared Absorption in Aqueous Solutions of Weak Acids Iftimie R.
14:00 00644 Insights into the Model Chemistry Dependence of the Ring-Opening Mode of Oxirene from an Analysis of the Electron Density *$Mawhinney R.C.
14:20 00645 A Molecular Dynamics Study of the Whelk-O1 Chiral Stationary Phase: Solvation and Selectivity Cann N., Zhao C.
15:00 Coffee Break
15:20 00646 Improvements to a Solvation Model in the ADF Package *Pye C.C., Louwen J.N.
15:40 00647 Computational Investigation of Fluorescent Proteins *$Brown A., Timerghazin Q.K.
16:00 00648 Structure and Interaction in Aqueous Urea-Trimethylamine-N-oxide (TMAO) Solutions: How Does TMAO Counter Urea-Induced Protein Denaturation? Patey G.N., Paul S.
16:40 00649 Molecular Quantum Computing: The Multi-Configuration Time-Dependent Hartree Approach Carreon-Macedo J.-L., Schroeder M., *$Brown A.
17:00 End of Session

PT8WCC-Room 12

Laboratory X-Ray and Neutron Diffraction for Materials Chemistry (Joint with MT) (joint with MT3)

Organizer(s) - Lachlan Cranswick and James Britten
Chair(s) - Lachlan Cranswick

13:00 Joint with Materials Chemistry Division - See MT3

15:00 Coffee Break
Session Chair - James Britten

16:40 End of Session

PT11Delta-C

Post-Modern Electrochemistry (Joint with AN) (joint with AN10)

Organizer(s) - Sylvie Morin, Ian Burgess and Alexandre Brolo
Chair(s) - Karen Kavanagh and Gregory Jerkiewicz

13:20 Joint with Analytical Chemistry Division - See AN10

16:40 End of Session

PT12Delta-A

Solid-State NMR Spectroscopy in Inorganic Materials (Joint with IN) (joint with IN6)

Organizer(s) - Scott Kroeker and Robert Schurko
Chair(s) - David Bryce

13:00 Joint with Inorganic Chemistry Division - See IN6

17:00 End of Session


Tuesday AM

PT2WCC-Room 10

Applications of Synchrotron Analysis of Materials (Joint with MT) (joint with MT1)

Organizer(s) - Jeffrey Cutler
Chair(s) - Rob Blyth

08:40 Joint with Materials Chemistry Division - See MT1

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT3WCC-Room 13

Biocomputational Chemistry

Organizer(s) - Chérif Matta
Chair(s) - James Gauld

08:00 00753 The Fast-Marching Method for Predicting the Products of Enzyme-Like Chemical Catalysis *$Ayers P.W., Liu Y.L.
08:40 00754 A New Density Functional for Bio-Organic Systems Becke A.D., Johnson E.R.
09:20 00755 A Unified Density-Functional Treatment of Dynamical, Nondynamical and Dispersion Correlations Johnson E.R., Becke A.D.
09:40 Coffee Break
10:00 00756 Chromatin Modeling and Simulation: A Tale of Histone Tails *$Schlick T., Zhang Q., Arya G.
10:40 00757 Computational Studies of DNA Nucleobases with "Expanded" Structures Wetmore S.D.
11:00 00758 Highly Accurate 23Na Chemical Shielding Calculations as a Tool for Probing Na+ Ion Binding in G-Quadruplex DNA Wu G., Capovilla M., Kwan I.C.M.
11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT4WCC-Room 11

Biospectroscopy and Biodiagnostics (Joint with AN) (joint with AN4)

Organizer(s) - Marco Gruwel, Larry Leonardi, Lin-P'ing Choo-Smith and Mike Sowa

08:00 Joint with Analytical Chemistry Division - See AN4

10:00 Session Chair - Lin-P'ing Choo-Smith

10:00 Session Chair - Larry Leonardi

11:20 End of Session

PT5WCC-Room 7

Computational Chemistry in Chemical Education (Joint with CE) (joint with CE3)

Organizer(s) - James Xidos
Chair(s) - James Xidos

10:00 Joint with Chemical Education Division - See CE3

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT7WCC-Room 9

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

Organizer(s) - Colin Cameron
Chair(s) - Colin Cameron

08:00 Joint with Macromolecular Science and Engineering Division and Materials Chemistry Division - See MS1

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT8WCC-Room 12

Laboratory X-Ray and Neutron Diffraction for Materials Chemistry (Joint with MT) (joint with MT3)

Organizer(s) - Lachlan Cranswick and James Britten
Chair(s) - James Britten

08:00 Joint with Materials Chemistry Division - See MT3

09:40 Coffee Break
10:00 Session Chair - Lachlan Cranswick

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT9WCC-Room 8

Microscopy and Biophysical Chemistry (Joint with AN) (joint with AN8)

Organizer(s) - Matthew Paige and David McMillen
Chair(s) - Matthew Paige

08:00 Joint with Analytical Chemistry Division - See AN8

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT11Delta-C

Post-Modern Electrochemistry (Joint with AN) (joint with AN10)

Organizer(s) - Sylvie Morin, Ian Burgess and Alexandre Brolo
Chair(s) - Dan Bizzotto and Antonella Badia

08:20 Joint with Analytical Chemistry Division - See AN10

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3

PT12Delta-A

Solid-State NMR Spectroscopy in Inorganic Materials (Joint with IN) (joint with IN6)

Organizer(s) - Scott Kroeker and Robert Schurko
Chair(s) - Robert Schurko

08:20 Joint with Inorganic Chemistry Division - See IN6

11:20 End of Session


REMINDER
11:25 Montreal Medal Lecture presented by Joseph Hubert in WCC-Room 3


Tuesday PM

PT2WCC-Room 10

Applications of Synchrotron Analysis of Materials (Joint with MT) (joint with MT1)

Organizer(s) - Jeffrey Cutler
Chair(s) - Jeffrey Cutler

13:40 Joint with Materials Chemistry Division - See MT1

16:40 End of Session

PT3WCC-Room 13

Biocomputational Chemistry

Organizer(s) - Chérif Matta
Chair(s) - Stacey Wetmore

13:40 00925 Structure and Properties of DNA and Proteins: Stabilization Energies of DNA Base Pairs and Amino Acid Pairs Hobza P.
14:20 00926 Computational Modeling of Nucleobase-Amino Acid Interactions Utilized by DNA Alkylation Repair Enzymes Rutledge L.R., $Wetmore S.D.
14:40 00927 Dual space analysis of outer valence response to amino-imino proton transfer in Adenine tautomers *Saha S., Wang F., Brunger M. J.
15:00 Coffee Break
15:20 00928 Partitioning of Small Molecules in Lipid Bilayers *$Tieleman D.P., Bennett W.F.D., MacCallum J.L.
15:40 00929 Computer-Aided Prediction of Bioresponse for Combinatorial Libraries of Biodegradable Polymers *Gubskaya A.V., Kholodovich V., Knight D., $Kohn J., Welsh W.J.
16:00 00930 Examining the Infrared Spectra of Biomolecules: A DFT Study of Peptides and Lipids Tzadu L., Welshman T.L., Gough K.M.
16:20 00931 Computational Study of the Deamination Reaction of Cytosine with (H2O)n/OH­(n=1, 2) Almatarneh M., Flinn C., Poirier R.A.
16:40 00932 Proton-Transfer and Electron-Transfer Dissociations of Cu(II) Complexes of Amino Acids *Orlova G.
17:00 End of Session

PT5WCC-Room 7

Computational Chemistry in Chemical Education (Joint with CE) (joint with CE3)

Organizer(s) - James Xidos
Chair(s) - James Xidos

13:40 Joint with Chemical Education Division - See CE3

17:00 End of Session

PT9WCC-Room 8

Microscopy and Biophysical Chemistry (Joint with AN) (joint with AN8)

Organizer(s) - Matthew Paige and David McMillen
Chair(s) - David McMillen

13:40 Joint with Analytical Chemistry Division - See AN8

17:00 End of Session

PT11Delta-C

Post-Modern Electrochemistry (Joint with AN) (joint with AN10)

Organizer(s) - Sylvie Morin, Ian Burgess and Alexandre Brolo
Chair(s) - Mario Morin and Sharon Roscoe

13:40 Joint with Analytical Chemistry Division - See AN10

16:40 End of Session


Wednesday AM

PT1WCC-Room 11

Applications of Spectroscopy: Remotely and in the Lab (Joint with EN) (joint with EN2)

Organizer(s) - Jennifer van Wijngaarden
Chair(s) - Jennifer van Wijngaarden

08:00 Joint with Environmental Chemistry Division - See EN2

11:40 End of Session

PT3WCC-Room 13

Biocomputational Chemistry

Organizer(s) - Chérif Matta
Chair(s) - Richard Bader

08:00 01067 A Theoretical Study of Electron Addition to the Disulfide Bond in Thioredoxin Rickard G.A., Berges J., Houee-Levin C., *$Rauk A.
08:20 01068 Insight into the Catalytic Activity of Selenium-Containing Antioxidants *$Boyd R.J., Pearson J.K.
09:00 01069 Calculation of Electrostatic Properties of Proteins from Ultra High Resolution X-Ray Diffraction Data: The MoPro Procedure *Lecomte C., Jelsch C., Guillot B., Fournier B., Lagoutte A., Pichon-Pesme V.
09:40 Coffee Break
10:00 01070 Quantum Mechanics Applied to Molecules of Medicinal Chemistry Massa L.
10:40 01071 Quantum Chemical Topology: Polarization by Machine Learning *$Popelier P.L.A., Handley C., Darley M., Wedge D.
11:20 01072 Theoretical Investigation of "S-Nitrosohemoglobin" Koch D.M., *Peslherbe G.H., $English A.M.
11:40 End of Session

PT11Delta-C

Post-Modern Electrochemistry (Joint with AN) (joint with AN10)

Organizer(s) - Sylvie Morin, Ian Burgess and Alexandre Brolo
Chair(s) - Peter Pickup and Ian Burgess

08:20 Joint with Analytical Chemistry Division - See AN10

11:40 End of Session


Wednesday PM

PT1WCC-Room 11

Applications of Spectroscopy: Remotely and in the Lab (Joint with EN) (joint with EN2)

Organizer(s) - Jennifer van Wijngaarden
Chair(s) - Jennifer van Wijngaarden

13:00 Joint with Environmental Chemistry Division - See EN2

17:00 End of Session

PT3WCC-Room 13

Biocomputational Chemistry

Organizer(s) - Chérif Matta
Chair(s) - Hugo Bohorquez

13:00 01128 Predictive Cheminformatics: Towards Fulfilling the Promise of Virtual Screening *$Breneman C.M., Sukumar N., Bennett K., Embrechts M.
13:40 01129 Computational Chemistry in the Development of Potential Antidementia Inhibitors of Butyrylcholinesterase $Darvesh S., McDonald R.S., *Darvesh K.V., Mataija D., Conrad S., Gomez G., Walsh R., Martin E.V.
14:00 01130 Computational Assessment of Flexiblity in Proteins *$Gordon H.L.
14:20 01131 Identifying Protein Binding Mechanisms with Monte Carlo Simulations Cassolato P., *$Gordon H.
14:40 01132 Molecular Determinants of Thiol pKa Values in Biologically Important Thiols Shen B., Koch D.M., Bazin C., Peslherbe G.H., *$English A.M.
15:00 Coffee Break
15:20 01133 An Ab Initio Study of the SN2 Reaction of Methyl-Substituted Triazenes Doucet K.G., Enright T.G., *Pye C.C.
15:40 01134 Simulation and Modeling Studies of Floppy Carbohydrates: The Challenge of Furanosides $Castillo N., *Roy P.-N., Lowary T.L.
16:00 01135 Molecular Dynamics Studies of the Intermolecular Interactions of Charged Protein-Ligand Complexes in the Gas Phase $Seo M., Kitova E.N., Klassen J.S., *Roy P.-N.
16:20 01136 Double Proton Transfer Reactions of Gas Phase Ammonium and Alkylammonium Nitrates *$Alavi S., Taghikhani M. WITHDRAWN
16:40 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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