Program

Scheduled Abstracts by Division
Physical, Theoretical and Computational Chemistry
Monday AM
PT1
Delta Baronet 123
Advances in Density Functional Theory
Organizer(s) - Erin Johnson
Chair(s) - Erin Johnson
08:00
Degeneracy, Convexity, and the Failures of DFT $*Ayers PW
08:40
The Importance of Being Consistent in Density Functional Theory Burke K, Sm E, Kim M-C
09:20
Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials $*Staroverov VN, Komsa DN
09:40
Exaplining the Contradictory Behaviour of the Solvated Electron Dale SG, *Otero-de-la-Roza A, $Johnson ER
10:00
 
Coffee Break
10:20
Materials Discovery from Density Functional Calculations $*Tse JS, Liu H, Li Yinwei
10:40
Accurate Description of the Electronic Structure of Organic Semiconductors by GW Methods $*Marom N
11:00
NEGF-DFT Electron Transport Calculations for Guiding and Interpreting Experiment $*Smeu M
11:20
 
End of Session
PT2
Delta Bluenose
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Developments - Joint with MT
Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger, Gang Wu
08:20
35Cl, 14N and 15N Solid-state NMR of Pharmaceutical Compounds Using Dynamic Nuclear Polarization Hirsh DA, Rossini AJ, Emsley L, Pruski M, Kobayashi T, Veinberg SL, Johnston KE, $*Schurko RW
09:00
17O and 29Si NMR in Mixed Ion Silicate Glasses: Correlating Structure with Macroscopic Glass Properties Calahoo C, Werner-Zwanziger U, $Zwanziger JW
09:20
Investigation of Air Stable Dianionic Diborane Salts by 11B DQF J-resolved Solid-state NMR Spectroscopy Wong YTA, Landmann J, Finze M, $Bryce DL
09:40
Probing Quadrupolar Nuclei at Material Surfaces by DNP NMR Perras FA, Kobayashi T, $*Pruski M
10:00
 
Coffee Break
10:20
Noncovalent Sigma-hole Interactions in Solids Studied via NMR Spectroscopy $*Bryce DL, Viger-Gravel J, Xu Y, Szell PMJ, Southern SA
11:00
Wideline NMR Spectroscopy of Unconventional Nuclei in Oxide Glasses *Paterson AL, Sinclair J, Werner-Zwanziger U, $Zwanziger JW
11:20
 
End of Session
Monday PM
PT1
Delta Baronet 123
Advances in Density Functional Theory
Organizer(s) - Erin Johnson
Chair(s) - Axel Becke
14:00
Hybrid Functional, Quo Vadis? $*Kummel S, Schmidt T
14:40
The Unsöld Approximation for Electron Correlation Manby FR
15:20
Exchange-correlation Energies through Factorizations of the Exchange-correlation Hole Ernzerhof M
16:00
 
Coffee Break
16:20
New Hybrid, New Approach: An NOF for Static and Dynamic Correlation $*Hollett JW, Menzies C, Hosseini H
16:40
What Difference Does a Few Hundred Degrees Make? Assessing the Role of Thermal Expansion in Molecular Crystal Modeling $*Beran G
17:00
Recent Advances in the Description of Non-covalent Interactions in Molecular Crystals *Otero de la Roza A, Whittleton S, Johnson ER
17:20
Efficient Linear-scaling Density Functional Theory for Molecular Systems $*Khaliullin RZ
17:40
 
End of Session
PT2
Delta Bluenose
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Developments - Joint with MT
Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger, Scott Kroeker
14:00
Structural Studies of Human Serum Amyloid A in Its Lipid-bound and Amyloid Fibrillar States $*Sharpe S, Yau J, Young S, Icho S
14:40
Probing Molecular Motion in Organic Solids by 17O NMR $Wu G
15:20
Identifying Key Attributes Needed for Strong Lignin-based Carbon Fibres Dodd AP, $*Straus SK
16:00
 
Coffee Break
16:20
Application of High-field Solid-state NMR to Pharmaceuticals, Polymers, Supramolecular Self-assembly and Plant Cell Walls $*Brown SP
17:00
Rapid Acquisition of Wideline Solid-state NMR Spectra with Fast MAS and Proton Detection $*Rossini AJ, Hanrahan MP
17:40
 
End of Session
PT7
200E
Nanoparticles at Biological Interfaces - Joint with SS
Organizer(s) - Christine Dewolf and Vicki Meli
Chair(s) - Vicki Meli and Christine DeWolf
14:00
Proteolytic Activity at the Nanoparticle Interface: Enhancement, Inhibition and Hopping $*Algar WR, Petryayeva E, Kim H
14:20
Characterisation of the Effect of Gold Nanoparticles on G6Pase Activity in Artificial Membranes: Effect of Ligand Shell Hydrophobicity $*Meli M-V, MacCormack TJ, Rundle A
14:40
Impact of Nanoparticles on Lung Surfactant Functioning Khan A, *Borozenko O, Badia A, $DeWolf C
15:00
Characterization of Nanomaterial Surface Functional Groups and Impact on Cellular Uptake $*Johnston LJ, Balhara V, Smallwood GS, Sultan Y
15:20
Silicon Nanocrystals: An Attractive Non-toxic Material for Biological Imaging....But We Need to Control and Understand Surface Chemistry $*Veinot JGC
16:00
 
Coffee Break
16:20
Developing Single Molecule Fluorescence Visualization Strategies to Monitor Supramolecular System Dynamics and Assist in the Rational Design of Novel Architectures $*Cosa G
17:00
Investigation of the Interactions between Nanoparticles and Serum Proteins Li R, Cramb D
17:20
DNA Oligonucleotide Functionalized Metal Oxide Nanoparticles for Sensor Applications Liu B, $*Liu J
17:40
 
End of Session
PTP
Scotiabank Centre
Poster
From 17:40 until 19:30
17:40
NMR Spectroscopy of D2O in Modified Nafion Membranes as a Function of Hydration and Temperature Gritter KM, Aarbo AN, Verbeek WS, $*Ooms KJ
17:40
A Photophysical Investigation of Cyclometalated Ruthenium Compounds for Photodynamic Therapy *Pinto M, $McFarland SA
17:40
Examining the NEIL1 Enzyme Active Site: A Nucleoside Model and Molecular Dynamics Study Hussain H, *Lenz SA, $Wetmore SD
17:40
Quantitative Multispin Distance Information from Heteronuclear NMR Recoupling Experiments Hurst CL, Tuinstra JA, $Brouwer DH
17:40
Investigation of Proton Dynamics in Sulfonated Organic Solid Acids by 2H NMR Spectroscopy He MS, De Almeida NE, Harris KJ, $*Goward GR
17:40
Quantitative Multispin Distance Information from Homonuclear NMR Recoupling Experiments Tuinstra JA, Hurst CL, $Brouwer DH
17:40
Allene and Propyne Cations Studied Computationally and by X-ray Photoelectron Spectroscopy Bhutani P, *Neville JJ, Antonsson E, Benkoula S, Nicolas C, Patanen M, Miron C
17:40
Experimental and Computational Studies on the Homopolymerization of Linalool Muir G, Gallinger J, Mahimwalla Z, Ghandi K
17:40
Calculation of the pKa of Cysteine Residues in Proteins Awoonor-Williams E, $Rowley C
17:40
Can Computational Parameters Be Correlated to Experimental Efficiencies of Dye Sensitized Solar Cells? Perkins J, $*Schreckenbach G
17:40
Deuterium Isotope Effects on Acid-base Equilibria at Ambient and Hydrothermal Conditions Plommer H, Egorova Y, $*Mora-Diez N
17:40
Paving the Way to Identify the Stability of the Designed Pseudo-peptide-Ab1-42 Complexes $Mehrazma B, *Rauk A
17:40
Calibration and Benchmarking of Computational Methods to Calculate Vacuum Ultra-violet Spectra Oakley M, $*Klobukowski M
17:40
Calculation of Singlet-triplet Splittings with Broken Symmetry Density Functional Theory $*Mansikkamäki A, Tuononen HM
17:40
Investigating the Interactions between Fluosphere Nanoparticles and Serum Proteins: Towards Cellular Uptake Bishop A, *Cramb D
17:40
Exploring the Behavior of Polyethylene Glycol Functionalized Nanoparticles in Angiogenic Blood Vessels Sagoe V, Cramb D
17:40
The Structures and Properties of Ionic Clusters of Phenylalanine Derivatives Fu W, Mohideen S, Carr PJJ, Lecours M, Melo L, Fillion E, McMahon T, Burt M, Steinmetz V, $*Hopkins WS
17:40
The Electronic Structure of Cobalt-cotaining Complexes Yao J, Nooijen M, $*Hopkins WS
17:40
Impact of Metal Nanoparticles on the Increased Susceptibility of Welders to Bacterial Lung Infections Aitchison A, Burns E, $Kim JS
17:40
Conformation Searches in Explicit Solvents Using Replica-exchange and Cluster Analysis Gaalswyk K, *Rowley C
17:40
1H, 13C, and 15N Solid-State NMR Investigations of Halogen Bonded Frameworks Featuring Nitrogen-containing Heterocycles Szell PMJ, Brunet L, Gill R, Wan S, $Bryce DL
17:40
NMR Analysis of Paramagnetic M(acac)x (M = Cr, Fe, Cu) Coordination Compounds: Which Resonances are Observable? Levin K, $Kroeker S
17:40
Nonlinear Instabilities During the Electrochemical Oxidation of Hydroxymethanesulfinate Bell JG, $*Wang J
17:40
Structures of Alkali/Alkaline Earth Metal Complexes of Melatonin, Serotonin and Tryptophan $Atkinson SC, Linford BD, *Fridgen T
17:40
How do Carbon Nanoscroll Materials Perform for Carbon Capture and Methane Storage Applications? Collins SP, Daff TD, Dureckova H, Perim E, Skaf MS, Galvão DS, $*Woo TK
17:40
Effect of a Cylindrical Confining Potential on Structure and Properties of FHF- Hennessey DC, $Klobukowski M
17:40
FA3PS: A Fully Automated Computational Tool to Predict, Analyze and Optimize the Adsorption Properties of Nanoporous Materials Collins SP, Daff TD, Burns TD, Boyd PG, Lo JW, $*Woo TK
17:40
Structures of [UnCa]2+ (n=4-6) Complexes Structures by Using IRMPD Cheng R, $*Fridgen TD
17:40
Toward the Modeling of Large Chemical Systems via Machine Learning and Molecular Fragmentation Larade MC, *Pearson JK
17:40
Modeling Response of Metal/Oxide Nanocomposites to Low-frequency Electric Fields Hally DJT, $Paci I
17:40
Developing a Model for Differential Mobility Spectrometry (DMS) Trajectories Steffen JP, $*Hopkins WS, Campbell JL
17:40
Anomalous Potential Energy Surfaces of Fluorinated Phospho-boranes Almas QL, Pearson JK
17:40
The Structure and Properties of Serine Clusters Zhou C, $*Hopkins WS, McMahon T, Campbell JL, Marta RA, Fillion E, Yang A, Lecours M
17:40
Structures and Unimolecular Reactions of M+[1,1,9,9-tetramethyl(2,11)teropyrenophan] (M=Li, Na, K, Rb, Cs) Studied by Mass Spectrometric and Computational Methods Chen Y, Bodwell GJ, *Fridgen TD
17:40
The Inhibition Mechanism of CTX-M b-lactamases: A QM/MM Study $*DeWolfe T, Gauld JW
17:40
Systematic Study of the Impact of Guanine Adducts on DNA Structure Kung RW, $Wetmore SD
17:40
Non-covalent Interactions of Aromatic Amino Acids with Different Carbon Nanostructures: A Theoretical Study Iqbal SMA, Rabbani M, Hossain MK, Ahmed F, Hossain MA
17:40
Guiding the Design of Materials for Carbon Capture via High Throughput Determination and Data Mining of Binding Sites in Metal Organic Frameworks Burns TD, Boyd P, Daff T, $*Woo TK
17:40
Optimization of AM1-based Semiempirical Models for Mg2+- and Ca2+-metalloproteins Orabi EA, Sharma BK, *Lamoureux G
17:40
Does Halogen Bonding Drive the Formation of the Unique Bromine Clathrate Hydrate? *Dureckova H, Alavi S, $Woo TK
17:40
Exploring G-quadruplex-ligand Interactions Anwar A, $*Hopkins WS
17:40
Computational Studies on the Catalytic and Oxidative Protective Mechanism of SUMO Protease Alnakhli TH, Nikoo S, Gauld JW
17:40
Photochemistry in Optical Vortices Mahmood F, Herrera Cortés OA, Morim DR, Arzola AV, Volke-Sepúlveda K, $*Saravanamuttu K
17:40
Potential and Current Oscillations during the Electrochemical Oxidation of Sulfite Anions on a Platinum Surface Bell JG, $*Wang J
17:40
DFT+U Computations Combined with a Thermodynamically Self-consistent (TSC) Method: Thermophysical Properties and Magnetic Transition of LiFePO4 *Seifitokaldani A, Gheribi AE, $Dollé M, Chartrand P
17:40
Comparative Density Functional Theory and Density Functional Tight Binding Study of 2-anthronic Acid on TiO2 *Manzhos S
17:40
Metal Cluster Shells Encapsulating Molecular Cores Irving BJ, $*Naumkin FY
17:40
Origin of the Regio and Stereoselectivity of Mutant P450-catalyzed C-H Amination *Li Z, $Boyd RJ, Burnell DJ
17:40
Theoretical Study to Understand the Role of Intramolecular Hydrogen Bond Shift in the Novel Dipyridamole Supramolecule $*Vepuri SB, Soliman ME
17:40
A New Split-charge Equilibration Model for Rapidly Generating Partial Atomic Charges for High Throughput Screening of Charged Materials Krykunov M, Demone C, $*Woo T
17:40
Applications of the TD-DFT and RSCF-CV-DFT Methods to Electronic Transitions in Tetrahedral d0 Metal Oxides Seidu I, *Krykunov M, $Ziegler T
17:40
Computational Study of Copper Complexes with Pyrrole and Imidazoly-pendent Imine and Thioether Ligands as Models for Blue Copper Proteins $*Martell JM, Larade MC, Richards DD, McDonald R, Bierenstiel M
17:40
Effects of Solid Molecular Structure on Inactive Raman and IR Vibrational Modes $*Oladepo SA
17:40
Computational Investigation of DIBI - an Fe-binding Polymer Based on 3-hydroxy-4-pyridinone Motif $*Bierenstiel M, Larade MC, Blair S
17:40
The Remarkable Complexation of All-cis 1,2,3,4,5,6 Hexafluorocyclohexane with Icosahedral B12F122- in the Gas Phase Lecours MJ, Fillion E, McMahon TB, Marta RA, Steinmetz V, O'Hagan D, $*Hopkins WS
17:40
Modeling Exact Exchange Features within Semilocal Density Functional Theory $Aschebrock T, *Kümmel S
17:40
The Far-Infrared Beamline at the Canadian Light Source (CLS) *Billinghurst BE, May TE, Bergstrom JC, Michaelian KH
Tuesday AM
PT2
Delta Bluenose
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Developments - Joint with MT
Organizer(s) - Josef Zwanziger
Chair(s) - Josef Zwanziger, Ulrike Werner-Zwanziger
08:20
Dynamics of the Methylammonium Cation in Lead Perovskites *Wasylishen RE, Bernard GM, Terskikh VV, Wu Q, Dong A, Hauger T, Buriak JM, Askar A, Wiltshire BD, Shankar K
09:00
Accurate, Low-cost Fragment-based NMR Chemical Shift Predictions in Molecular Crystals $*Beran G
09:20
Probing Local Environments within Heteroatom Substitution in Zeolite Frameworks via Multinuclear Magnetic Resonance $*Michaelis VK, Gunther W, Luo H, Faucher A, Bernard G, Ha M, Griffin RG, Roman-Leshkov Y
10:00
 
Coffee Break
10:20
NMR of Lithium Battery Materials: Disorder in Paramagnetic Crystalline Electrodes and Restricted Ion Dynamics in Block Copolymer Electrolytes Messinger RJ, Deschamps M, Bouchet R
11:00
The Sodium-oxygen Battery Chemistry is Revealed with 23Na NMR Reeve ZEM, Franko CJ, Harris KJ, $*Goward GR, Yadegari H, Sun X
11:20
Towards NMR Crystallography of Materials with Multispin Networks $*Brouwer DH, Hurst CL, Tuinstra JA, Eastman B
11:40
Taming the Paramagnetic Interaction: Theoretical and Experimental NMR Studies of Paramagnetic Coordination Compounds Levin K, Kroeker S
12:20
 
End of Session
PT9
Delta Baronet 123
Celebrating the Life and Science of Tom Ziegler
Organizer(s) - Tom Woo, Georg Schreckenbach and Cory Pye
Chair(s) - Tom Woo, Erin Johnson
08:00
Exploring a New DFT Approach to Excited-state Energy Computations Becke AD
08:40
Orbitals and Orbital Energies in DFT and TDDFT Baerends EJ
09:20
Development of Constricted Variational Density Functional Theory *Krykunov M
10:00
 
Coffee Break
10:20
Kohn-Sham DFT and TDDFT Calculations of Charge-transfer and 'Charge-transfer-like' Electronic Excitations and Other Band Gaps $*Autschbach J
11:00
Slipping and Sliding: Atomic-level Simulations of Tribological Processes $*Mosey NJ
11:40
The Interaction of the Amyloid Beta Peptide of Alzheimer's Disease with a b-sheet Blocker: Empirical and ab initio Studies Mehrazma B, $*Rauk A
12:20
 
End of Session
PT5
200E
Data-driven Computational Chemistry: Models and Applications
Organizer(s) - Jason Pearson
Chair(s) - Jason Pearson
08:00
Deep Learning in the Chemical Sciences Baldi P
08:40
FFLUX: Atomistic Modelling with Topological Quantum Atoms $*Popelier PLA, Cardamone S, Pasquale N di, Fletcher TL, McDonagh J, Hughes TJ, Maxwell P, Thacker J, Vincent M, Wilson A, Zielinski F
09:20
Big Data Meets Quantum Chemistry: The D-Machine Learning Approach $*von Lilienfeld OA
10:00
 
Coffee Break
10:20
Finding Simple Patterns Is Not Always Simple Thakkar AJ
11:00
Molecular Dynamics Simulations of Water and Solid-liquid Interfaces Using High-dimensional Neural Network Potentials $*Behler J
11:40
Stalking the Materials Genome: Developing Hybrid Heuristics/Mechanics-based Design Tools for Optimizing the Properties of Polymer Nanocomposite Dielectric Materials $*Breneman CM, Wu K, Schadler L, Brinson C, Wang Y, Zhao R, Huang Y
12:20
 
End of Session
Tuesday PM
PT3
Delta Baronet 123
Advances in Computational Modeling of Structure and Reactivity
Organizer(s) - Tom Woo, Georg Schreckenbach and Cory Pye
Chair(s) - Tom Woo
14:00
A Tribute to Tom Ziegler (1945-2015) $*Woo TK, Schreckenbach G, Pye CC
14:20
Beyond Structure - Molybdenum Carbide Nanoparticles as Catalysts for Hydrogenation Reactions - Between Clusters and the Bulk Salahub DR
14:40
The Structures of Methylaluminoxane (MAO) in Homogeneous and Heterogeneous Phases $*Zurek ED
15:20
Periodic Solvation in ADF-BAND Peeples C, $Schreckenbach G, *Philipsen P
15:40
Recent Progress in Modeling Thionitrate Decomposition Pathways and the Reactivity of the GAPDH Enzyme Parmar V, English AM, Peslherbe GH
16:00
 
Coffee Break
16:20
Mesoscale Dissipative Particle Dynamics to Investigate Oil Asphaltenes and Sodium Naphthenates at the Oil-water Interface Ruiz-Morales Y
17:00
Volcano Plots as Tools for Screening Homogeneous Catalysts *Wodrich MD, Busch M, $Corminboeuf C
17:20
Reverse-docking and Virtual Screening for the Discovery of Asymmetric Organocatalysts $*Deslongchamps G, Lambropoulos A, Smith A
17:40
 
End of Session
PT5
200E
Data-driven Computational Chemistry: Models and Applications
Organizer(s) - Jason Pearson
Chair(s) - Jason Pearson
14:00
Molecular Density and Radial Density: Properties of Atoms and Bonds in Molecules Besaw JE, Warburton PL, $*Poirier RA
14:40
Importance Sampling for Machine Learned Density Functionals - The Ising Model as a Toy Problem Portman N, Tamblyn I
15:00
A Graph Theoretic Approach for Constructing Materials of any Net Topology for High Throughput Screening Boyd PG, $*Woo TK
15:20
High-throughput Screening of Topologically Diverse MOFs for Vehicular Methane Storage Collins SP, Boyd PG, $*Woo TK
15:40
When are Many-body Effects Significant? *Ouyang JF, $Bettens RPA
16:00
 
Coffee Break
16:20
Computational Studies of the Structure and Biological Consequences of Adducted DNA $*Wetmore SD
17:00
Oxo-transfer Mechanisms of Diselenolene-Mo and W Complexes: A Computational Study $*Bushnell EAC
17:20
Enhancing our Understanding of Enzyme-related Chemistry of Oxidized Cysteine $*Gauld JW
17:40
 
End of Session
PT8
Delta Bluenose
Session in Honour of Benoit Roux
Organizer(s) - Chris Rowley
Chair(s) - Sichun Yang, Albert Pan
14:00
Molecular Simulation of Protein Dynamics and Function $*Hummer G, Ardevol A, Okazaki KI
14:40
Role of Polarization Effects in Selective Ion Transport across Narrow Biological Pores Ngo V, Wang YB, Hui Li, Roux B, $*Noskov SY
15:00
Glutamate Receptor Ligand Binding and Activation $*Lau AY
15:20
Pathway- and Environment-dependent Protein Folding Energetics Hazel A, $*Gumbart JC
15:40
Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment *Rauscher S, Zhou M, Van Q, Gapsys V, Gajda M, Zweckstetter M, de Groot B, Enderlein J, $Grubmüller H
16:00
 
Coffee Break
16:20
Understanding the Molecular Basis of FOP-causing Mutation for Bone Formation Alsamarah A, Chatterjee P, Botello-Smith W, $*Luo Y
16:40
"Love at First Sight": How Structural Disorder Facilitates Binding Specificity through Conformational Selection $*Fadda E
17:00
Molecular Dynamics Simulations of Claudin Architecture Predicts Charge and Size Selective Paracellular Pores Samanta P, Weber C, $*Khalili-Araghi F
17:20
CHARMM-GUI 10 Years for Biomolecular Modeling and Simulation Im W
17:40
 
End of Session
Wednesday AM
PT3
Delta Baronet 123
Advances in Computational Modeling of Structure and Reactivity
Organizer(s) - Tom Woo, Georg Schreckenbach and Cory Pye
Chair(s) - Cory Pye
08:00
A Model Enzyme for Computational Studies of High Fidelity Information: Yeast Mitochondrial Threonyl-tRNA Synthetase (MST1) Wei W, *Monard G, $Gauld JW
08:20
DonorBridgeAcceptor Proton Transfer in Aqueous Solution $*Iftimie R, Ugo R, Siwick B
08:40
Attosecond Spectroscopy: Meeting Nuclear Motion and Electron Dynamics on their Natural Time Scales Patchkovskii S
09:20
Insights into the Mechanism of Rhodium-catalyzed Homologation of Methanol through Computational Models $*Margl PM, Spinney H, Clark T
10:00
 
Coffee Break
10:20
Calculating Optical Spectra of Large Molecules Using Combined DFT and TDDFTB Methods Rüger R, van Lenthe E, Heine T, Visscher L, van Gisbergen SJA
11:00
Differential Solvation $*Schreckenbach G
11:20
 
End of Session
PT8
Delta Bluenose
Session in Honour of Benoit Roux
Organizer(s) - Chris Rowley
Chair(s) - Albert Lau, Yun Luo
08:40
Binding and Assembly of Peptides and Proteins in Membranes $*Pomès R
09:00
Determination of Catalytically Competent Protonation States of Key Residues in Glycoside Hydrolases Yu H
09:20
Humic and Fulvic Substances - Beyond Structure a ReaxFF Study Vyalich E, Srinivasan SG, Langford CH, Salahub DR
09:40
Characterizing Amyloid Beta Monomers and Oligomers with Long-timescale Molecular Dynamics Simulations Pan AC, Verma S, Jacobson DR, Shaw DE
10:00
 
Coffee Break
10:20
The Power of Integration: Architecture of Estrogen Receptor $*Yang S
10:40
Computational Protocol for the Prediction of Conformational Variability and Ligand-binding Mode in Proteins $*Roux B
11:20
 
End of Session
Wednesday PM
PT3
Delta Baronet 123
Advances in Computational Modeling of Structure and Reactivity
Organizer(s) - Tom Woo, Georg Schreckenbach and Cory Pye
Chair(s) - Georg Schreckenbach
14:00
 
Tom Ziegler Award Lecture
14:00
A Computational Chemist's Curious Course from Catalysis to Carbon Capture $*Woo TK
14:40
Mechanism of Polar Monomers Polymerization Cavallo L
15:20
Theoretical Modeling of Catalytic Activity in the Polymerization and Copolymerization Processes Brela M, Dyduch K, Srebro M, Piekos L, Mitoraj M, *Michalak A
16:00
 
End of Session
PT4
Delta Bluenose
Computational Biophysical Chemistry
Organizer(s) - Chris Rowley and Guillaume Lamoureux
Chair(s) - Haibo Yu, James Gumbart
14:00
Using Free Energy Calculations to Understand the Interactions between Designed Proteins Winstone TML, Zhang WZ, $*MacCallum JL
14:20
Calculating Transmembrane Diffusivity $*Rowley CN, Gaalswyk K, Awoonor-Williams E
14:40
Exploring Novel Molecular Mechanisms in Biological Channels and Transporters Using Free Energy Simulations Bernèche S
15:00
Molecular Dynamics Study of the Allosteric Regulation of the Cyclic Nucleotide-binding Domain in HCN Channels Islam SM
15:20
Using Deep Learning to Predict Residue Contacts in Proteins Lamoureux G
15:40
Peptide Bond Isomerization in Protein Folding Simulations Neale C, Pomes R, *Garcia AE
16:00
 
End of Session
PT6
200E
Molecular Spectroscopy: Fundamental Research and Applications
Organizer(s) - Allan Adam
Chair(s) - DW Tokaryk, HP Loock
14:00
New Instruments and Applications of Fluorescence Excitation-emission-matrix Spectroscopy $*Loock H-P, Andrews NLP, Dudelzak A, Fan JZ, Omrani H, Forward R, Chen M
14:40
Two-photon Resonant Four Wave Sum Mixing in Xenon in the Spectral Region of 105 - 110 nm $*Shi YJ, Al-Basheer W, Owusu-Ansah E
15:00
IRMPD Induced Mode Selectivity of Palladium Catalysts Carr PJJ, Lecours MJ, Zhan C, Marta RA, Burt M, Fillion E, McMahon TB, $*Hopkins WS
15:20
New Information on the Ion-identity Dependent Structure of Stern Layer Revealed by Sum Frequency Generation Vibrational Spectroscopy Lovering K, Chou KC, Bertram AK
15:40
IRMPD Spectroscopy of Short-lived Reaction Intermediates in Catalytic Cycles $*Hopkins WS, Lecours MJ, Carr PJJ, Liuni P, Wilson DK, Marta RJ, McMahon TB, Fillion E
16:00
 
Coffee Break
16:20
Molecular Astrophysics: Cool Stars and Exoplanets $*Bernath PF
17:00
Laser Spectroscopy of Iridium Monochloride, IrCl Linton C, Adam AG, Foran S, Ma T, Steimle TC
17:20
Spectroscopy of the X-singlet-Sifma+, A-singlet-Pi and B-singlet-Sigma+ Electronic States of MgS $Caron NS, *Tokaryk DW, Adam AG, Linton C
17:40
 
End of Session
Thursday AM
PT4
Delta Bluenose
Computational Biophysical Chemistry
Organizer(s) - Chris Rowley and Guillaume Lamoureux
Chair(s) - Karen Callahan, Sarah Rauscher
09:00
Solvation Effects at Biomolecular Interfaces: A Perspective from 3D Molecular Theory of Solvation *Blinov N, $Kovalenko A
09:20
Average Electron Densities and Electrostatic Potentials of the Non-classical Bioisosteric Groups in Acetic Acid and Methylsquarate $*Arabi AA, Matta CF
Abstract 1593 is now scheduled in PT8 at 16:40 on June 7th
10:00
 
Coffee Break
10:20
Multiscale Modeling of the Structure and Mutagenic Consequences of the O6-benzylguanine Adduct Wilson KA, $*Wetmore SD
10:40
Cation-p Interactions of Rb+, Cs+, and Tl+ with Different Aromatics Compounds in Gas Phase and in Aqueous Solution Orabi EA, *Lamoureux G
11:00
Multivariate Statistical Analyses Reveal Distinct Structural Dynamics of the Monomer, Dimer and Tetramer of Glyceraldehyde-3-phosphate Dehydrogenase (GAPDH) and Illuminate its Multiple Functions Parmar V, English AM, Peslherbe GH
11:20
Probing the Structure of the a-synuclein Protein Churchill CDM, Tuszynski JA, $*Woodside MT
11:40
Molecular Dynamics Simulations of Hydrophobic Matching in KcsA Callahan KM, Mondou B, Sasseville L, Schwartz JL, Sygusch J, $*D'Avanzo N
12:00
Comparative Density Functional Theory and Density Functional Tight Binding Study of Arginine and Arginine-rich Cell Penetrating Peptide TAT Adsorption on Anatase TiO2 Li W, Kotsis K, $*Manzhos S
12:20
 
End of Session
PT6
200E
Molecular Spectroscopy: Fundamental Research and Applications
Organizer(s) - Allan Adam
Chair(s) - AG Adam, Y Xu
08:00
 
Clara Benson Award Lecture
08:00
Spectral Signatures of Chirality, Chirality Recognition, and Chirality Transfer $*Xu Y
08:40
Spectroscopy of Methyl Radicals in a Magnetic Trap $*Momose T
09:20
Using Spectroscopy to Investigate Atmospheric Composition Walker KA
09:40
Microwave Spectroscopic and ab initio Studies of Hydrogen-bonding in Monohydrates of Carboxylic Acids Schnitzler EG, Zenchyzen BLM, Ghosh S, Thomas J, Xu Y, $*Jäger W
10:00
 
Coffee Break
10:20
Science Education in the 21st Century or: How I lost my Marbles... $*Cramb DT
10:40
Arrested Relaxation in an Isolated Molecular Ultracold Plasma Schulz-Weiling M, Sadeghi H, Aghigh M, Sous J, Keller JS, $*Grant ER
11:00
Microwave Spectroscopy of Several Hydrogen Bonded Systems $*Lin W
11:20
The Millimetre Wave Spectrum of Propynethial - A Walk through a Perturbed Forest $*Evans CJ, McNaughton D, Wong A, Margulès L, Guillemin JC, Motiyenko RA
11:40
Time Domain Signal Processing in Molecular Rotational Resonance Spectroscopy $*Cooke SA
12:00
The Mystery of the Electronic Spectrum of Ruthenium Monophosphide $*Adam AG, Christensen R, Dore J, Konder R, Tokaryk DW
12:20
 
End of Session
PT10
Delta Baronet 456
General Session
Organizer(s) - Ajit Thakkar
Chair(s) - RK Bowles
08:00
Computational Evaluations of Competing Mechanisms for the Fragmentation of Gas-phase Carboxylate Ions LeBlanc LM, Grossert JS, $*White RL
08:20
A Computational Study of Serotonin as a Possible Receptor for Lithium Meek AR, Barden C, Morzycki A, McGrath A, Hawco C, Sarker M, Cameron S, Diez E, Kelly B, Wu F, Feng X, Grossert S, Rainey J, Carter MD, Weaver DF
08:40
Probing the Surface Interactions between Hydrophobic Solid Particle and Air Bubble Cui X, Chen S, Liu J, *Zeng H
09:00
A Pure-sampling Quantum Monte Carlo Algorithm Ospadov E, Rothstein SM
09:20
Design of Small Intramolecular Singlet Fission Chromophore, a Quantum Chemistry and Molecular Quantum Dynamics Study $*Zeng T, Goel P
09:40
Molecules in Ion-pair Traps: Reshaping and Linking Cochrane B, $*Naumkin FY
10:00
 
Coffee Break
10:20
Connecting Quantum Transport to Electrochemistry $*Bevan KH
10:40
Methylammonium Chemistry in Organometallic Halide Perovskites $*McLeod JA, Liu L, Xu WD, Shen PF, Wu ZW, Wang RB, Duhm S, Sun B-Q
11:00
Difluorodiazirine (CF2N2): A Quantum Mechanical Study of the Electron Density in the Ground- and Excited-electronic States $*Matta CF, Terrabuio LA, Haiduke RLA
11:20
Can We Really Talk of Polymorphism in the Case of Aspirin? *LeBlanc LM, Otero-de-la-Roza A, $Johnson ER
11:40
Electron Localization-delocalization Matrices (LDMs): Definition and Applications $*Matta CF, Sumar I, Cook R, Ayers PW
12:00
Nonlinear Behavior During the Electro-oxidation of Bromide Ions Bell JG, $*Wang J
12:20
 
End of Session
Thursday PM
PT3
Delta Baronet 123
Advances in Computational Modeling of Structure and Reactivity
Organizer(s) - Tom Woo, Georg Schreckenbach and Cory Pye
Chair(s) - Georg Schreckenbach, Cory Pye
14:00
An ab initio Study of Boric Acid, Borate, and the Polyborates $*Pye CC
14:20
Excitation Energies with Spin-orbit Coupling Based on Equation-of-motion Coupled-cluster Theory $*Wang F
15:00
Computational Studies in Metal Free Small Molecule Activation $*Vanka K
15:40
Density-functional Methods for Large Systems Based on a Transferable, Atom-centered Basis-set Incompleteness Correction *Otero de la Roza A, DiLabio G
16:00
 
Coffee Break
16:20
Calculation of Photoelastic and Thermo-optic Coefficients: Towards Rational Design of EnvironnmentallyI nsensitive Optical Glass Zwanziger JW
16:40
Efficient Modelling of Transition Metal Systems Using Projection: Development and Applications Thompson LM, $Hratchian HP
17:00
Tribochemical Reactions of Thioaldehydes under High Pressure Zhang Y, $Mosey NJ
17:20
 
End of Session
PT4
Delta Bluenose
Computational Biophysical Chemistry
Organizer(s) - Chris Rowley and Guillaume Lamoureux
Chair(s) - Alya Arabi, Cassandra Churchill
14:00
Computational Insights into DNA Base-pairing in a Bio-inspired MOF $Boyd PG, Stylianou KC, *Smit B
14:20
Photophysical Properties of RNA Nucleobase Analogues: A Computational Study of Two-photon Absorption Gedik M, $*Brown A
14:40
Examining Structure-function Relationships in RNA Salvage Facilitated by RNA Nucleoside Hydrolases Lenz S, *Wetmore S
15:00
Modeling Sulfur-aromatic Interactions in Small Molecules and Proteins Orabi EA, *English AM
15:20
On the Role of Flanking Adenine Bases on Thymine Base Pair Photodegradation $*Nganou CN
16:00
 
Coffee Break
16:20
An MD Exploration of Selectivity at the Ribosome A-site in the Presence of Damaged mRNA *Albrecht L, $Wetmore SD
16:40
Computational Study of the Structure and Infrared Spectrum of Zundel and Eigen Forms of the Hydrated Hydronium Ion $*Iftimie R
17:00
Establishing the Post-transfer Proofreading Mechanism of E.coli Threonyl-tRNA Synthetase Using MD+QM/MM $Aboelnga MM, Gauld JW
17:20
Computational Study of the Deamination Reaction of Nucleic Acid Bases in DNA $*Almatarneh MH, Poirier R
17:40
 
End of Session
PT6
200E
Molecular Spectroscopy: Fundamental Research and Applications
Organizer(s) - Allan Adam
Chair(s) - Y Shi, WS Hopkins
14:00
High Resolution Far-Infrared Spectroscopy at the Canadian Light Source *McKellar ARW
14:40
Far-infrared Synchrotron-based Spectroscopy of Proton Tunnelling in Malonaldehyde $*Goudreau ES, Tokaryk DW, Ross SC
15:00
Spectroscopy of O-18 Methanol at the Canadian Light Source *Lees RM, Xu L-H, Billinghurst BE, Appadoo DRT
15:20
The Far-Infrared Beamline at the Canadian Light Source *Billinghurst BE, May TE
15:40
Searching for Efficient Non-linear Photoacoustic Contrast Agents Using Curcumin, BODIPY and Electron-transfer Inspired Strategies *Frenette M, Hatamimoslehabadi M, Bellinger S, Laoui S, La J, Bag S, Walesa-Chorab M, Skene W, Yelleswarapu C, $Rochford J
16:00
 
Coffee Break
16:20
Spectroscopy and Superfluidity in Doped Clusters: Theory and Simulations $*Roy PN
17:00
The Renner Effect, Spin-orbit Coupling, Local Mode Vibrations and Rovibronic Energy Level Clustering in SbH2 Bunker PR, Jensen P, Ostojic B, Schwerdtfeger P
17:20
Theoretical Studies on Optical Activity in Helicene-based Chiroptical Switches Srebro-Hooper M, Crassous J, Autschbach J
17:40
 
End of Session
PT10
Delta Baronet 456
General Session
Organizer(s) - Ajit Thakkar
Chair(s) - Fedor Naumkin
14:00
The Structure and Dynamics of Glassy Nanoparticles $*Bowles RK, Qi W
14:20
New Insights on Electronic and Magnetic Interactions in Nanostructures: Basic Science and Applications $*Ghandi K
14:40
Bare and Hydrated Complexes of Alkaline Earth Metal Ions with Uracil Power B, *Fridgen TD, Haldys V, Salpin JY
15:00
Chemical Control of the Nonadiabatic Dynamics of Acrylonitrile: An ab initio and Time-resolved Photoelectron Spectroscopic Study MacDonell RJ, Schuurman MS
15:20
Impact of Low Power Microwave Irradiation on Enzymatic Activity at Constant Bulk Temperature Mazinani S, *Yan H
15:40
Interactions of Self-trapped Beams of Light in Photochemical Systems Morim DR, Shastri A, Bevern D, Aizenberg J, Vargas-Baca I, $*Saravanamuttu K
16:00
 
Coffee Break
16:20
Examining Electron Pair Behaviour with the Localized Pair Model Proud AJ, Sheppard BJH, *Pearson JK
16:40
Enhancement of the Electrocatalytic Activity of Pt on TiO2/Glucose Doped Carbon Substrates for the Oxidation of Methanol under Illumination Odetola CB, Trevani LN, Easton EB
17:00
Aqueous Boric Acid and Borates: An "Electrifying" Journey toward the Critical Point of Water Ferguson JP, Arcis H, Zimmerman GH, $Tremaine PR
17:20
A First-principles Investigation of the Influence of Stacking Faults on the Elastic and Surface Properties of Binary Al Alloys Todorova TZ, Zwanziger JW
17:40
 
End of Session