Program

Scheduled Abstracts by Division
Physical, Theoretical and Computational Chemistry
Sunday AM
PT2
205
Solid-state NMR
Organizer(s) - A Brinkmann, D Bryce
Chair(s) - David Bryce
08:20
DNP Enhanced NMR Crystallography $*Emsley L.
09:00
Structure, Dyamics and Guest-host Interactions in Clatharte Hydrates Moudrakovski IL, Ratcliffe CI, Udachin KA, Alavi S, Ripmeester JA
09:40
High Field Dynamic Nuclear Polarization of Sedimented Proteins *Michaelis VK, Ravera E, Corzilius B, Luchinat C, $Griffin RG
10:00
 
Coffee Break
10:20
New In-Situ NMR Strategies for Monitoring Crystallization Processes Harris KDM
11:00
Solid State NMR in Generic Pharmaceutical Industry: Taking the Most from Basic Experiments $*Ananchenko G, Goldberg Y, Berno B
11:20
 
End of Session
PT5
107
Ultrafast Nonadiabatic Dynamics
Organizer(s) - P Hockett, M Schuurman
Chair(s) - Michael Schuurman, Paul Hockett
08:00
Ultrafast Dynamics in the Anionic Continuum $*Verlet JRR
08:40
Nonadiabatic Dynamics in the Photophysics and Photochemistry of DNA $*Matsika S
09:20
A Quantum Dynamics and Time-resolved Photoelectron Spectroscopy Study of the Nonadiabatic Excited State Dynamics of Pyrrole Neville SP, $Wu G, Schalk O, Sekikawa T, Worth GA, Stolow A
09:40
Assessing the Validity of Approximate Solutions of the Quantum-classical Liouville Equation in the Study of Condensed Phase Proton and Electron Transfer Reactions Martinez F, $*Hanna G
10:00
 
Coffee Break
10:20
Short-time Dynamics at a Conical Intersection in High-harmonic Spectroscopy $*Patchkovskii S, Schuurman M
10:40
Ab initio Quantum Dynamics on Conically Intersecting Potential Energy Surfaces: General and Application to SO2 $*Köppel H, Lévêque C, Taieb R
11:20
 
End of Session
PT7
104
Advances in Raman Spectroscopy and Imaging of Synthetic and Biological Materials - joint with BM
Organizer(s) - S Omelon, F Variola
Chair(s) - Fabio Variola, Sidney Omelon
08:00
Raman Spectroscopy and Mapping for Examination of Acute, Trauma-Related Wounds $*Crane NJ
08:20
Probing Different Plasmonic Gap-modes of Au Nanoclusters Coupled to Au Mirror Systems with SERS $*Tay L-L, Hulse J, Fraser J
08:40
Spatially Resolved SERS Enhancement in Strongly Coupled Silver Nanocubes $*Ianoul A, Prezgot D
09:00
Resonant Raman Spectroscopy for the Measurement of Trace Metallic Nanotubes in Carbon Nanotube Dispersions *Finnie P, Li-Pook-Than A, Li Z, Ding J, Kingston CT
09:20
Tip-enhanced Raman Spectroscopy of Graphene-like and Graphitic Platelets on Ultraflat Gold Nanoplates Pashaee F, Sharifi F, Fanchini G, *Lagugné-Labarthet F
09:40
Raman Spectroscopy of Single Electrospun Nanofibers Richard-Lacroix M, $*Pellerin C
10:00
 
Coffee Break
10:20
Deconvolution of Tip-enhanced Raman Spectra and Plasmon Resonances $*Ruediger A, Plathier J, Dab C, Kolhatkar G, Awada C, Merlen A, Cloarec JP
10:40
Surface-enhanced Raman Spectroscopy of Graphene by Plasmonic Nanoantennas $*Ghamsari BG, Olivieri A, Variola F, Berini P
11:00
Tracking Phosphate Production from Polyphosphate Precursors with Raman Spectrosopy $*Omelon S
11:20
 
End of Session
Sunday PM
PT2
205
Solid-state NMR
Organizer(s) - A Brinkmann, D Bryce
Chair(s) - Robert Schurko
14:00
Multinuclear Solid State NMR of Biomaterials and Developments of Low-c Nuclei Bonhomme C, Jones JR, Laurencin D, Hanna JV, *Smith ME
14:20
Detection of Degenerative Disc Disease using 2H DQF NMR Spectroscopy: Connecting Tissue Health to Collagen Hydration $*Ooms KJ, VanderSchee CR
14:40
Structure and Function of Nanoscale Layers from Lithium Battery Electrodes from Solid-state NMR Harris KJ, $*Goward GR
15:00
NMR or Orientationally Ordered Hydrocarbons --- Methane to n-Hexane Burnell EE, Weber ACJ, Meerts WL, Dong RY, de Lange CA
15:20
Solid-state NMR of Metal-organic Frameworks: from Metal Local Environment to Dynamics of Guest Species $*Huang Y
15:40
Revisiting the Methylammonium Lead Halide Perovskites via Solid-state NMR Wu Q, Bernard GM, Dong A, Hauger T, Buriak JM, $*Wasylishen RE
16:00
 
Coffee Break
16:20
Advances in Computation of NMR Observables $*Zwanziger JW
17:00
Relaxation-Assisted Separation of Overlapping Powder Patterns in Ultra-Wideline NMR Spectroscopy Jaroszewicz MJ, Frydman l, $*Schurko RW
17:20
Recent Developments in 17O NMR Spectroscopy of Organic Solids $*Wu G
17:40
 
End of Session
PT6
107
Probing Nonadiabatic Molecular Dynamics
Organizer(s) - F Légaré, A Stolow
Chair(s) - Albert Stolow, François Légaré
14:00
Fano Coherences in Molecular Dynamics Induced by Incoherent Light Brumer P, Tscherbul TV
14:40
Ultrafast X-ray Studies of Interfacial Charge Transfer Dynamics Gessner O
15:20
Sensitivities of Strong Laser Field Spectroscopies to Evolving Molecular Structure in Polyatomic Systems *Wilkinson I, Boguslavskiy AE, Mikosch J, Bertrand JB, Woerner HJ, Villeneuve D, Spanner M, Patchkovskii S, $Stolow A
16:00
 
Coffee Break
16:20
Ultrafast Optical and X-ray Studies of the Photophysics of Metal Complexes $*Chergui M
17:00
Structure and Dynamics with Ultrafast Electron Microscopes $*Siwick BJ, Morrison VR, Chatelain RP, Tiwari K, Bruhacs A, Hendaoui A, Chaker M
17:40
 
End of Session
Monday AM
PT2
205
Solid-state NMR
Organizer(s) - A Brinkmann, D Bryce
Chair(s) - Vlad Michaelis
08:20
Measurement and Prediction of NMR Paramagnetic Shift Tensors in Solids Walder BJ, Dey KK, Davis MC, Baltisberger JH, Patterson AM, Grandinetti PJ
09:00
Experimental and Theoretical NMR Analysis of Paramagnetic M(acac)3 (M = Cr, Mn) Coordination Compounds $Levin K, *Kroeker S
09:20
High-throughput Screening of Pharmaceuticals with Multinuclear Solid-state NMR: Studies of Polymorphs, Impurities and Dosage Forms $*Schurko RW, Namespetra AM, Sandre AR, Veinberg SL, Johnston KE, Jaroszewicz MJ, Hung I, Gan Z, Hildebrand MP, Pruski M, Kobayashi T
09:40
Multinuclear Solid State NMR Study of Na(Sc,In)Si2O6 Clinopyroxenes $*Flemming RL, Terskikh V, Altenbeck J, Ohashi H
10:00
 
Coffee Break
10:20
Advanced NMR Characterization of Carbon Materials and Polymers $*Schmidt-Rohr K
11:00
Minimizing the Effects of rf Inhomogeneity and Phase Transients in Proton Homonuclear Decoupling Pulse Sequences $*Brouwer DH, Horvath M
11:20
An Investigation of Proton Dynamics via Symmetry-based Recoupling Methods in Phosphate and Phosphonate Solid Acids Foran G, Harris K, Brouwer D, Goward G
11:40
Solid-state NMR of Natural Abundance Peptide Samples at 100 kHz Magic-angle Spinning and High Magnetic Fields $*Brinkmann A, Huang S-J, Chan JCC, Samoson A
12:00
Examining Adsorption, Host-guest Interactions, and Crystal Symmetry in a Flexible Metal-organic Framework Using 71Ga Solid-State NMR Lucier BEG, Zhang Y, $*Huang Y
12:20
 
End of Session
PT6
107
Probing Nonadiabatic Molecular Dynamics
Organizer(s) - F Légaré, A Stolow
Chair(s) - Albert Stolow, François Légaré
08:00
New Attosecond Spectroscopies for Correlation-induced Electron Hole Dynamics Leeuwenburgh J, Cooper B, Kolorenc P, Frasinski L J, Ivanov M YU, Marangos J P, Averbukh V
08:40
Tabletop Imaging of Structural Evolutions in Chemical Reactions Demonstrated for the Acetylene Cation *Ibrahim H, Wales B, Beaulieu S, Schmidt BE, Thiré N, Fowe EP, Hebeisen CT, Wanie V, Giguére M, Spanner M, Bandrauk AD, Sanderson J, Schuurman MS, $Légaré F
09:00
Probing Molecular Chirality on Sub-femtosecond Time-scale with High-harmonic Generation Cireasa R, Boguslavsky AE, Pons B, Wong MCH, Descamps D, Petit S, Ruf H, Thire N, Ferre A, Suarez J, Higuet J, Schmidt BE, Alharbi AF, Legare F, Blanchet V, Fabre B, Patchkovskii S, Smirnova O, Mairesse Y, Bhardwaj VR
09:40
Laser-induced Molecular Dissociative Ionization and Vibrational Wavepacket Dynamics $*Lefebvre C, Nguyen-Dang TT, Dion F, Vrakking MJJ, Serov V, Atabek O
10:00
 
Coffee Break
10:20
Exciton Dynamics in Semiconductor Quantum Dots $*Kambhampati P
11:00
Mass Effects on the Sub-100 fs Excited-state Structural Dynamics of Pyrimidine Nucleobases $*Loppnow GR, Sasidharanpillai S, Teimoory F
11:20
Modeling Elementary Heterogeneous Atmospheric (Photo)chemical Processes on Ice and their Dynamics using Amorphous Solid Water Ayotte P
12:00
Structure and Dynamics of Water Confined in Ordered Organic Monolayers Schiffer AK, Elliott AR, Johansson TP, McCague C, $*Leach GW
12:20
 
End of Session
Monday PM
PT2
205
Solid-state NMR
Organizer(s) - A Brinkmann, D Bryce
Chair(s) - Andreas Brinkmann
14:40
Membrane Interaction and Calcium Myristoyl Switch of Recoverin: A 2H and 31P Solid-state NMR Study *Potvin-Fournier K, Valois-Paillard G, Salesse C, $Auger M
15:00
Intermediate Time Scale Motions and 31P CODEX NMR Lateral Diffusion Measurements $*Macdonald PM, Saleem Q, Lai A
15:20
Characterization of Intact Microalgae by Solid-state NMR Arnold AA, Da Silva ALDAG, Zito F, $*Marcotte I
15:40
Determining What Key Attributes Are Needed for Strong Lignin-based Carbon Fibres Dodd AP, $*Straus SK
16:00
 
Coffee Break
16:20
In Situ Magnetic Resonance Characterization of Electrochemical Processes in Emerging Lithium Battery Chemistries Krachkovskiy S, Werhun P, Reeve ZEM, Pauric AD, $*Goward GR
16:40
Synthetic and Natural Organic Inorganic Hybrid Calcium Phases: Impact of DNP MAS and ab initio Structure Calculations $*Bonhomme C, Leroy C, Gervais C, Tielens F, Babonneau F, Bazin D, Daudon M
17:20
 
End of Session
PT3
105
Physical and Biophysical Mass Spectrometry - joint with AN
Organizer(s) - J Klassen, P Mayer
Chair(s) - Paul Mayer, John Klassen
2015 John C. Polyani Award Lecture
14:00
Energetics, Structure and Vibrational Spectra of Gaseous Cluster Ions $*McMahon TB
14:40
Structural Biology in the Gas Phase: From Gas-phase Protein Unfolding to Multiprotein Topology Mapping $*Ruotolo BT
15:20
The Physical Chemistry of DNA Base or Amino Acid Complexes with Metal Cations in the Gas Phase $*Fridgen TD
16:00
 
Coffee Break
16:20
Protein H/D Exchange Mass Spectrometry: Challenges and Opportunities $*Konermann L, McAllister RG, Fast C, Xiao Y, Dunn SD, Vahidi S
17:00
Protein-glycolipid Interactions Studied in vitro using ESI-MS and Nanodiscs. Insights into the Mechanisms and Energetics of Binding Han L, Kitova EN, Li J, $*Klassen JS
17:20
Thermal Model for Internal Energy Transfer in CID Tandem Mass Spectrometry of Naphthalene, Anthracene and Pyrene *Solano E, $Mayer PM
17:40
 
End of Session
PT5
107
Ultrafast Nonadiabatic Dynamics
Organizer(s) - P Hockett, M Schuurman
Chair(s) - Michael Schuurman, Paul Hockett
14:00
The Photochemistry of Water Ice at around 8 eV: An Experimental and Molecular Dynamics Study Crouse J, $Cann N, *Loock H-P
14:20
Electron-induced Reaction Dynamics of Halogenated Hydrocarbons on a Cu(110) Surface *Ryabinkin IG, $Izmaylov AF
14:40
Highly Excited Valence States of Organic Polyatomic Molecules: Ultrafast Intraspecies and Interspecies Energy and Electron Transfer $*Steer RP
15:20
Simulating Ultrafast Charge and Energy Transfer Dynamics via the Mixed Quantum-classical Liouville Approach $*Hanna GH
16:00
 
Coffee Break
16:20
Nonadiabatic Dynamics in Open-shell Molecules: Experiment vs. Simulation Fischer I
17:00
Geometric Phase Effects in Non-adiabatic Dynamics near Conical Intersections $*Izmaylov AF, Ryabinkin IG
17:40
 
End of Session
Tuesday AM
PT1
107
Solution NMR: Biomolecular Structure, Dynamics and Function - joint with BM
Organizer(s) - N Goto, G Melacini
Chair(s) - Giuseppe Melacini
08:00
Surprising Aspects of Isomer-specific Interactions between the VASP-EVH1 Domain and Proline-rich Binding Partners IRAK1 and Zyxin $*Nicholson LK, Acevedo LA, Greenwood AI, Kwon J
08:40
Appling a Segmental Labeling Approach to Hsp90 to Study Client Interactions by NMR Freiburger L, Lorenz O, Rutz D, Buchner J, $*Sattler M
09:00
Stochastic Gate Dynamics Regulate the Catalytic Activity of Ubiquitination Enzymes Rout MK, Hodge CD, Markin CJ, Xu X, Glover JNMark, Xiao W, $*Spyracopoulos L
09:20
Structural Biology of a Ubiquitin Ligase Involved in Parkinson Disease $*Gehring K, Sauve V, Seirafi M, Lilov A, Trempe J-F
10:00
 
Coffee Break
10:20
Controlling Amino Acid Conformational States using Multistate Computational Protein Design Damry AM, Davey JA, Goto NK, $*Chica RA
10:40
New Insights into the Oncogene eIF4E Osborne MJ, Volpon L, Ramteke A, Kraljacic B, Sun J, Chook YM, $*Borden KLB
11:20
 
End of Session
PT8
106
Computational Chemistry: Methods and Applications
Organizer(s) - N Mosey, C Rowley
Chair(s) - Sarah Rauscher, Drew Bennett
Dedicated to Professor Tom Ziegler (1945-2015)
08:00
Understanding Enzyme Catalysis and Interfacial Processes with Free Energy Simulations $*Cui Q
08:40
Computer Simulations of a pH-triggered Anticancer Peptide in Model Membranes *Bennett WFD, Karttunen M
09:00
Global Contacts Direct Hydophobic Collapse in Protein Folding Huynh L, Neale C, Pomès R, *Chan HS
09:20
Anionic Lipids Stabilize Active States of GPCRs Neale C, Herce HD, Pomès R, *Garcia AE
09:40
Structural Ensembles of Disordered Proteins Using Molecular Dynamics Simulation Rauscher S, Grubmueller H
10:00
 
Coffee Break
10:20
Properties of Racemic and Enantiopure Crystals from Density-functional Theory Johnson ER, Otero-de-la-Roza A
10:40
Donor-bridge-acceptor Proton Transfer in Aqueous Solution $*Iftimie R, Rivard U
11:00
Semiempirical Models for Proton Transfer Reactions in Solution $*Lamoureux G
11:20
 
End of Session
Tuesday PM
PT1
107
Solution NMR: Biomolecular Structure, Dynamics and Function - joint with BM
Organizer(s) - N Goto, G Melacini
Chair(s) - Natalie Goto
14:00
Signaling Mechanisms, Membrane Binding and Cytoskeletal Assembly by Solution NMR Spectroscopy $*Overduin M
14:40
Phosphorylation-dependent Changes in Nucleotide Binding, Conformation, and Dynamics of NBD1 from the KATP Channel Regulatory Protein SUR2B De Araujo ED, Alvarez CP, Lopez-Alonso JP, Sooklal CR, Stagljar M, $*Kanelis V
15:00
Mapping Allostery and Cyclic-nucleotide Selectivity in Protein Kinase G by NMR VanSchouwen B, Selvaratnam R, Jalanko N, Giri R, Kim C, *Melacini G
15:20
Structural and Functional Characterization of the NSs Protein of the Rift Valley Fever Virus $*Omichinski JG, Cyr N, de la Fuente C, Lecoq L, Guendel I, Chabot PR, Kehn-Hall K
16:00
 
Coffee Break
16:20
Investigating the Mechanisms of E2A-PBX1 Based Induction of Acute Lymphoblastic Leukemia *Langelaan DN, Lochhead MR, Kirlin AK, LeBrun DP, $Smith SP
16:40
Nanobodies Reveal Complex Dynamics of Metal-binding Domains in Human Copper Transporter ATP7B Nokhrin S, Yu CH, Lutsenko S, Muyldermans S, $*Dmitriev OY
17:00
Mechanistic Insight into the Conversion of PrPC to PrPSC $*Aubin Y, Sauvé S
17:20
A Physics-based, Bayesian Approach to Integrative Structural Biology $*MacCallum JL
17:40
 
End of Session
PT4
108
Advances in Biological Imaging and Spectroscopy - joint with BM
Organizer(s) - G Cosa, L Johnston, C Yip
Chair(s) - Linda Johnston
14:00
A FRET-FLIN Approach to Study Protein Interactions at Synapses Tardif C, $*De Koninck P
14:40
Super-resolution Imaging of Membrane Heterogeniety in Chemically Fixed and Live Cells Stone MB, $*Veatch SL
15:20
We Present New in vitro Diagnostics which Use Tunable and Transverse Nanoscale Confinement to Bring Biomolecules into Crisp View under Previously Inaccessible Conditions $*Leslie S
15:40
Tracking CEACAM1 Interactions and Dynamics with Homo-FRET and Image Correlation Techniques Won A, *Gray-Owen SD, $Yip CM
16:00
 
Coffee Break
16:20
Fluorescence Nanoscopy with Stochastic Switching and 4Pi Detection *Bates M, $Hell SW
17:00
The Structural Underpinnings of Bacterial Cellulose Acid Hydrolysis $*Moran-Mirabal JM
17:20
Quantifying DCC and UNC5B Responses to Netrin-1 Using Temporal Image Cross Correlation Spectroscopy *Gopal AA, Meland RJ, Rappaz B, Kennedy TE, $Wiseman PW
17:40
 
End of Session
PT8
106
Computational Chemistry: Methods and Applications
Organizer(s) - N Mosey, C Rowley
Chair(s) - Josh Hollett, Chris Neale
Dedicated to Professor Tom Ziegler (1945-2015)
14:00
Accurate Nonadiabatic Dynamics on the Cheap using Master Equations Kelly A, Brackbill N, $*Markland TE
14:40
Non-adiabatic Molecular Dynamics Parker SM, $Furche F
2014 John C. Polyani Award Lecture
15:00
Using Efficient Calculations of High-lying Levels of Methane to Refine a Potential Energy Surface $*Carrington T
15:40
Problem-free time-dependent Variational Principle for Open Systems $*Izmaylov AF, Joubert-Doriol L
16:00
 
Coffee Break
16:20
MOFinformatics: Adventures in High Throughput Screening and Data Mining of Materials $*Woo TK, Boyd PG, Daff TD, Fernandez M, Zein Aghaji M, Collins SP
16:40
First-principles Calculations of Tunneling Lifetimes of Many-electron Systems in Strong Static Fields $*Patchkovskii S
17:00
Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption Kaloni TP, Schreckenbach G, Freund MS
17:20
The Computational Chemistry Study of an Aminomutase Model uncovers the Possible Role of Quantum Mechanics in the Activity of these Enzymes Wolthers KR, *DiLabio GA
17:40
 
End of Session
PT10
Canada Hall 2 & 3
Poster
Organizer(s) - D Bryce, N Goto
From 17:40 until 19:30
17:40
A Theoretical Study on the Photoelectron Spectroscopy of Cyclobutene and Difluoro-cyclobutene $Chu Y-M, Huang C-H, Li M-S, *Chang J-L
17:40
Shining Light on the Dissociation of PAH Ions Mayer PM, West B, Solano E, Sit A, Bodi A, Hemberger P, Joblin C, Blanchet V
17:40
Conformational and Vibrational Analysis of Dibenzo-18-crown-6 $*El-Azhary A, Al-Jallal N
17:40
Direct Study of Halogen Bonded P=O...I-C Motifs by 17O Solid-State NMR and X-ray Diffraction Xu Y, Viger-Gravel J, Korobkov I, $*Bryce DL
17:40
The Dissociation of Metalloporphyrin Anions *Chen G, $Mayer PM
17:40
On the Structure of Metal Oxalate Ions *Hamilton JV, $Mayer PM
17:40
Dual-spray Synthesis of Organometallic Species *Rashid SR, $Mayer PM
17:40
Biophysical Analysis of Partially Folded States of Myoglobin in Presence of 2,2,2-trifluoroethanol Talele P, $*Kishore N
17:40
Reactions between Atomic Metal Anions and Halogenated Aromatics *Francisco BBA, $Mayer PM
17:40
Comparing CID Dissociation of PAH Ions with iPEPICO: Implications for the RRKM Modeling of CID Breakdown Diagrams *Mohamed SM, $Mayer PM
17:40
Insight into the Critical Role of 2'OHA76 in Post-transfer Editing by Threonyl-tRNA Synthetases *Aboelnga MM, $Gauld JW
17:40
Mechanism of Sulphilimine Bond Formation in Collagen IV Using QM/MM and QM-clusters Approach Wei W, $Aboelnga M, *Gauld J
17:40
Simple Model for Cytochrome P450 Aromatic Oxidation Tomberg A, Pottel J, Liu Z, Corbeil C, Labute P, $*Moitessier N
17:40
Fluorinated NMR Probes for the Study of Membrane Topology: Monofluorinated Dimyristoylphosphatidylcholine Lipid Membranes Gagnon M-C, Guimond-Tremblay J, Dautrey S, Auger M, $*Paquin J-F
17:40
Quantifying the Effect of Ion Mobility on the Internal Temperature of Gas-phase Ions: Metallocene Ions Khan M, $Mayer P
17:40
Evaluation of Drug Mediated Changes in Cardiomyocytes by AFM Chen A, $*Zou S
17:40
SM12 Implementation into the ADF Program and Periodic-boundary Condition ADF-BAND Program $Schreckenbach G, Peeples C
17:40
The Dissociation of Ionized Squaric Acid and its Interactions with Metals *Mattli-Lewis NC, $Mayer PM
17:40
An NMR Investigation of the Adsorptive Uptake of Water-ethanol Mixtures with Cross-linked Polysaccharides Dehabadi L, $*Wilson LD
17:40
2H Double and Zero Quantum Filtered NMR Spectroscopy of D2O in Modified Nafion Membranes Aarbo AN, Verbeek WS, $*Ooms KJ
17:40
A Structural Study to Explain the Differential Repair Propensities of the Adenine and Guanine Adducts Formed by Aristolochic Acids Kathuria P, Sharma P, *Wetmore SD
17:40
Study of a Solid Solution of LiFePO4 Charbonneau M, Liang G, *Schougaard SB
17:40
Kinetic Profiling of Small Molecule Ice Recrystallization Inhibitors Abraham S, Keillor K, Afagh M, Keillor JW, $*Ben RN
17:40
Contributions of Four Lipids to Reversible Compression and Expansion of Biomimetic Models of the Polar Lipid Monolayer in the Tear Film *Patterson MJ, Haley DA, Vogel HJ, $Prenner EJ
17:40
Photochemical Reaction Dynamics of Condensed Nitrogen Dioxide-argon Systems using Resonance Enhanced Multiphoton Ionization Spectroscopy and Velocity Map Imaging Walker SWC, Crouse J, Takahashi SK, $*Loock HP
17:40
New Physical Synthesis Routes of Materials by Pressure and Photons Guan J, *Song Y
17:40
Studying the Hepatitis C Virus Replication Machinery by Single-molecule Fluorescence Methods Gidi Y, Kulkarni A, Gotte M, *Cosa G
17:40
The Development of a Class of Cyclopropenimine Based Proton Sponges: Applications in Catalysis Stoyanov P, $*Dudding T
17:40
Molecular Dynamic Simulation of Polyethylene Crystallization *Shamloo A, Rodrigue D, Soldera A
17:40
Generation of Elliptically Polarized Half-cycle Terahertz Pulses Generated by 6H-SiC Large Aperture Photoconductive Antenna $*Ropagnol X, Reid M, Ozaki T, Gauthier MA
17:40
On the Dissociation of Four "Simple" Substituted Benzene Radical Cations West B, Sit A, Bodi A, Hemberger P, *Mayer PM
17:40
Modelling the Effects of the Active Site Conformation on the Reaction Catalyzed by MutY Lenz SAP, $*Wetmore SD
17:40
Studying the Effects of Knocking Out Bone Sialoprotein in Mice by Raman Spectroscopy Wallace GQ, Marinovich RM, Soenjaya Y, Goldberg HA, $*Lagugné-Labarthet F
17:40
A Theoretical Study of Uranyl(V) Polypyrrolic Macrocycles *Zhang XB, $Schreckenbach G, Arnold P, Zegke M, Love J
17:40
Solid-state NMR and Computational Investigations of Non-covalent Tetrel Bonds Southern SA, $*Bryce DL
17:40
Impact of End-functionalization and Regiospecific Defects on PVDF *Anousheh N, $Soldera A
17:40
Solid State NMR Study of the Dynamics of Guest Molecules in the a-Magnesium Formate Metal-organic Framework Lu Y, Gul-E-Noor F, Wang WD, Lucier BEG, Zhang Y, $*Huang Y
17:40
A New Low-rank Tensor Factorization for O(r4) Quantum Chemistry Hoy EP, $Mazziotti DA
17:40
Electronic Structure and Dynamics of the Photoexcited Iodide-uracil Complex: A Computational Investigation Mak CC, Peslherbe GH
17:40
Structure and Adsorption Properties of Cross-linked Cellulose-epichlorohydrin Polymers in Aqueous Solution $Udoetok IA, Dimmick RM, *Wilson LD, Headley JV
17:40
Active Space Selection for the anti-Hermitian Contracted Schrödinger Equation: How Good is "Good Enough?" Sand AM, $Mazziotti DA
17:40
Endo- and Egzohedral Complexes of Model Hydrogen-bonded Dimer and Single Walled Carbon Nanotube: Energetic and Topological Analysis Roztoczynska A, Kozlowska J, Lipkowski P, Bartkowiak W
17:40
Toward in situ Studies of Antimicrobial Peptide Interactions with Lipids West J, Moran-Mirabal J, Hitchcock A
17:40
Towards Solving Zeolite Crystal Structures from Solid State NMR Data using Combinatorial Tiling and Graph Theory Eastman B, $*Brouwer DH
17:40
Thermoplasmonic Nanoparticle Films *O'Neill D, Jean-Ruel H, Albert J, $Ianoul A
17:40
Satisfying Fermionic Statistics in the Modeling of Open Time-dependent Quantum Systems with One-electron Reduced Density Matrices Head-Marsden K, $Mazziotti DA
17:40
Photoinitiated Excited State Dynamics of Cyclopropenylidene and Chlorocyclopropenylidene MacDonell RJ, Schuurman MS
17:40
Machine Learning Classifiers that Can Identify High Preforming Metal Organic Frameworks for CO2 Capture and CH4 Purification Zein Aghaji M, Fernandez M, Boyd PG, Daff D, *Woo TK
17:40
Adsorption and Diffusion of Pyridine on Pt(111) Kolsbjerg EL
17:40
Investigation of Poly(aniline) Materials and their Adsorption Properties with Methylene Blue $Mohamed MH, Dolatkhah A, Aboumourad T, *Wilson LD
17:40
Computational Prediction of Cysteine pKa's Awoonor-Williams EE, $Rowley C
17:40
Structures and Unimolecular Chemistries of b-methylaminoalanine (BMAA) Complexes with Metal Cations Linford BD, $*Fridgen TD
17:40
Synthesis and Properties of Multi-headed and Multi-tailed Surfactants Based on Tripentaerythritol Paul NK, Mercer T, Al-Mughaid H, *Marangoni DG, McAlduff MJ, Singh K, Grindley TBG
17:40
Electrochemical Properties of Redox Ionic Liquids Based on Ferrocenylsulfonyl(trifluoromethylsulfonyl)imide as Electro-active Electrolyte Supercapacitors Xie HJ, Gélinas B, $*Rochefort D
17:40
The Effect of Spatial Connement on the Noblegas HArF Molecule: Structure and Electric Properties Kozlowska J, Bartkowiak W
17:40
Dehalogenation of vic-Dibromides Utilizing Sexithiophene as Visible Light Organophotocatalyst McTiernan CD, Pitre SP, $*Scaiano JC
17:40
Electrostatic Potential Fitted Atomic Charges of Periodic Systems with Net Charges and Development of a Database of Charged Metal-organic Frameworks *Lo J-W, Boyd P, Demone C, Campañá C, $Woo TK
17:40
Adynamic Bone Disease Decreases Bone Toughness by Ageing Bone Mineral and Matrix, as Identified with Raman Spectroscopy *Ng AH, Omelon S, Variola F, Allo B, Willett TL, Alman BA, $Grypnas MD
17:40
Locating the Binding Sites in Millions of Metal Organic Frameworks: An Automated Binding Site Location Algorithm Burns TD, $Daff TD, *Woo TK
17:40
Is Halogen Bonding Important in the Formation of Cl2, Br2 and BrCl Clathrate Hydrates and Why Does Br2 Form a Unique Clathrate Structure? - Insights from Molecular Simulation $Dureckova H, *Woo TK, Alavi S
Wednesday AM
PT4
108
Advances in Biological Imaging and Spectroscopy - joint with BM
Organizer(s) - G Cosa, L Johnston, C Yip
Chair(s) - Chris Yip
08:20
A Real-time Fluorescence-based Assay for Probing the Molecular Mechanism of Ribonuclease H Inhibition Associated with HIV-1 Reverse Transcriptase Liu H-W, Ngure M, Menni M, $Götte M, *Cosa G
08:40
Visualizing Chemical Interaction Dynamics of Confined DNA Molecules Henkin G, Berard D, Michaud F, $Leslie S
09:00
Green is the New Orange: Insight into mOrange Fluorescent Protein Photostability Pearson DD, Ludwar A, $*Heyne B
09:20
Optogenetic Activation with a Photocleavable Protein $*Campbell RE
10:00
 
Coffee Break
Keith Laidler Award Lecture
10:20
Visualizing Chemistry at the Single Molecule/Particle Level $*Cosa G
Surface sensitive imaging for characterizing phase-separated monolayer films in biologically relevant systems, Pauge, M
11:40
Polling the Molecular World: Exploring Disorder and Aggregation of Proteins with a Single-molecule Fluorescence Spectroscopy Toolbox $*Gradinaru CC
12:20
 
End of Session
PT8
106
Computational Chemistry: Methods and Applications
Organizer(s) - N Mosey, C Rowley
Chair(s) - Alberto Otero de la Roza, Peter Boyd
Dedicated to Professor Tom Ziegler (1945-2015)
08:00
A Combined Natural Orbital and Density Functional for the Treatment of Static and Dynamic Correlation $*Hollett J W
08:20
Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Benchmark of Electron Correlated and Multi-reference Methods Momeni M, $*Brown A
08:40
Dispersion-correcting Potentials for Improved Density Functional Theory Prediction of Binding Energies and Bond Dissociation Enthalpies van Santen JA, $*DiLabio GA
09:00
DFT Study of Anisole Derivatives on Pt(111): Toward Lignin Decomposition? Réocreux R, Minh H, Michel C, Sautet P
09:20
Quantum Dynamics of Confined Molecules $*Roy PN
10:00
 
Coffee Break
10:20
New Structures and Potential Metallization of Diborane at Near-megabar Pressure Torabi A, Murli C, Song Y, $*Staroverov V
10:40
How 3D-QSAR Aids in the Search for Ice Recrystallization Inhibitors for Cryopreservation of Blood De Luna P, Fernandez M, Briard J, Ben RN, $*Woo TK
11:00
Crystal Structure Prediction of Nano-porous Materials from Graph Theory Boyd PG, *Woo TK
11:20
A Predictive Atomic-level Model for Friction Coefficients Jahangiri S, $*Mosey NJ
11:40
The Effect of the Substitution of Oxygen for CH2 on the Singlet-Triplet Energy Differences (DEST) in Trimethylenemethane [ Oxyallyl, meta-Benzoquinodimethane [ meta-Benzoquinone and 1,2,4,5-Tetramethylenebenzene [ 1,2,4,5-Tetraoxatetramethylenebenzene Wang X-B, Hrovat DA, *Borden WT
12:20
 
End of Session
PT9
207
General Physical/Theoretical/Computational Session
Organizer(s) - D Bryce, N Goto
Chair(s) - David Bryce
08:00
Liquid Water and Pt(111) within the GW Approximation $*Tamblyn I
08:20
Calculation of Isotropic Exchange Coupling Constants with Density Functional Theory Mansikkamäki A, Kukkonen E, Tuononen HM
08:40
Theoretical Studies of Diselenolene Complexes Bushnell EA C, $*Boyd RJ
09:00
Computational Study of the Deamination Reactions of Nucleic Bases in DNA $*Almatarneh MH, Poirier RA, Alrawashdeh AI, Uddin KM
09:20
Quantum Properties of Confined Systems Yim S, $Roy P-N
09:40
Nuclear Spin Conversion of H2O in Rare Gas Matrices Turgeon PA, Vermette J, $*Ayotte P, Alexandrowicz G, Michaut X
10:00
 
Coffee Break
10:20
Electrochemical and Transport Properties of Ions in a Mixture of Electroactive Ionic Liquid and Carbonates with a Lithium Salt for Lithium-ion Batteries Gélinas B, Natali M, Li L, $*Rochefort D
10:40
A Computational Study of Cyclic Alkynes and the Search for Selectivity in the Cycloadditions of Substituted Cyclohexynes Driscoll SP, Boyd RJ, $*Burnell DJ
11:00
Vibrational Spectra and DFT Calculations of the Molecular Structure of Dimethylzinc and Dimethylcadmium Complexes with Bidentate Nitrogen Bases Butler IS, Gilson DFR, Newbury ML
11:20
Limiting Conductivity of Borate and Ion-pair Formation Constants of Alkali Metal Borates under Nuclear Reactor Coolant Conditions by AC Conductivity Methods Ferguson J, Arcis H, Zimmerman GH, $Tremaine PR
11:40
Harnessing H-bonds to Engineer Molecular Glasses: Infrared Spectroscopy Insights Laventure A, De Grandpré G, Soldera A, Lebel O, Pellerin C
12:00
Progress towards the Rigorous Study of Proton-coupled Electron Transfer Reactions via the Mixed Quantum-Classical Liouville Approach Shakib FA, *Hanna G
12:20
 
End of Session
Wednesday PM
PT4
108
Advances in Biological Imaging and Spectroscopy - joint with BM
Organizer(s) - G Cosa, L Johnston, C Yip
Chair(s) - Gonzalo Cosa
14:00
AFM Measurement of the Time-dependent Mechanical Response of Bacterial Cells to Antimicrobial Peptides Parg R, Lu S, $*Dutcher JR
14:40
Optical Characterization of Cellular Responses to Mechanical Insults Pelling AE
15:00
Probing Arsenic Trioxide Treated Leukemia Cell Elasticities Using Atomic Force Microscopy Fortier H, Zou S, Variola F
15:20
 
Coffee Break
15:40
FTIR Spectrochemical Imaging of Biological Samples at, and beyond, the Diffraction Limit $*Gough KM
16:20
Change in the Microenvironment of Breast Cancer Studied by FTIR Microspectroscopy Kumar S, $Ellis T, Liu X, Borondics F, Goormaghtigh E
16:40
Quantification of Cellulose Nanocrystal (CNC) Dispersion using Fluorescence and Light Scattering Microscopy and Spectroscopy *Jakubek ZJ, Leng T, Du R, $McDermott M, Johnston LJ
17:00
 
End of Session
PT8
106
Computational Chemistry: Methods and Applications
Organizer(s) - N Mosey, C Rowley
Chair(s) - Erin Johnson, Radu Iftimie
Dedicated to Professor Tom Ziegler (1945-2015)
14:00
Direct Calculation of Two-electron Reduced Density Matrices for Strongly Correlated Quantum Systems Mazziotti DA
14:40
Average Local Electron Energy and its Applications $*Staroverov VN, Ryabinkin IG, Kohut SV, Cuevas-Saavedra R, Polgar AM, Wang Z
15:20
 
Coffee Break
15:40
Elucidating the Role of Counter-ions in Asymmetric Ion Pairing Catalysis $*Davis RL
16:00
Polymorph Ranking Using XDM-corrected DFT Whittleton SR, Otero-de-la-Roza A, $*Johnson ER
16:20
The Role of Delocalization Error in Non-covalent Interactions from Dispersion-corrected Density-functional Theory Otero-de-la-Roza A, Johnson E
16:40
Core-shell Metallocarbons: Property Alteration and Structure Control $*Naumkin FY, Irving BJ, Ramachandran CN
17:00
 
End of Session
PT9
207
General Physical/Theoretical/Computational Session
Organizer(s) - D Bryce, N Goto
Chair(s) - Natalie Goto
14:00
Thermodynamic Investigation of Partitioning of some Drugs into Cationic, Anionic and Non-ionic Micellar Media Das Gupta M, $*Kishore N
14:20
Organization of the Chains Inside Dicationic Surfactant and Ionic Liquid Micelles O'Toole Z, Greencorn D, Singh K, McAlduff M, $*Marangoni DG
14:40
Tribological Properties of Two-dimensional Hydrogen-bonded Materials via Molecular Dynamics Whyte SA, $*Mosey NJ
15:00
Fractionation of Carboxylate Anions from Aqueous Solution Using Chitosan Cross-linked Sorbent Materials $Mohamed MH, Udoetok IA, Poon L, *Wilson LD, Headley JV
15:20
 
Coffee Break
15:40
Encapsulation of Atomic Hydrogen in Metal Cluster Cages and their Assemblies: Towards Hydrogen-filled Nanofoams $*Naumkin FY, Wales DJ
16:00
Entanglement Complexity in Adsorbed Polymer Islands under Geometrical Confinement Richer M, Harrison J, $Arteca GA
16:20
Whispering Gallery Modes in Optically Trapped Aerosol Particles $*Preston TC
16:40
 
End of Session