Program

Scheduled Abstracts by Division
Physical, Theoretical and Computational Chemistry
Monday AM
PT1
203A
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Methods
Organizer(s) - Robert Schurko, Simon Sharpe
Chair(s) - Simon Sharpe
08:00
Disorder and Flexibility: Are MOFs More Like Proteins than Catalysts? $*Reimer J
08:40
Multinuclear Solid-state NMR Investigation of the Mechanochemical Synthesis of a Zeolitic Imidazolate Framework O'Keefe CA, Gemus J, Mottillo C, Friscic T, $*Schurko RW
09:00
Unraveling the Adsorption Behaviour of Gas Molecules in Metal-organic Frameworks by Solid-state NMR Spectroscopy $*Huang Y, Lucier BG, Zhang Y, Chen S, Desveaux B, Wu B, Lu Y
09:20
NMR Crystallography of Monovalent Cation Exchanged Silicon-rich Zeolites $*Sklenak S, Dedecek J
09:40
Combining Ex Situ 23Na Solid-state NMR and DFT to Study Cathode Materials for Sodium Ion Batteries Smiley DL, Carlier D, $*Goward G
10:00
 
Coffee Break
10:20
Enhancing the Sensitivity of Solid-state NMR Experiments on Unreceptive Nuclei with Proton Detection and Fast MAS Venkatesh A, Hanrahan MP, Ryan M, *Rossini AJ
10:40
Effect of Electron Configuration on Unpaired Spin Distribution in Metal Acetylacetonate Complexes: A Theoretical and Experimental NMR Study Levin K, $Kroeker S
11:00
Indirect Nuclear Spin-spin Coupling Between Quadrupolar Nuclei: An Intriguing Probe of Dynamics, Symmetry, and Bond Order in the Solid State Wong YTA, $*Bryce DL
11:20
 
End of Session
PT2
201F
Electron Localization and Delocalization: Theory, Measures, and Applications in Chemistry
Organizer(s) - Cherif F Matta
Chair(s) - Paul Popelier, Cherif F Matta
08:00
Domain Averaged Pairing Kohout M
08:40
The Chemistry and Physics of Electron Transfer: Electron Localization and Delocalization in the Single-particle Picture $*Bevan KH
09:00
Model Systems for Delocalisation Errors in Density-functional Theory $*Johnson ER, Dale SG, Otero-de-la-Roza A
09:40
Efficient Solid-state QTAIM Delocalization Indices in the Critic2 Program *Otero de la Roza A, Johnson E, Luaña Cabal V, Martín Pendás A
10:00
 
Coffee Break
10:20
Topological Energy Partitioning: How to Quantify and Interpret Delocalisation, Exchange and Electron Correlation $*Popelier PLA, Vincent MA, da Silva AF, McDonagh J
11:00
Positive Muon as a Probe of Electron Localization: From Hydrothermal Conditions to Nanostructures $*Ghandi K
11:20
 
End of Session
PT3
203C
Interactions of Charged Species in Droplets and Bulk
Organizer(s) - Styliani Consta
Chair(s) - Styliani Consta
08:00
The Birth of Salt Crystals: Insights from Molecular Dynamics Simulations $*Patey GN, Lanaro G
08:40
Modeling, Coarse-graining and Self-assembly of Inverse Patchy Colloids *Likos CN, Kahl G, $Bianchi E
09:20
Water Patterning in Aqueous Ionic Droplets: A Computational Investigation of its OH Stretch Signature in Vibrational Spectra of Sulfate-water Clusters Wang X, $*Peslherbe GH
09:40
Diffusion in Quasi-one Dimensional Channels: A Small System Isobaric-isothermal (n, p, T) Transition State Theory for Hopping Times $Ahmadi S, *Bowles RK
10:00
 
Coffee Break
10:20
Coarse-grained Modeling of Polymer Electrolyte Membranes for Fuel Cells *Molinero V, Lu J, Miller C, Jacobson L, Perez Sirkin Y, Scherlis D
11:00
Stability of a Transient Protein Complex in an Aqueous Droplet with Variable pH *Oh MI, $Consta S
11:20
 
End of Session
PT8
203D
Quantum Coherence and Dynamics in Biological Processes
Organizer(s) - Paul Brumer
Chair(s) - Paul Brumer
08:00
Quantum Coherence in Light-harvesting Energy Transfer and Sunlight Excitation Cao J
08:40
Vibrationally Enhanced Ultrafast Excitation Energy Transfer with Competing Channels Mancal T
09:20
Investigating the Origin of Coherent Dynamics in Photosynthetic Bacterial Reaction Centers Policht VR, Niedringhaus A, $Ogilvie JP
09:40
Localized Operator Partitioning Method for Electronic Energy Transfer Nagesh J, $Brumer P, Izmaylov AF, Ryabinkin IG
10:00
 
Coffee Break
10:20
Is Vibrational Coherence Required for Optimizing Photoisomerization Quantum Yields ? $*Olivucci M, Frutos LM
11:00
Classical Beats: A Classical Framework for Multidimensional Spectroscopy *Reppert M, Kruger M, $Brumer P
11:20
 
End of Session
Monday PM
PT1
203A
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Methods
Organizer(s) - Robert Schurko, Simon Sharpe
Chair(s) - Robert Schurko
13:40
 
John C. Polanyi Award Lecture
13:40
The Relationship of Glass Structure to Its Optical Performance Zwanziger JW
14:20
Multinuclear NMR Study of Molybdenum Incorporation in Aluminoborophosphate Glasses $Kroeker S, Krishnamurthy A
14:40
Quantifying Disproportionation in Pharmaceutical Formulations with 35Cl Solid-state NMR Hirsh DA, Su Y, Nie H, Stueber D, $*Schurko RW
15:00
Phosphorus and Nitrogen Centers in Doped Graphene and CNTs Analyzed through Solid-state NMR MacIntosh AR, Jiang G, Zamani P, Song Z, Chen Z, Sun AX, $Goward GR
15:20
Intramolecular Hydrogen Bonding and Isotope Effects on Magnetic Shielding in Solids: Is There a Relationship Between Hydrogen-bond Strength and Deuterium Isotope Shifts? Ha M, $*Wasylishen RE, Bernard GM, Wu Q, Michaelis VK, Terskikh V
15:40
 
Coffee Break
16:00
Membrane-assisted Dynamic Protein-protein Interactions Probed by NMR $*Ramamoorthy A
16:40
The Interaction of Antimicrobial Peptides with Intact Bacteria from a 2H Solid-state NMR Perspective $*Marcotte I, Laadhari M, Arnold AA, Separovic F
17:20
NMR Studies of Elastic Biomaterials Formed by Elastin-like Polypeptides $*Sharpe S, Reichheld SE, Muiznieks LD, Chao T-Y, Liu C
17:40
Structure and Dynamics of Extracellular Loops in Human Aquaporin-1 Wang S, Ing C, Emami S, Jiang Y, Liang H, Pomès R, Brown LS, *Ladizhansky V
18:00
 
End of Session
PT2
201F
Electron Localization and Delocalization: Theory, Measures, and Applications in Chemistry
Organizer(s) - Cherif F Matta
Chair(s) - Markus Reiher, Miroslav Kohout
13:40
The Physical Basis for the Transferability of Functional Groups $*Ayers PW, Fias S, Heidar-Zadeh F, Geerlings P
14:20
Electron Localization/Delocalization Matrices (LDMs) and the Electron-density-weighted Connectivity Matrices of a Large Molecule from Fragments: The Challenging Case of a Finite Graphene Nanoribbon *Massa L, Timm M, Huang L, $Matta CF
14:40
Localization-delocalization Matrices (LDM): A Source for Electron Density Based Descriptors for Use in Physical and Biological Modeling $*Cook RL, Matta CF
15:20
Spectroscopic Effects of Electron Delocalization on Iron Nytrosyl {FeNO}7 (S=3/2) Complexes Rodriguez JH
15:40
 
Coffee Break
16:00
New Smart Reagents in Chemistry Oriented Electric Fields Shaik S
16:40
Spin Density Delocalization in Metal Complexes $*Cortés-Guzmán F, Ramírez-Palma D, García-Ramos JC, Ramíez-Palma L, González-Arzaluz L
17:20
Disentangling the Contribution of the Covalent Component of Hydrogen Bonding to the Properties of Liquid Water Shi Y, $*Khaliullin RZ
17:40
 
End of Session
PT6
203C
Statistical Mechanics of Soft Matter
Organizer(s) - Jeremy Schofield
Chair(s) - Jeremy Schofield
13:40
Regulation of Membrane Protein Integration and Expression Miller TF
14:20
Statistical Mechanics of Small-molecule Drug Design $*Chodera JD
15:00
Thermodynamics of Coarse-grained Models $*Noid WG
15:40
 
Coffee Break
16:00
Design Principles of Molecular Motors: Efficiently Burning Energy to Achieve Directed Motion Brown AI, $*Sivak DA
16:40
Rare Fluctuations and Response of Materials Driven out of Equilibrium $*Limmer DT
17:20
Collective Dynamics of Self-propelled Janus Motor Huang M-J, Schofield J, Kapral R
17:40
 
End of Session
PT8
203D
Quantum Coherence and Dynamics in Biological Processes
Organizer(s) - Paul Brumer
Chair(s) - Jianshu Cao
13:40
Quantum Coherent Dynamics of Incoherent Light-induced Photoreactions: From Model Systems to cis-trans Photoisomerization of Retinal *Tscherbul TV
14:20
Chirality and the Electrons' Spin: Their Role in Biology $Naaman R
15:00
Avian Magnetoreception: A Quantum Compass Needle Hore PJ
15:40
 
Coffee Break
16:00
Nonadiabatic Dynamics of Photoinduced Proton-coupled Electron Transfer in Solution and Photoreceptor Proteins Hammes-Schiffer S
16:40
On the Role of Electronic Coherences in Biological Electron Transfers $*de la Lande A, Mangaud E, Cailliez F, Firmino T, Desouter-Lecomte M, Meier C, Narth C
17:20
Interfering Resonances in the Coherent Control of Radiationless Processes Lavigne C, $Brumer P
17:40
 
End of Session
PTP
Hall C
Poster Session
From 17:40 until 19:30
17:40
Acidic Group-induced Nitration Mechanism of Trimethanolethane with Nitronium Nie Z-B, Wang K, Song L-P, Liu N, Chen J-G, Liu Z-W, *Liu Z-T
17:40
Plasmonic Tungsten Oxide Nanowires for Visible-light-enhanced Chemical Reactions $*Xue C, Lou Z
17:40
A Two-point Complete Basis Set Limit Method for Accurate Computation of Molecular Energies $Shiao S-F, Huang Y-J, *Chang J-L
17:40
Tunneling to Hopping Crossover in Thermopower of the DNA Molecular Junctions Korol R, Kilgour M, $*Segal D
17:40
Systematic Studies of Electronic Structures and MCD Spectra of Synthetic Oxochlorins, Dioxobacteriochlorins, and Dioxoisobacteriochlorins $Nevonen D, Kaesmann E, Li R, Bruckner C, *Nemykin V
17:40
Theoretical Study on Adsorption and Decomposition of Methanol on Ru-Pt Decorated Boron-doped Graphene Surface $*Damte J, Lyu S-L, Jiang J-C
17:40
Computing the Properties of Large Molecules from Atoms-in-Molecules (AIM) Densities Awad I, Warburton P, Poirier R
17:40
Understanding Skin Impermeability: Structure Characterization and Permeability Measurements Lafleur M, Paz Ramos A
17:40
Determination of an Efficient Method for Computation of the Thermal Corrections to Free Energy Calculations of Polymorphs Beeler CM, LeBlanc LM, $Johnson ER
17:40
The Determination of Stable Chromium(III) Chloride Water Complexes Beeler CM, $Pye C
17:40
Dispersion-corrected DFT for Charge-transfer Complexation Equilibria Hills F, $*Johnson ER
17:40
Disordered Fluorographene as a Biomimetic Light Harvester Rajabi S, Slama V, $Mancal T
17:40
Gypsy Moth Pheromone-binding Protein: Key Residues in Pheromone Discrimination Terrado M, $*Plettner E
17:40
Real-time, Quantitative In Vivo Magnetic Resonance Spectroscopy of PEGylated Biomacromolecules Hasabnis A, Alvares R, Downes D, Zeng H, Elumalai M, Long J, $*Prosser S, Macdonald P
17:40
Limited Molybdenum Solubility in Borosilicate Glasses? Magnesium to the Rescue Krishnamurthy A, $Kroeker S
17:40
Charge Transfer in Discrete Dielectric Medium: Molecular Dynamics Simulations for Spherical Ions in Aqueous Solution Louwerse M, Spooner J, Wiebe B, $*Weinberg N
17:40
Characterization of Free Radicals in Clathrate Hydrates of Furan, 2,3-Dihydrofuran, and 2,5-Dihydrofuran by Muon Spin Spectroscopy Mozafari M, Brodovitch JC, Chandrasena L, $Percival PW
17:40
NEXAFS Spectroscopy of Liquid Alkanes Shokatian S, $*Urquhart SG, Wang J
17:40
Multi-scale Computational Investigations on the Reactions of HNO with C-terminal Cysteines Nikoo S, *Gauld GW
17:40
Solid-state 17O NMR Study of Oxiranes Rinald AR, $*Wu GW
17:40
The Effect of Elevated Pressure on Radical Hydrogen Abstraction *Wiebe H, Sherwood A, Spooner J, $Weinberg N
17:40
Netrin-1-regulated Distribution of UNC5B and DCC in Live Cells Revealed by TICCS Gopal AA, Rappaz B, Rouger V, Martyn IB, Dahlberg PD, Meland RJ, Beamish IV, Kennedy TE, $*Wiseman PW
17:40
Go for the Gold: Understanding N-heterocyclic Carbene Binding to Gold Surfaces Using Surface Plasmon Resonance MacLean A, Bragagnolo N, Lehnert A-S, Thomas M, Barnes J, Escobedo C, Horton JH, Crudden C, $Loock H-P
17:40
Finding the Ionization Limit for Pump-probe SFX Experiments Sarracini A, Pare-Labrosse O, Kuo A, Field R, Mueller-Werkmeister H, $Miller RJD
17:40
Target-bound/ Tailored Pharmacophore- Virtual Screening (TP-VS) Approach in Drug Discovery: A Case Study in the Treatment of HIV/Breast Cancer Co-infection Arodola OA, *Soliman MES
17:40
Advancing Path Integral Techniques for Simulations of Quantum Dissipation and Transport *Kilgour MJA, $Segal D
17:40
HF and DFT Analysis of 2-Methoxypyridylchalcogen Compounds: A Combined Experimental and Theoretical Analysis *Singh A, $Singh J
17:40
Multimodal Imaging of Vocal Fold Scarring in a Rabbit Model by Multiphoton Microscopy Kazarine A, Bouhabel S, Douillette AH, Kost K, Li-Jessen NYK, Mongeau L, $*Wiseman PW
17:40
Molecular Dynamics Calculations of High-pressure Vibrational Spectra Wilson DM, $*Weinberg N, Spooner JA
17:40
Geminal-based Coupled-cluster Ansatz Miranda-Quintana RA, Richer M, Kim TD, $*Ayers PW
17:40
Deducing Adsorbed Gas Behaviour in Ultramicroporous Metal-organic Frameworks Using Solid-state NMR Spectroscopy Desveaux BE, Lucier BEG, Terskikh VV, $*Huang Y
17:40
Structural Characterization of Vapour Deposited Organic Glasses by NEXAFS Spectroscopy Zuhaib A, $Urquhart S
17:40
Visualizing the Time-dependent Crystal Potential Using Ultrafast Electron Powder Diffraction Data and the Case of Photo-induced Phase Transitions in VO2 *René de Cotret LP, Otto MR, Émond N, Chaker M, $Siwick BJ
17:40
Effects of Oxophilicity and Surface Oxygen Containing Species on Ethanol Oxidation Reaction on Bimetallic PtM Chou TF, Huang YR, Yang CY, Liu CW, Wang KW, $*Wang JH
17:40
Long-term Sub-50 fs Phase Stabilization in a High-brightness Ultrafast Electron Diffractometer Implementing Microwave Electron Pulse Compression Otto MR, René de Cotret LP, $*Siwick BJ
17:40
Computational Study on the Catalytic Mechanism of Thiamin Diphosphate Alnakhli TH, *Gauld JW, Nikoo S, Dewolfe T
17:40
The Enolization of Dicarboxylic Acids $Muir G, Cormier A, Mahimwalla Z, *Ghandi K
17:40
Ultrafast Energy Transfer in Low-dimensional Perovskites Proppe AH, Elkins MH, Voznyy O, Pensack RD, Quan L, Kelley SO, Sargent EH, Scholes GD
17:40
In-situ Monitoring of Halogen Bond Formation by 31P Solid-state NMR Xu Y, $Bryce DL
17:40
Time Resolved Photoconductivity of an Organic Solar Cell Blend from 100 fs to 0.5 ms Harrison LF, $Kaake LG
17:40
Stable Isotopic Labeling of Glycine using 17O and its Incorporation into Ubiquitin Binyang L, *Wu G
17:40
Two-dimensional Fluorescence-detected Spectroscopy for Sub-ensemble Studies of Coherence Acosta Y, *Tiwari V, $Ogilvie JP
17:40
Calculation of Force Field London Dispersion Coefficients Using the Exchange-Dipole Model Mohebifar M, Johnson ER, *Rowley CN
17:40
A Padé Approximant-based Finite Field Method for Fast and Robust Nonlinear Optical Property Prediction Patel AHG, Mohammed AAK, Limacher PA, $Ayers PW
17:40
Small Water-soluble Poor-metal Nanocrystals for Ultraviolet Plasmonics Jankowski A, $Walker G
17:40
Towards the Synthesis of Himachalene Sesquiterpenes of Pyrrhalta vaccinii(Fall) Leaf Beetles for Pheromone Use Frampton JL, $*Magee DI
17:40
Mechanism Analysis for the Base-catalyzed Hydrolysis of Labeled a-Mannosides by KIE Measurements and QM Calculations Farren-Dai M, Speciale G, Shidmoossavee FS, Williams SJ, $*Bennet AJ
17:40
Effects of Vibrational Anharmonicity on Molecular Electronic Conduction and Thermoelectric Efficiency Friedman HM, Agarwalla BK, $Segal D
17:40
The Charmm Lipid Force Field Can Be Used with More Accurate Water Models Sajadi F, *Rowley C
17:40
Analyzing TEM-1 Conformational Dynamics and Regions of Allostery by TRESI-HDX-MS Knox R, $*Wilson DJ
17:40
Observing Conical Intersections in Photochromic Molecules via Ultrafast Electron Diffraction Krawczk K, Lu C, Murphy S, $Miller RJD
17:40
Collective Phenomena of Chemically Self-propelled Pinned Sphere-dimer Rotors Robertson B, Stark H, Kapral R
17:40
Phospholipid-based Model Membrane System for Hydrogen-deuterium Exchange Mass Spectrometry of Membrane Proteins Szymkowicz L, *Deng B, $Wilson DJ
17:40
Surprising Membrane Penetration by the Yeast a-factor Pheromone Regulates Cognate Receptor Quaternary Structure in the Cell Paprocki JD, Stoneman MR, Biener G, Yokoi K, Cruz JC, Shevade A, Hristova K, Kuchin S, $*Raicu V
17:40
Ligand Receptor Interaction Dynamics: 19F NMR Studies of G protein Coupled Receptors Orazietti AP, Ye L, Pandey A, Hasabnis A, Barth P, $*Prosser RS
17:40
Fixed-target Sample Delivery Method for Serial Crystallography at Synchrotrons and XFELs *Oghbaey S, Sarracini A, Ginn HM, Pare-Labrosse O, Kou A, Mueller-Werkmeister HM, Ernst O, $Miller RJD
17:40
Developing Biosynthetic Isotope Labelling Strategies to Probe Allosteric Mechanisms of GPCR Signalling Pandey A, Ye L, Ernst OP, $*Prosser RS
17:40
Modeling of Radiolytic Production of Oxidants Relevant to Corrosion of a Used Fuel Container in Deep Geologic Repository Environments Morco RP, Joseph JM, Hall DS, Shoesmith DW, *Wren JC
17:40
Functional Reconstitution of the Adenosine A2A Receptor in Native Lipid Membranes via Maleic Acid Co-polymers Huang SK, Lyda B, Sunahara RK, $*Prosser RS
17:40
The Structure and Properties of Serine Clusters Zhou C, Yang A, Lecours M, Walker S, Marta RA, Fillion E, McMahon T, Campbell L, $*Hopkins WS
17:40
Biologically Relevant Sulfide-, Sulfoxide- and Sulfone-aromatic Interactions in the Gas Phase and Bulk Water Orabi EA, *English AM
17:40
Laser Selective Control of Chemistry Revisited Daoud H, *Izmaylov A, $Dwayne Miller RJ
17:40
How Do Non-covalent Complexes Dissociate in Droplets? $*Sharawy M, Consta S
17:40
Electron Interactions with Bromohalides: An Electron Collision Study *Kaur J, Bais VS, Singh S, Modak P, Verma P, Antony B
17:40
Ultrafast Dynamics of Hydrogenase Active Site Models Studied with 2D-IR Spectroscopy Eckert PA, $Kubarych KJ
17:40
Evidence of Carbamate Formation in the System 2-Methylpiperidine + Carbon Dioxide by Raman Spectroscopy and X-ray Diffraction Fandiño O, Sasidharanpillai S, McGregor C, Soldatov D, Cox J, $Tremaine P
17:40
The Local Schrödinger Equation Method Combined with Molecular Sparse Grids to Solve the Electronic Schrödinger Equation $*Anderson JSM, Nakashima H, Nakatsuji H, Ayers PW
17:40
Theoretical Study of the Laplacian of the Spin Density in Metal Complexes Ramirez-Palma D, $*Cortés-Guzmán F
17:40
Probing Prostate Cancer-derived Exosomes With Surface-enhanced Raman Spectroscopy Kaufman L, $*Lagugne-Labarthet F, Dayarathna T, Leong H
17:40
Optimization of New Geminal and Coupled Cluster Wavefunctions Designed for Strong Correlation *Richer M, Miranda-Quintana RA, Kim TD, Ayers PW
17:40
Fatty Acid Analysis at High Magnetic Fields by 1H NMR Fischer MB, $*Kirby CW
17:40
The Acquisition of 2H Solid-State NMR Spectra with Frequency-swept Pulses Foster LDD, Veinberg SL, $*Schurko RW
17:40
A Computational and Kinetic Study of the retro-DielsAlder Reactions of a-furfuryl Alcohol/Maleimide Constructs as Tunable End-caps for Self-immolative Materials Taimoory SMD, Fayoumi R, Nasri S, $*Trant JF
17:40
In Search of a Reliable and Efficient Method for Evaluating Core Electron Binding Energies for Large Molecules Oakley MS, $Klobukowski M
17:40
Comparison of Tip and Substrate Metals for Gap-mode Tip-enhanced Raman Spectroscopy McRae D, Jeon K, $Lagugné-Labarthet F
17:40
Structures and Energies of M[1,1,8,8-Tetramethyl[8](2,11)Teropyrenophane]+ (M=Li, Na, K, Rb, Cs) Studied by Mass Spectrometric and Computational Methods Chen Y, Bodwell GJ, *Fridgen TD
17:40
Transition State Search and Geometry Optimization Yang XD, *Ayers PW
17:40
Reactions of Small Molecules on Cationic Rhodium Nanoclusters Carr PJJ, Lecours MJ, Devlugt I, Shepherdson E, Chow T, $*Hopkins WS
17:40
Characterizing Humulone Content in Beer Zhang Q, Walker S, Campbell JL, Innocente S, $*Hopkins WS
17:40
Structural Dynamics of Photocatalytic Water Oxidation Wentzell JS, Sung M, Morris R, Miller RJD
17:40
Multinuclear Solid-state NMR Spectroscopy of Halide Salt Cocrystals Vojvodin CS, Hirsh DA, Huskic I, Friscic T, $*Schurko RW
17:40
Computational and Experimental Analysis on Reaction Kinetics of Phenyl-1-naphthylamine Oxidation Process in Hexadecane Yang Y, $Miller R
17:40
Self-excitation of Hyperbolic Phonon Polaritons in Hexagonal Boron Nitride Gilburd L, Kim KS, Ho K, Trajanoski D, Maiti A, de Beer S, *Walker GC
17:40
Periodic Excitation of Phonon Polaritons in Boron Nitride Nanotubes Phillips CA, Gilburd L, $*Walker GC
17:40
Pro-chiral Pre-ordering around the Anchoring Moiety in Chiral Transfer Complexes *Groves MN, Dong Y, Lemay J-C, McBreen P, $Hammer B
17:40
Influence of Boron Loading on Structure in SiBA Polymers Investigated via Solid State NMR Foran G, Macphail B, Brook MA, Goward GR
17:40
Development of Broadband Two-color Two-dimensional Electronic Spectroscopy for Studies of Photosynthetic Charge Separation Sechrist R, Dziurgot J, Song Y, Policht V, $Ogilvie JP
17:40
The Catalytic Ring Opening Mechanism of Glucosamine-6-phosphate Synthase $DeWolfe TM, *Gauld JW
17:40
A Solid-state NMR Study of Hydrated Active Pharmaceutical Ingredients Veinberg N, Hirsh DA, $*Schurko RW
17:40
The Role of Conformational Dynamics in Differing Activity and Substrate Specificity amongst Isozymes of Glutathione S-Transferase Fairman A, $Wilson D
17:40
Electron Delocalization and Implications for Gain in CdSe/CdS Quantum Dots-in-rods Sonnichsen C, Kipp T, Brosseau P, $*Kambhampati P
17:40
Nano-engineered Materials Containing Poly(vinylidene Fluoride) for Vacuum Membrane Distillation (VMD): Fundamental and Application Chen Z, *Rana D, Matsuura T, Yang Y, Meng D, $Lan CQ
17:40
Preparation of Protein Samples for Time-resolved Structural Dynamics Studies Besaw JE, Ernst OP, $*Miller RJD
17:40
High-power, Femtosecond Laser Source at 1um for Ultrafast Science *Manchee CPK, $Miller RJD
17:40
Anomalous Halogen Bonding between Cl2 and Br2 Guests with Hydrogen Bonding Lone Pairs of Oxygen in Clathrate Hydrates *Dureckova H, $Woo TK, Alavi S
17:40
Nanoscale Spectroscopy and Simulations of Phospholipid Bilayers and Amyloid-beta Oligomers Alipour E, $*Walker GC
17:40
Shaped Pulse Design with Optimal Control Theory for the Acquisition of Ultra-wideline Solid-state NMR Spectra Lindquist AW, Foster LDD, $*Schurko RW
17:40
Amorphous Solid Water: a Model System to Study Elementary Heterogeneous Atmospheric (Photo)chemical Processes on Ice and their Dynamics $*Ayotte P, Marchand P, Marcotte G, Pronovost S
17:40
A Solid-state NMR Study of Fluoxetine Hydrochloride Cocrystals Peach AA, Hirsh DA, $*Schurko RW
17:40
Theoretical Study of Reactions Mediated by Ternary Cu (II) Complexes Ramírez Palma L, García Ramos JC, Ruiz Azuara L, $*Cortés Guzmán F
17:40
Phoinduced Charge Transfer Reaction Rates of P3HT-PCBM Dimers: A Theoretical Study *Rodriguez JI, $Martínez JP, Goetz AW, Trujillo-González DE, Castillo-Alvarado FL
17:40
Robust Atomic Charges from Information Theory *Heidar-Zadeh F, Verstraelen T, Bultinck P, $Ayers PW
17:40
QTAIM Derivation for 2-Component Hamiltonians and Impact on Atomic Properties $*Anderson JSM, Rodroguez JI, Ayers PW
17:40
Empirical Charge Models for Fast and Accurate Modeling of Guest-host Interactions in Aluminosilicate Zeolites Demone C, $*Woo TK
17:40
Chemical Reactivity of 2D Molybdenum Carbide Zhang T, Fortin CA, Zeng Y, Zhang X, Dong Y, $*McBreen P
17:40
Study of Photoinduced Geometrical Changes in Bisphenanthroline Copper(I) Complexes Gutiérrez-Arzaluz L, Ramirez-Palma D, Peon J, $*Cortés-Guzmán F
17:40
Identifying Vibronic Coupling and Coherence in Chlorophyll a Using Polarization-controlled Two-dimensional Electronic Spectroscopy Maret E, Song Y, Policht V, Berg B, $*Ogilvie J
17:40
Kinetic Workflow Effectively Reduces Allosteric Effects in Epitope Mapping by Time-resolved Hydrogen Deuterium Exchange Mass Spectrometry Deng B, Zhu S, Macklin AM, Xu J, Lento C, $*Wilson DJ
17:40
Nonlinear Behavior in the Bromate - 3,5-Diaminobenzoic Acid Reaction Tang A, *Wang J
17:40
Preservation of Bulk Hydration Dynamics in Concentrated Aqueous Polyethylene Glycol Solutions Studied by Two-dimensional Infrared Spectroscopy Daley KR, $*Kubarych KJ
17:40
Optical Properties of Arrays of Plasmonic Nanoarrowheads: An Alternative to Nanoprisms Wallace GQ, Foy HC, $*Lagugné-Labarthet F
17:40
Using Molecular Dynamics Simulations to Understand the Mutagenicity of Hydantoin DNA Lesions Hussain HB, $Wetmore SD
17:40
Nonlinear Dynamics During the Electro-oxidation of Hydroxymethanesulfinate on Platinum and Gold Electrodes Bell JG, $*Wang J
17:40
31P MAS NMR Spectroscopy Study of Gold-phosphine Complexes Ha M, Hughton B, Bernard GM, $*Michaelis VK
17:40
Magnetic Studies of Magnetotactic Bacteria with X-ray Magnetic Circular Dichroism and Optical Microscopy Le Nagard L, $Hitchcock AP, Fradin C, Zhu X
17:40
Tunability of Hyperbolic Phonon Polaritons in Hexagonal Boron Nitride for Photonic-electronic Device Applications Kim KS, Trajanoski D, Ho K, Gilburd L, Maiti A, de Beer S, $*Walker GC
17:40
Quantitative Raman and Ab Initio Investigation of Uranyl Sulfate Complexation and Liquid-liquid Phase Separation Under Hydrothermal Conditions Alcorn C, Cox J, Applegarth L, $Tremaine P
17:40
Performance of Metal Organic Frameworks for Landfill Gas Separation by Simulations Collins SP, $*Woo TK
17:40
High Capacity Silicon Electrodes from a Multi-nuclear-solid-state-NMR Standpoint Freytag AI, Pauric AD, Harris KJ, $Goward GR
17:40
Two-dimensional Electronic Stark Spectroscopy Berg B, Loukianov A, Niedringhaus A, Pan J, Senlik SS, $*Ogilvie JP
17:40
Development of pH- and Thermo-sensitive Nanoparticles Using Metal-enhanced Fluorescence and FRET Fontaine N, Asselin J, Bouchard M, *Boudreau D
17:40
Effects of Nucleophile and Nucleobase Activation on the Deglycosylation of RNA Nucleosides Felske LR, Lenz SP, $*Wetmore SD
17:40
The Structures and Properties of Proton-bound Dimer of Phenylalanine with Serine Fu W, Tran VYW, Huang D, Campbell L, $*Hopkins WS
17:40
Advancing Kinase Drug Discovery: Computational Prediction of Cysteine pKa in Protein Kinases Awoonor-Williams E, $Rowley CN
17:40
Dynamics of Rhenium Diimine Carbonyl Complexes Using Ultrafast Multidimensional Spectroscopy Michocki LB, $*Kubarych KJ
17:40
Interfacial Hydration in Micelles and Spanning Water Network in Proteins Roy VP, $*Kubarych KJ
17:40
Cyclopeptide Structure Characterization by NMR and Molecular Dynamics Simulations Sánchez-Díaz G, *Pérez CS
17:40
Coupling Ultrafast ESI with Trapped Ion Spectroscopy Lecours MJ, Marta RA, Steinmetz V, Liuni P, Wilson D, McMahon TB, Fillion E, $*Hopkins WS
17:40
Two Surface States Explain the Spectral Dynamics of the Surface Fluorescence in Ultrasmall CdSe Quantum Dots Palato S, Seiler H, McGovern L, Mack T, Jethi L, $*Kambhampati P
17:40
Theoretical Study of Copper Catalyzed Coupling Reaction between Vinyl Iodides and Carbamates Ladouceur F, $*Daoust B
17:40
Development and Validation of a Structure-based Computational Method for the Prediction of Post-translational Modification Enzyme Specificity Gagnon O, $*Chica RA
17:40
Towards Systematic (High Throughput) Quantum Chemical Studies of Microbial and Animal Photoresponsive Proteins $*Olivucci M
17:40
Computational Study of the Criegee Intermediate through Ozonolysis Reaction $*Almatarneh MH, Elayan IA, Ahmad Z
17:40
Experimental and Computational Studies of Paramagnetic Compounds Dai YD, $Wu GW
17:40
17O and 59Co Quadrupole Central Transition NMR Studies in Solution Shen JS, *Wu GW
17:40
Topologically Correct Formalism for On-the-fly Non-adiabatic Quantum Dynamics *Joubert-Doriol L, Sivasubramanium J, Ryabinkin IG, $Izmaylov AF
Tuesday AM
PT1
203A
Advances in Solid State NMR: Inorganic Materials, Biological Solids and Theoretical Methods
Organizer(s) - Robert Schurko, Simon Sharpe
Chair(s) - Simon Sharpe, Robert Schurko
08:00
207Pb Solid-state NMR Studies of Lead Tetrel Bonds Southern SA, Errulat D, Frost JM, $*Bryce DL
08:20
Studies of Surfaces of Energy Related Materials by Dynamic Nuclear Polarization Solid-state NMR Perras FA, Kobayashi T, $*Pruski M
09:00
Solid-state NMR Spectroscopy of Nanoporous Materials $*Michaelis VK, Hughton B, Ha M
09:20
Multinuclear Solid-state NMR for the Structural Characterization of Mixed-linker Frameworks Gemus JE, O'Keefe CA, Friscic T, $Schurko RW
09:40
NMR Crystallography of Zeolites How Far Can We Go without Diffraction Data? $*Brouwer DH
10:00
 
Coffee Break
10:20
Hydrogen Bonding Energy, Molecular Motion, and Solid-state 17O NMR $*Wu G
10:40
Making the Pieces Add Up: Progress in Fragment-based NMR Chemical Shift Prediction for Molecular Crystals $*Beran G
11:20
 
End of Session
PT2
201F
Electron Localization and Delocalization: Theory, Measures, and Applications in Chemistry
Organizer(s) - Cherif F Matta
Chair(s) - Khash Ghandi, Fernando Cortés-Guzmán
08:00
Deciphering Multi-center Bonding in Difficult Cases in Chemistry $*Boldyrev AI
08:40
A Unified Diabatic Theory for General Adiabatic and Non-adiabatic Chemical Processes Reimers JR, McKemmish LK, McKenzie RH, Hush NS
09:20
The Molecules in Metals Eberhart ME
10:00
 
Coffee Break
10:20
Orbital Entanglement Measures for Localized and Delocalized Orbitals Reiher M
11:00
New Insights into Molecular Interactions Using Concepts of Quantum Information Theory *Tecmer P
11:40
Electrophilicity: A Grand-canonical View *Miranda-Quintana RA, $Ayers PW
12:00
 
End of Session
PT9
201B
Quantum Dynamical Phenomena in Chemistry
Organizer(s) - Artur Izmaylov, Dvira Segal
Chair(s) - Artur Izmaylov
08:00
Potential Energy Surfaces and Berry Phases beyond the Born-Oppenheimer Approximation: A Fresh Look at Coupled Electron-nuclear Dynamics Gross EKU
08:40
Electron and Nuclear Dynamics Near Surfaces $*Subotnik J
09:20
Insights from Mixed Quantum-classical Simulations of Vibrational Energy Transport in a Model Polypeptide: Surface-hopping vs. Mean-field Dynamics $*Hanna G, Freedman H
10:00
 
Coffee Break
10:20
Path Integral Methods for Nonadiabatic Dynamics: Quantum Transitions from Classical Trajectories $*Ananth N
11:00
Spectroscopic Signatures of Nonadiabatic Molecular Dynamics $*Schuurman MS, Neville SP, MacDonell RJ
11:40
Chemical Control of Nonadiabatic Dynamics: Cyano-substituted Butadiene $*MacDonell RJ, Schuurman MS
12:00
 
End of Session
PT10
203D
Electronic Structure Theory
Organizer(s) - Paul Ayers, Marcel Nooijen, Viktor Staroverov
Chair(s) - Paul W Ayers
08:00
One-particle Many-body Green's Function Theory: Algebraic Recursive Definitions, Linked-diagram Theorem, Irreducible-diagram Theorem, and General-order Algorithms $*Hirata S, Doran AE, Knowles PJ, Ortiz JV
08:40
Regional DMET---Efficient and Accurate Single-fragment Embedding of Wave Functions in Kohn-Sham DFT $*Knizia G
09:00
Rigorous Quantum Embedding Using Green's Functions $Zgid D
09:40
Time-dependent Multi-reference Perturbation Theory with Density Matrix Renormalization Group for Large Active-space Problems *Sokolov AY, $Chan GK-L
10:00
 
Coffee Break
10:20
Excited State Variational Principles and Self-relaxing Linear Response Zhao L, $*Neuscamman E
11:00
Model Wavefunctions for Variational Treatment of Strongly-correlated Systems $*Johnson PA
11:20
Strongly Orthogonal Geminals and the Multiple Bond Dissociation Problem $*Szabados Á, Margócsy Á, Földvári D
12:00
 
End of Session
Tuesday PM
PT4
203A
Nanoengineered Materials: Fundamentals and Applications
Organizer(s) - Al Amin Dhirani
Chair(s) - Al Amin Dhirani
13:40
Interfacial Engineering of Ru-RuO2/TiO2 Heteronanostructures Toward Efficient Photocatalytic Water Splitting $*Xue C, Gu Q
14:00
Shaping Up at the Nanoscale: Tuning Plasmonic Activation of Singlet Oxygen Macia N, $*Heyne B
14:20
Giant Photon Gain in Large-scale Quantum Circuit-QED Systems Agarwalla BK, Kulkarni M, Mukamel S, $Segal D
14:40
Ratcheting of Photo-generated Carriers in an Organic Bulk-heterojunction Kedem O, Lau B, *Weiss EA
15:00
Controlling Charge Transport across 2-15 nm in Carbon-based Molecular Junctions Morteza-Najarian A, Bergren A, $*McCreery R
15:40
 
Coffee Break
16:00
Helical Gold Nanorod and Chiral Gold Nanocage Structures Liu XJ, $*Hamilton IP
16:20
Synthesis of Stable N-Heterocyclic Carbene-functionalized Gold Nanoclusters for Potential Catalytic Applications Narouz MR, Ayoo K, Unsworth PJ, Garrett P, $*Crudden C
16:40
Electrolyte-gated Charge Transport in Molecularly Linked Gold Nanoparticle Films: The Transition from a Mott Insulator to an Exotic Metal with Strong Electron-electron Interactions Tie M, $Dhirani A-A
17:00
Functional Gold Nanoparticles Shuttle Charge across Phospholipid Bilayer Membranes $*Brust M
17:40
 
End of Session
PT9
201B
Quantum Dynamical Phenomena in Chemistry
Organizer(s) - Artur Izmaylov, Dvira Segal
Chair(s) - Dvira Segal
13:40
Machine Learning the Best Potential Energy Surface for a Polyatomic Molecule: Bayesian Optimization with Gaussian Processes $*Krems RV, Vargas-Hernandez R, Cui J
14:20
A Rank-reduced Tensor Basis Method with Intertwining for Computing Vibrational Energy Levels: Results for C5H6 Using 3 GB of Memory Thomas PS, Carrington T
15:00
Preparation, Characterization and Storage of Water Vapours Highly Enriched in its ortho-H2O Nucelar Spin Isomer $*Ayotte P, Turgeon P-A, Vermette J, Michaut X, Alexandrowicz G
15:40
 
Coffee Break
16:00
Studies of Natural and Artificial Photosynthesis Batista VS
16:40
Quantum Dynamics of Confined Molecules Roy P-N
17:20
Coherent Control of Chaotic Molecular Systems Floss J, Brumer P
17:40
 
End of Session
PT10
203D
Electronic Structure Theory
Organizer(s) - Paul Ayers, Marcel Nooijen, Viktor Staroverov
Chair(s) - Viktor N Staroverov
13:40
 
Tom Ziegler Award Lecture
13:40
A Sumptuous Buffet of New Methods in Electronic Structure Theory and Quantum Statistical Mechanics $*Nooijen M
14:20
Low Cost Linear Scaling ab initio Molecular Dynamics Shi Y, $*Khaliullin RZ
14:40
Theories and Models Considering Electrons and Photons Explicitly $*Ernzerhof M
15:20
Quantum Chemistry and Quantum Dynamics Studies of Intramolecular Singlet Fission: Designing Chromophores and Investigating Mechanism $*Zeng T
15:40
 
Coffee Break
16:00
Large-scale CASPT2 Surface Hopping Dynamics $*Shiozaki T
16:40
Semistochastic Heat-bath Configuration Interaction Method Holmes AH, Sharma S, Umrigar CJ
17:20
Extensions and Applications of the Semistochastic Heat Bath Configuration Interaction Sharma S
18:00
 
End of Session
Wednesday AM
PT10
203D
Electronic Structure Theory
Organizer(s) - Paul Ayers, Marcel Nooijen, Viktor Staroverov
Chair(s) - Marcel Nooijen
08:00
Vertical Excitation Energies from the Adiabatic Connection Becke AD
08:40
Confronting Memory-dependence in Time-dependent Density Functional Theory $*Maitra NT
09:20
The Exact Functional of Density Functional Theory Cohen AJ, Mori-Sánchez P
10:00
 
Coffee Break
10:20
Generation of Exchange-correlation Potentials from Electronic Wave Functions in the Basis-set Limit $*Ryabinkin IG
10:40
Localized Operator Partitioning Method for Electronic Excitation Energies $*Izmaylov AF
11:20
 
End of Session
PT11
202D
Protein Machines and Allostery
Organizer(s) - Lewis Kay, Scott Prosser and Giuseppe Melacini
Chair(s) - Scott Prosser
08:00
NMR: Why Bother? $*Kay L
08:40
Addressing the Functional Importance of Molecular Flexibility among Structural Enzyme Homologs, or How the Subtle Dance of Atoms Influences Protein Function Bernard DN, Narayanan C, Gagné D, Bafna K, Gobeil SMC, Pelletier JN, Agarwal PK, $*Doucet N
09:00
Achieving Specificity in Ubiquitin Signaling Cascades: An Example from the DNA Damage Response Kitevski-LeBlanc J, Fradet-Turcotte A, Kukic P, Wilson MD, Portella G, Yuwen T, Panier S, Duan S, Canny M, vanIngen H, Arrowsmith CH, Rubinstein JL, Vendruscolo M, Durocher D, $*Kay LE
09:20
Allosteric and Dynamic Regulation of E2:E3 Recognition during Ubiquitination Das R, Chakrabarti K, Li J, $*Byrd RA
10:00
 
Coffee Break
10:20
Allosteric Regulation of the Sarcoplasmic Reticulum Ca2+-ATPase (SERCA) by Phospholamban $*Veglia G
11:00
Probing Allosteric Communication with Long-range Rigidity Propagation across Protein Networks *Sljoka A
11:20
 
End of Session
Wednesday PM
PT5
206E
Noncovalent Interactions in Quantum Chemistry and Physics: Theory and Applications
Organizer(s) - Gino DiLabio, Alberto Otero de la Roza
Chair(s) - Alberto Otero de la Roza
13:40
Strong van der Waals Attractive Forces in Nanotechnology Reimers JR
14:20
Using Machine Learning to Probe the Relationship between Noncovalent Interactions and Topological Properties at the Picometer Scale $*MacDougall PJ, Donthula K
14:40
Maximum Energy of Hydrogen Bonding in Solution Probed by 17O NMR Spectroscopy Toubaei A, *Wu G
15:00
The Influence of Molecular Rotational State on the Structure of H2 Films Adsorbed on MgO(100) Sadeghifar A, Jack DB
15:20
Dipoles Inside Dipoles: Uncommon Insertion Complexes of Polar Molecules $*Naumkin FY, Kerr S
15:40
 
Coffee Break
16:00
Noncovalent Interactions in Organic Electronic Materials $*Risko C
16:40
Polymer Structural Deformation Affects the UV-Vis Spectrum of P3HT:PCBM Dimers Castillo-Alvarado FL, Martínez JP, $Goetz AW, *Rodriguez JI
17:00
Fast Treatment of Polarization in Condensed-phase Environments $*Beran G
17:40
 
End of Session
PT7
203B
Plasmonics for Chemistry and Biology
Organizer(s) - Gilbert Walker
Chair(s) - Gilbert Walker
13:40
Plasmonic Stamps: Using Plasmons to Drive Nanopatterned Chemistry on Silicon Liu F, Luber EJ, Olsen BC, Jin C, $*Buriak JM
14:20
Plasmon-accelerated Electrochemical Synthesis Moskovits M
15:00
Plasmon-mediated Chemical Surface Functionalization at the Nanosocale *Felidj N, $Tijunelyte I, Kherbouche I, Lamy de la Chapelle M, Lidgi-Guigui N, Lévi G, Mangeney C
15:40
 
Coffee Break
16:00
Broadband Metasurface for Universal SERS Substrates Zhang N, Song H, $*Gan Q
16:40
Structural and Optical Properties of Self-assembled Chains of Plasmonic Nanocubes Klinkova A, The?rien-Aubin H, Ahmed A, Nykypanchuk D, Choueiri RM, Gagnon B, Muntyanu A, Gang O, Walker GC, *Kumacheva E
17:00
Emergent Higher Order Plasmon Resonances in Disordered Nanoparticles; Quadrupole Enhanced Raman Scatterng (QERS) and Strong Optical Magnetic Plasmons $*Fakhraai Z, Hastings S, Li C, Qian Z, Park S-J, Engheta N
17:40
 
End of Session
PT11
202D
Protein Machines and Allostery
Organizer(s) - Lewis Kay, Scott Prosser and Giuseppe Melacini
Chair(s) - Lewis Kay
13:40
Birth of the Cool: Multi-temperature Crystallography Predicts Allosteric Response $*Fraser JS
14:20
Cyclic Nucleotide Binding and Facilitation of Opening by Membrane Potential in the Cardiac "Pacemaker" Ion Channel $*Accili EA
14:40
Structural and Functional Investigation of Disease-causing Mutations in Voltage-gated Sodium and Calcium Channels Gardill B, Wang K, Tung CC, Acevedo-Rivera R, Baronas V, Kurata H, $*Van Petegem F, Bosmans F, Gilchrist J
15:00
As Simple as Possible, but Not Simpler Habibi M, Rottler J, Plotkin SS
15:20
Tapping the Translation Potential of cAMP-dependent Allostery $*Melacini G
15:40
 
Coffee Break
16:00
Reprogramming Allosteric Regulations of G Protein-coupled Receptor Activity by Protein Design Chen K-Y, Brown K, Campbell H, $*Barth P
16:40
Bidirectional Allosteric Activation of A2AR by Cations Ye LY, Neale C, Sljoka A, Lyda B, Pichugin D, Tsuchimura N, Larda S, Pomès R, García A, Ernst O, Sunahara R, $*Prosser S
17:00
Membrane Dependent Allostery of the Oncoprotein RAS Structure and Function at Biological Membranes Feng Z, Gebregiworgis T, Lee K-Y, Zheng L, Mazhab-Jafari M, Smith MJ, Marshall CB, Ikura M
17:40
Theoretical Study on the Mechanism of Enzyme-catalyzed C-H Amination *Li Z, Burnell DJ, $Boyd RJ
18:00
 
End of Session
PT12
203D
Ultrafast Spectroscopy and Imaging of Molecular Processes
Organizer(s) - Dwayne Miller
Chair(s) - Dwayne Miller
13:40
Coherent Two-dimensional Nanoscopy Aeschlimann M
14:20
Mapping the Structure of Photoinduced Phases, Momentum Dependent Electron-phonon Coupling and Nonequilibrium Phonon Relaxation with Ultrafast Electrons Rene de Cotret L, Boisvert JP, Otto M, Morrison VR, Chatelain RP, Bruhacs A, Sutton M, $*Siwick BJ, Hendaoui A, Emond N, Chaker M
15:00
Shaped Cathodes for the Production of Sub-15 FS Multi-electron Bursts Petruk A, Pichugin K, $*Sciaini G
15:40
 
Coffee Break
16:00
Synchronized Photochemical Ring Closure of a Spirooxazine Ring Opening in Thin Crystals to Uncover Ultrafast Dynamics Murphy R.S., *Siddiqui K.M., Corthey G., Hayes S.A., Rossos A., Badali D.S., Xian R., Whitaker B.J., $Miller R.J.D.
16:40
Imaging Ultrafast Dynamics on the Nanoscale with Terahertz Scanning Tunneling Microscopy Jelic V, Iwaszczuk K, Nguyen PH, Rathje C, Hornig GJ, Sharum HM, Hoffman JR, Freeman MR, $*Hegmann FA
17:20
 
End of Session
Thursday AM
PT5
206E
Noncovalent Interactions in Quantum Chemistry and Physics: Theory and Applications
Organizer(s) - Gino DiLabio, Alberto Otero de la Roza
Chair(s) - Gino DiLabio
08:00
Large Datasets for Benchmarking Noncovalent Interactions Burns LA, Smith DGA, *Sherrill CD
08:40
Development of a Fast and Efficient Hartree-Fock/Minimal-basis-set Based Approach for Accurate Prediction of Molecular Properties for Large Systems Prasad VK, $DiLabio G
09:00
Dispersion Interactions from the Exchange-hole Dipole Moment $*Johnson ER, Christian MS, Otero-de-la-Roza A
09:40
Efficent Methods for Crystal Structure and Polymorphism Prediction *Otero de la Roza A, LeBlanc LM, Kumar Prasad V, DiLabio GA, Johnson ER
10:00
 
Coffee Break
10:20
Noncovalent Interactions in Biology: Characterization of p-interactions between Nucleic Acids and Proteins $*Wetmore SD
11:00
Characterization of Noncovalent Interactions in RNA Tetraloop Motifs Archambault P, Muchall HM, $*Peslherbe GH
11:20
Distinguishing Complexes of Isomeric Peptides: Structures and Energetics of Sodium Cation-coordinated ProLeu or LeuPro Trimers in The Gas Phase Jami-Alahmadi Y, *Fridgen TD
11:40
Two Similar Steroid Hormones Drastically Different Cocrystallization Behavior: How Structural Nuances Control Interactions with Aromatic Molecules Luo Z, Friscic T, $*Khaliullin RZ
12:00
 
End of Session
PT7
203B
Plasmonics for Chemistry and Biology
Organizer(s) - Gilbert Walker
Chair(s) - Gilbert Walker
08:00
Plasmon-enhanced Vibrational Spectroscopy for Life Science $*Lagugné-Labarthet F, Tabatabaei M, Wallace G, Pashaee F, Kaufman L
08:40
Long-range Surface Plasmon Waveguide Biosensors for Disease Detection $*Berini P
09:20
Ultrafast Laser Interaction with Plasmonic Nanoparticles for Nanomedecine Applications $*Meunier M
10:00
 
Coffee Break
10:20
An Integrated Smartphone Quantum Dot Barcode Device for Diagnosing Infected Patients $*Chan WCW
10:40
Ultra Small HDL-mimicking Porphyrin Nanoparticles $*Zheng G, Chen J
11:00
Metallic Nanoshells for Labeling Subcellular Compartments in Cancer Cells *Brolo AG, $Sobral-Filho RG, Brito-Silva AM
11:40
Biocompatible, Liposome-based Surface Enhanced Raman Spectroscopy (SERS) Substrates Lum W, Bruzas I, Unser S, $*Sagle LB
12:00
 
End of Session
PT11
202D
Protein Machines and Allostery
Organizer(s) - Lewis Kay, Scott Prosser and Giuseppe Melacini
Chair(s) - Giuseppe Melacini
08:00
Allosteric Susbtrate Interactions in Aminoglycoside Modifying Enzymes: Lessons from NMR and Calorimetry $*Mittermaier AK
08:20
Substrate Gating in the Membrane Revealed by Tryptophan Residues in the GlpG Rhomboid Protease Foo ACY, Burge ER, Uribe C, Ayed SH, $*Goto NK
08:40
Allosteric Regulation of Rhomboid Intramembrane Proteases Panigrahi R, Arutyunova E, $Lemieux MJ
09:00
NMR and X-ray Crystallography Studies of Allosteric Pathways in Fluoroacetate Dehalogenase - The Role of Dimer Asymmetry and Protomer Dynamics $*Prosser RS, Kim TH, Mehrabi P, Pichugin D, Parmar R, Sljoka A, Pomes R, Ing C, Pai EF
09:20
Substrate Inhibition of a Homodimeric Enzyme Mehrabi P, Kim TH, Sljoka A, Pai EF, $*Prosser RS
09:40
Allosteric Control of Human Farnesyl Pyrophosphate Synthase: Implications for Drug Discovery Park J, Leung CY, De Schutter JW, Tsantrizos YS, $Berghuis AM
10:00
 
Coffee Break
10:20
Mapping the Allosteric Thermodynamic Cycle of Protein Kinase G VanSchouwen B, $*Melacini G
10:40
An Allosteric Conduit Facilitates Dynamic Multisite Recognition of A Disordered Protein in Cell Cycle Control $*Forman-Kay JD, Csizmok V, Sicheri F, Chan HS, Tyers M
11:20
Allosteric Effects and Drug Efficacy in the Disordered Proteins of Cancer and Neurodegenerative Disease $*Wilson DJ, Zhu S, Deng B, Sljoka A, Dobson R, Reed M, Taylor M
12:00
 
End of Session
PT12
203D
Ultrafast Spectroscopy and Imaging of Molecular Processes
Organizer(s) - Dwayne Miller
Chair(s) - Brad Siwick
08:00
Detection of Reactive Modes in a Catalytic Molybdenum Complex for Nitrogen Fixation Scholes GD, Rafiq S, Bezdek MJ, Koch M, Chirik PJ
08:40
Investigating Quantum Coherences via Energy Migration Dynamics in Light-harvesting Complex II Stevens AL, Maneshi S, Chen L, Ernst OP, Prokhorenko VI, $Miller RJD
09:00
Ultrafast X-ray Absorption Spectroscopy as a Probe of Coupled Electronic and Nuclear Dynamics Neville SP, Chergui M, Stolow A, Schuurman MS
09:20
Ultrafast Multidimensional Infrared Spectroscopy: From (Photo)catalysis to Biophysics $*Kubarych KJ
10:00
 
Coffee Break
10:20
Ultrafast Spectroscopy of Semiconductor Quantum Dots: From Transient Emission and Transient Absorption to Coherent Multidimensional Spectroscopy Kambhampati P
11:00
Photoinduced Spin Crossover in Single Crystals: Towards Atomically Resolved Spin Transitions Field RL, Liu L, Jiang Y, Lu C, Gawelda W, $*Miller RJD
11:20
Ultrafast Dynamics in Hybrid Lead-halide Perovskite Nancrystals by Two-dimensional Coherent Photoluminescence Excitation Spectroscopy Srimath Kandada AR, Grégoire P, Petrozza A, Akkerman Q, Manna L, $*Silva C
12:00
 
End of Session
Thursday PM
PT6
206E
Statistical Mechanics of Soft Matter
Organizer(s) - Jeremy Schofield
Chair(s) - Richard Bowles
13:40
Coarse-grain Molecular Dynamics with Particles whose Atomistic Composition Changes in Time Lynn H, $*Thachuk M
14:20
Membrane Permeability of Gasotransmitters Calculated Using the Solubility-diffusion Model $*Rowley CN
15:00
 
Coffee Break
15:20
Inter-chain Entanglement in Compressed Grafted Polymers with Excluded-volume Interaction $*Arteca GA, Harrison J
16:00
Conformational Properties of Intrinsically Disordered Peptides Under Different Solvent Conditions: Insight from the 3D Molecular Theory of Solvation $*Blinov N, Kovalenko A
16:20
Modelling Cubic and Hexagonal Ice Transformations $Gulam Razul MS, Faour T, *Poole PH
16:40
 
End of Session
PT7
203B
Plasmonics for Chemistry and Biology
Organizer(s) - Gilbert Walker
Chair(s) - Gilbert Walker
13:40
Assymetric Plasmonic Cavities with Record Q-Factors $*Helmy AS, Chang P, Su Y, Lin C
14:00
Using Electrons Beams to Probe the Plasmonic Response of Nanostructured Materials $*Botton GA
14:20
Plasmonic Photovoltaics on Smooth and Nanostructured Metal Dielectric Interfaces $*Leach GW, MacNab F, Zhang X, Cetinbas M, McCague C, Qiao H, Johansson TJ, Gou S, Wong G, Chan J, Khosraviani K, Star D, Pattantyus-Abraham A, Grayli SV
14:40
Multimode Spectroscopy via Hybrid Plasmonic Sensor $*Mojahedi M
15:00
 
Coffee Break
15:20
Nanoring Formation via In-situ Photoreduction of Silver on a Virus Protein Scaffold Bayram SS, Zahr OK, Del Re J, $*Blum AS
15:40
Tunable Longitudinal Modes in Extended Silver Nanoparticles Assemblies Bayram S, Lindfors K, $Blum A
16:00
Plasmonic Enhancement of Fluorescence as a Tool in Single-particle Analysis of Ionic Concentrations Asselin J, Fontaine N, Labrecque S, De Koninck P, Boudreau D
16:20
Probing the Immunotherapeutic Strategies towards Amyloid-b Su HS, $*Kerman KK
16:40
 
End of Session
PT12
203D
Ultrafast Spectroscopy and Imaging of Molecular Processes
Organizer(s) - Dwayne Miller
Chair(s) - German Sciaini
14:00
Dual Acousto-optic Pulse Shapers Setup for Two-dimensional Electronic Spectroscopy *Seiler H, Palato S, $Kambhampati P
14:20
Ultrafast Spectroscopy of Charge Transfer Relaxation Processes and Electron Solvation Dynamics: A Computational Investigation of Iodide-polar Molecule Clusters Mak CC, $*Peslherbe GH
14:40
A Machine Learning Approach to Crystallography : A Small First Step *Paré-Labrosse O, Sarracini A, Oghbaey S, Kuo A, Ernst O, $Miller RJD
15:00
 
Coffee Break
15:20
Quaternary Structure of Proteins in Living Cells Probed Micro-spectroscopically: Towards Multi-dimensional FRET Spectrometry $*Raicu V
16:00
Multidimensional Spectroscopic Probes of Ultrafast Processes in Photosynthetic Reaction Centers $*Ogilvie JP, Policht VR, Niedringhaus A, Loukianov A
16:40
 
End of Session
PTG
202B
General Session
Organizer(s) - Scott Prosser, Dvira Segal
Chair(s) - Artur F Izmaylov
13:40
 
Keith Laidler Award Lecture
13:40
Wave Functions, Density Functionals, and Kohn-Sham Potentials $*Staroverov VN
14:20
Machine-learned Models for Rapid Prediction of Quantum-chemical Properties Almas QL, Profitt T, Proud AJ, $*Pearson JK
14:40
The Effect of an Electric Field on the Correlated Motion of Electrons $*Hollett JW, Li W
15:00
 
Coffee Break
15:20
Truncating FCI Using Complexity Theory for Solving the Electronic Structure and Nuclear Structure Schrödinger Equations $*Anderson JSM, Shimizu N, Otsuka T, Zadeh FH, Ayers PW
15:40
Pushing FCI to its Present Day Limits $*Dattani N
16:00
Effects of Electron Correlation on the Photoionization of Atomic Beryllium *Omiste JJ, Madsen LB
16:20
Learning the Schrödinger Equation with Deep Neural Networks Mills K, *Spanner M, $Tamblyn I
16:40
 
End of Session