QSCP-XXI Program

July 2 (Sat) July 3 (Sun) July 4 (Mon) July 5 (Tue) July 6 (Wed) July 7 (Thu) July 8 (Fri) Date ESB 1012 ESB 1012 Allard 122 Allard 121 Allard 122 Allard 121 ESB 1012 Allard 122 Allard 121 Location

Session Chair M. Quack S. Jenkins E. Hudson I. Paci J. Weinstein A. East P. Ayers M. Schuurman S. Gusarov Session Chair

J. Tse C. Wong J. Weinstein N. Ostlund E. Hudson P.F. Su A. Clark C. Pye G. Hanna 09:00-09:30 T. Woo J.L. Kuo T. Tscherbul Otero-de-la-Roza M. Morita M. Garcia F. Machado A. Zydor S. Zielke 09:30-10:00

G.H. Chen G. Peslherbe G. Groenenboom R. Khaliullin J. Perez Rios A. Okopinska Y.A. Wang J.Q. Yang D. Talbi 10:00-10:30 Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks 10:30-11:00

Session Chair G. Lamoureux E. Johnson R. Forrey N. Mosey D. Leitner R. Khaliullin A. Clark V. Staroverov R. Iftimie Session Chair

S. Gusarov M. Ernzerhof D.H. Zhang G. Lamoureux V. Milner M. Schuurman P. Ayers J.X. Yang T. Todorova 11:00-11:30 D.Q. Wei M. Filatov B. Naduvalath L. Mammino R. Forrey Tetsassi Feugmo W.T. Yang T. Onishi Eslamibidgoli 11:30-12:00 N. Mosey W. Wu D. Leitner D.M. Luo R. Moszynski M. Rivera X.S. Li S. Kirk B.W. Wang 12:00-12:30

Break for Lunch Break for Lunch Break for Lunch Break for Lunch Break for Lunch Break for Lunch 12:30-14:00 ESB 1012 ESB 1012 ESB 1012 ESB 1012 ESB 1012 ESB 1012 Location

Session Chair T. Woo G. Peslherbe V. Milner C.P. Hsu D. Chong C. Pye Session Chair 12:00-16:00

UBC Music School VISI Concert: Amor & Pasión

T. Miller S. Carniato R. Krems Y.Q. Gao J. Paldus A. Wilson 14:00-14:30 E. Johnson A. Brown I. Averbukh M. Barbatti F. Harris M. Senami 14:30-15:00 M. Eikerling S. Jenkins F. Remacle W. Floriano Z. Havlas V. Staroverov 15:00-15:30

Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks Coffee & Snacks 15:30-16:00 Session Chair A. Brown R. Krems M. Klobukowski M. Ernzerhof A. Izmaylov G. Hanna Session Chair

S. Constas M. Quack V. Averbukh R. Iftimie R. Boyd H. Nakashima 16:00-16:30 C.P. Hsu D. Fleming A. Izmaylov A. East I. Paci M. Nascimento 16:30-17:00

L. Pedroza D. Green G. Chass E. Besley J. Maruani 17:00-17:30

17:00-20:00 Registration & Reception @Rooftop at

The Nest

17:30-17:45 Mark MacLachlan

(Associate Dean of Sciences for

Research): Sciences at UBC

18:00-19:00 Maruani’s Science & Music

18:30-20:00 QSCP Business Meeting

(by invitation only)

18:30-22:00 Banquet & CMOA Award Ceremony @University Golf Club Restaurant

The END Let’s meet next year

at QSCP-XXII 19:00-21:00

Poster Session Coffee & Food @ESB Lobby

The Vancouver International Song Institute (VISI) Concert will be in the Roy Barnett Recital Hall, UBC Music Building, 6361 Memorial Road.

Tickets: $30 general, $20 students at www.tickets.ubc.ca or call 604-822-2697. The Welcome Reception will be at the Rooftop of the AMS Student Nest (the new Student Union Building). The Banquet and the CMOA Award Ceremony will be at the University Golf Club Restaurant. Lunch is not provided; there are lots of places (with varied distance, quality, and prices) on campus for food. Plenary talks will be given in the Earth Sciences Building (ESB), room 1012. Invited talks will be given in the Allard Law School, rooms 121 and 122. The Poster Session will be held in the lobby of the Earth Sciences Building (ESB). The size of each poster should not exceed 4 ft by 4 ft (1.20 m 1.20 m) in dimension, although the height can be slightly longer (say to 5 ft). Posters can be put up during the lunch break on July 5, formally present at 7-9 pm, and taken off before 9 pm when the poster session is done.

The ESB, Allard, and AMS Nest Buildings are about 15, 5, and 3 minutes away from the Gage Residence on foot, respectively. The University Golf Club is about 25 minutes away from the Gage Residence on foot (see maps for details).

QSCP-XXI Daily Program

July 3 – ESB 1012 09:00-09:30 J. Tse Nanostructures and Pressure Induced Polymorphism in Metallic Glasses 09:30-10:00 T. Woo Large Scale Screening and Datamining of Nanoporous Materials for Carbon Capture 10:00-10:30 G.H. Chen Machine Learning and First-principles Methods 11:00-11:30 S. Gusarov Predictive Multiscale Modeling of Properties and Interaction of Macro/bio Molecules in Solvents and Mixtures 11:30-12:00 D.Q. Wei QM/MM Studies of Enzyme Catalysis 12:00-12:30 N. Mosey Slipping and Sliding: First-Principles Simulations of Tribological Processes 14:00-14:30 T. Miller New Approaches to Simulating Biological and Molecular Catalysts 14:30-15:00 E. Johnson Dispersion-corrected DFT for Molecular Crystals and Polymorphism 15:00-15:30 M. Eikerling How Theory and Simulation can Drive Fuel Cell Electrocatalysis 16:00-16:30 S. Constas Macroion-induced Disintegration of Charged Droplets Beyond the Conventional Mechanisms 16:30-17:00 C.P. Hsu The Anisotropy in the Mobility of Rubrene 17:00-17:30 L. Pedroza Equilibrium and Non-equilibrium Effects on the Local Order of Water at Metallic Electrode Surfaces

July 4 – ESB 1012 09:00-09:30 C. Wong Binding Affinity Calculations of Host-Guest Systems: Quantum Mechanics, Molecular Mechanics, and Continuum Solvent Models 09:30-10:00 J.L. Kuo Vibrational Motion of Eigen Form of Proton 10:00-10:30 G. Peslherbe First-Principles Simulations of the Relaxation and Electron Solvation Dynamics of Iodide-Polar Molecule Clusters 11:00-11:30 M. Ernzerhof Exchange-correlation Functionals from New Models for the Exchange-correlation Hole 11:30-12:00 M. Filatov Ensemble DFT: An Emerging Alternative to Conventional DFT for Ground and Excited States 12:00-12:30 W. Wu A Valence Bond Based Multi-reference Density Functional Theory Method 14:00-14:30 S. Carniato Single Photon Core Ionization with Core Excitation: A New Spectroscopic Tool 14:30-15:00 A. Brown Ground and Excited States of HFCO: Potential Energy Fitting and Quantum Dynamics in MCTDH 15:00-15:30 S. Jenkins The Substituent Effects on the Biphenyl H···H Bonding Interactions Subjected to Torsion 16:00-16:30 M. Quack Molecules in Motion, The Fast Food and the Slow Food of Quantum Chemical Kinetics: Vibrational Energy Flow, Tunneling and the Time Evolution of Parity 16:30-17:00 D. Fleming Muon Chemistry: Remarkable H-Atom Isotopic Mass Effects 17:00-17:30 D. Green Many-body Theory of Positron Interactions with Atoms and Molecules 17:30-17:45 M. MacLachlan Sciences at UBC

July 5 – Allard 122 – Symposium on New Frontiers of Chemical Dynamics 09:00-09:30 J. Weinstein Cold Chemistry and Van der Waals Molecules 09:30-10:00 T. Tscherbul Controlling Atom-Molecule Chemical Reactions by Electric Fields 10:00-10:30 G. Groenenboom Molecular Collisions: Multichannel Resonances and Nonadiabatic Effects 11:00-11:30 D.H. Zhang Time-Dependent Wave Packet Studies of Polyatomic Gas-Phase and Gas-Surface Reactions 11:30-12:00 B. Naduvalath Interference Effects in Chemical Reactions – How Geometric Phase Controls Chemistry at Ultracold Temperatures 12:00-12:30 D. Leitner Quantum Energy Flow on the Way to the Transition State of Large Molecules

July 5 – Allard 121 09:00-09:30 N. Ostlund The Semantic Web Applied to Quantum Chemistry 09:30-10:00 A. Otero-de-la-Roza Investigating the So-called “Inverted” C-C Bonds from the Quantum Interference Perspective 10:00-10:30 R. Khaliullin Fast and Accurate Linear Scaling Density Functional Theory Based on Local Seamlessly Interconnected Orbital Domains 11:00-11:30 G. Lamoureux Molecular Modeling of Proton Cotransport in Proteins 11:30-12:00 L. Mammino Adducts of Arzanol with Explicit Water Molecules: An Ab initio and DFT Study 12:00-12:30 D.M. Luo Theoretical Investigation of Superoxide Anion Free Radical Elimination by Quercetin Metal Complexes

July 5 – ESB 1012 – Symposium on New Frontiers of Chemical Dynamics 14:00-14:30 R. Krems Machine Learning for Molecular Dynamics: Gaussian Process Models for Improved Predictions of Molecular Collision Observables 14:30-15:00 I. Averbukh Quantum Localization in Laser-Driven Molecular Rotation 15:00-15:30 F. Remacle Dynamical Studies of Ultrafast Charge Migration in Diatomic and Modular Molecules 16:00-16:30 V. Averbukh Molecular Many-electron Dynamics in Laser Fields by B-spline Algebraic Diagrammatic Construction 16:30-17:00 A. Izmaylov Geometric Phase Effects in Nonadiabatic Dynamics 17:00-17:30 G. Chass Using Neutron Scattering and Quantum Chemistry to Optimise Composites and Tune Catalyst Selectivity 18:00-19:00 J. Maruani Science & Music 19:00-21:00 ESB - Lobby Poster Session with Coffee, Drinks, and Food

Poster Session: July 5, 19:00–21:00, ESB Lobby Poster 01 K.M. Bilonda Computational Study of Jozimine A2 – A Naphthylisoquinoline Alkaloid with Antimalarial Activity Poster 02 R. Vargas-Hernandez Lattice Models with Long-range and Number-non-conserving Interactions with Zeeman Excitations of Ultracold Magnetic Atoms Poster 03 T. Chattaraj Effects of Long-range Hopping and Interactions on Quantum Walk in Ordered and Disordered Lattices Poster 04 R. Momen The Substituent Effects on the Biphenyl H···H Bonding Interactions Subjected to Torsion Poster 05 Y.Z. Chen Computational Studies on Functional Materials Poster 07 Y. Hori Construction of Potential Energy Surface Based on Diabatic Model for Proton Transfer in Molecular Pairs Poster 08 J. Cantin Quantum Localization of Particles with Dipolar Tunnelling in Three-dimensional Lattices of Finite Size Poster 09 D.W. Oliveira de Sousa Investigating the So-called “Inverted” C-C Bonds from the Quantum Interference Perspective Poster 10 Y. Kita First-principles Study for Stable Structures of Atmospheric Ion NO3

−(HNO3)2 and Its Monohydrate Poster 11 J. Sous Bipolarons in the Su-Schrieffer-Heeger (SSH) model Poster 12 T.L. Xu A QTAIM and Stress Tensor Perspective of the Ring-open Reactions Poster 13 F. Ektefa A QM/MM Computational Comparison of Efficiency of Zeolites as Drug Delivery Systems for Temozolomide: Host-guest Interactions Poster 14 N. Kurita Specific Interactions between Amyloid-β Peptides in a Fibril with Three-fold Symmetry: Ab Initio Molecular Simulations in Water Poster 15 T.R. Xu Quantum Walk and Anderson Localization of Rotational Excitations in Disordered Ensembles of Polar Molecules Poster 16 L.B. Zhang Computational Studies of Nitrogen Oxides Poster 17 M. Mora-Delgado Small Rhodium Clusters a HF and DFT Study (III) Poster 18 D. Vieira Rates for Inelastic Scattering of Oxygen by Hydrogen with Error Bars Obtained by Supervised Machine Learning

July 6 – Allard 122 – Symposium on New Frontiers of Chemical Dynamics 09:00-09:30 E. Hudson Towards Quantum-state-resolved Charged-neutral Chemistry 09:30-10:00 M. Morita Cold Collision between Alkali Atom and 2Σ Moleucle in an External Magnetic Field 10:00-10:30 J. Perez Rios Rydberg Atoms in High Density Media: From Ultracold Chemistry to Molecular Control 11:00-11:30 V. Milner Molecular Super Rotors: Control and Properties of Molecules in Extreme Rotational States 11:30-12:00 R. Forrey Kinetic Theory of Diatomic Molecule Formation: Revisiting the Role of Orbiting Resonances 12:00-12:30 R. Moszynski Two-body and Many-body Physics in the Ultracold Regime: A Quantum Chemist’s Perspective

July 6 – Allard 121 09:00-09:30 P.F. Su An Energy Decomposition Analysis Scheme for Intramolecular Interaction in Solvated Environment 09:30-10:00 M. Garcia Chavez Accelerating the Convergence of SCF Calculations 10:00-10:30 A. Okopinska Entanglement Properties of Natural and Artificial Atoms 11:00-11:30 M. Schuurman Beyond Structure: Ab initio Simulations of Non-adiabatic Wavepacket Dynamics Probed via Time-Resolved X-ray Absorption 11:30-12:00 C.G. Tetsassi Feugmo Unraveling the Sum-frequency Generation Signatures of Functionalized Surfaces using Quantum Chemical Calculations 12:00-12:30 M. Rivera NO2 Gas Absorption on Porphyrin Thin Films: A Combined Experimental and Computational Study

July 6 – ESB 1012 14:00-14:30 Y.Q. Gao Enhanced Sampling Applied in QM/MM Studies of Chemical Reactions 14:30-15:00 M. Barbatti Simulations of Organic Materials with Optical Activity: Method Advances, Appraisal, Applications 15:00-15:30 W. Floriano Modeling Biocompatibility: Fibrinogen on Graphene and PEG Surfaces 16:00-16:30 R. Iftimie Donnor-Bridge-Acceptor Proton Transfer in Aqueous Solutions 16:30-17:00 A. East Grotthuss Conductivity in Aprotic Molten Salts 17:00-17:30 E. Besley Electrostatic Self-assembly: Understanding the Role of the Solvent 18:30-20:00 QSCP Business Meeting (invitation only)

July 7 – ESB 1012 – Symposium in Celebration of the 80th Birthdays of Profs. E. R. Davidson & J. Paldus 09:00-09:30 A. Clark Understanding the Relationships Between Molecular and Macroscopic Properties of Liquid:Liquid Phase Boundaries 09:30-10:00 F. Machado Single and Double Vacancies in Graphene Models: Electronic States and Reactivity 10:00-10:30 Y.A. Wang Population Analyses Based on Ionic Partition of Overlap Distributions 11:00-11:30 P. Ayers An Analogue of the Kohn-Sham Formalism for Density Matrix Functional Theory 11:30-12:00 W.T. Yang Electron Correlation and Excitations from Pairing Fluctuations and Local Scaling Corrections in DFT 12:00-12:30 X.S. Li Time-Dependent Two-Component Relativistic Theory: Linear Response and Real Time 14:00-14:30 J. Paldus Externally and Internally Corrected Coupled Cluster Approaches 14:30-15:00 F. Harris Atomic Kinetic-Energy Matrix Elements for Hylleraas Wave Functions 15:00-15:30 Z. Havlas Singlet Fission: Towards Efficient Solar Cells 16:00-16:30 R. Boyd Insight into Hydrogen-Bonded Clusters and Noncovalent Interactions from Changes in Atomic Energies 16:30-17:00 I. Paci Self-assembly and Chirality at a Solid Surface: Complexity, Models and Mechanisms 18:30-22:00 University Golf Club Banquet & CMOA Award Ceremony

July 8 – Allard 122 09:00-09:30 C. Pye An Ab initio Study of Boric Acid, Borate, and the Polyborates. Part II. 09:30-10:00 A. Zydor Tantalum Diamidophosphine Complexes – DFT insight into reactivity with N2 10:00-10:30 J.Q. Yang A Design Strategy for Super-Highly Energetic Nitramine Explosives: From Linear to Cyclic to Caged Molecules 11:00-11:30 J.X. Yang Unconventional Bonding: From Aromatic Intramolecular Hydrogen Bond to the Longest C−C Single Bond 11:30-12:00 T. Onishi A Theoretical Study on Covalent Bonding Formation between Helium and Hydrogen 12:00-12:30 S. Kirk Distinguishing and Quantifying Competitive Ring-Opening Reactions Using the Stress Tensor and QTAIM

July 8 – Allard 121 09:00-09:30 G. Hanna Theoretical Insights into the Reactivity of Carbonic Acid in Bulk Water, Water Clusters, and at the Water Surface 09:30-10:00 S. Zielke Molecular Dynamics Simulations of Heterogeneous Ice Nucleation by Atmospheric Aerosols 10:00-10:30 D. Talbi Electronic Structure Calculations for the Dissociative Recombination of Ions of Astrophysical Relevance 11:00-11:30 T. Todorova A First-principles Investigation of the Influence of Stacking Faults on the Creep-behavior of Binary Al Alloys 11:30-12:00 M.J. Eslamibidgoli Platinum Electrocatalysis: Insights into the Dissolution Mechanism and Oxygen Reduction Reaction 12:00-12:30 B.W. Wang Theoretical Understanding on Lanthanide Single-Molecule Magnets

July 8 – ESB 1012 14:00-14:30 A. Wilson Theoretical Strategies for the Lower Periodic Table 14:30-15:00 M. Senami Local Physical Quantities for Spin Based on the Relativistic Quantum Field Theory in Molecular Systems 15:00-15:30 V. Staroverov Kohn–Sham Effective Potentials in Finite Basis Sets 16:00-16:30 H. Nakashima Solving the BO and Non-BO Schrödinger Equations of Small Molecules by the Free Complement Method 16:30-17:00 M. Nascimento Photoionization Cross-Sections and Dynamic Polarizabilities Using Square Integrable Basis Sets 17:00-17:30 J. Maruani The Dirac Gyromagnetic Factor, Fine-structure Constant and Gravitational Invariant: Deviations from Whole Numbers

The End (Let’s meet next year at QSCP-XXII)

Museum ofAnthropology

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Marine Drive Residence

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Meeting Space + Posters

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QSCP 2016July 2-9, 2016

University of British ColumbiaVancouver BC

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