Submitted Abstracts

Abstracts are listed in alphabetical order by presenting author's last names. Oral and poster abstracts as designated with 'O' and 'P', respectively.

Type Presenting Author Name Title
P Adeleke, Adebayo Effects of dispersion corrections on the theoretical description of bulk metals
O Adeleke, Adebayo A deep Aurum reservoir: Stable compounds of two bulk-immiscible metals under pressure
P Adluri, Archita Modeling Dielectric and Optical Response Properties in Molecular Nanoparticle Doped Metal Oxides
P Afzal, Abid Comparison of Trajectory Outcomes for H\(_2\)~+~H\(_2\) using two Potential Energy Surfaces
P Anderson, James S. M. Radical Predictions with the GPRI
P Anil, Aradhana A molecular simulation study of KDP solution structure
P Appleby-Millette, Julien Theoretical modeling of atomic layer deposition self-catalyzing precursors for SiO2 thin films
P Aravindakshan, Nikhil Transport phenomenon in Protic Ionic Liquids: Insights from MD studies
P Aspuru-Guzik, Alan Accelerated molecular and materials design.
O Ayers, Paul The QC-Devs Software Ecosystem
O Baker, Thomas E. Lanczos recursion on a quantum computer for the Green’s function and wavefunctions
P Barrios Herrera, Lizandra Active-Learning Strategy to Search for the Global Minima of Ni-Ceria Nanoparticles: The case of Ce4-xNixO8-x (x =1, 2 ,3)
P Bouthillier, Paul Investigating the Antioxidant Activity of Cannabidiol
O Bowles, Richard The nucleation one-step, two-step.
O Brown, Alex Fitting Potential Energy Surfaces in Sum-of-Product Form: Application to Vibrational Spectroscopy
P Burner, Jake ARC-MOF: A Diverse Database of Over 280,000 MOFs with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning
O Chen, Leanne First-Principles Simulations of Ni-based Materials for Electrochemical Ammonia Oxidation
P Cheraghi, Azam Chirality in helical packings of confined hard spheres
P Chuiko, Valerii Can We Discover (and Define) Directional Molecular Interactions Directly from Molecular Dynamics Data?
P Dale, Stephen Poisoning density functional theory with benchmark sets of difficult systems
P Davis, Jordan Volumetric effect of amino acid substitution in pressure-adapted deep-sea proteins revealed through molecular dynamics simulations
O Davis, Rebecca Evaluating the Roles of Reactive Intermediates in Amino Catalysis
P DiLabio, Gino The pan-Canadian Computational Chemistry Course (PC4) Program: A collaborative approach to training graduate students in applied computational chemistry
P Donnecke, Sofia Benchmarking computational approaches for predicting performance of high spin metal systems during oxygen reduction
P Floen, Tyler Modelling the Repair of Protein Radicals by Phenolic Antioxidants
P Floen, Tyler Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids
P Garcia-Diez, Guillermo Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids
P García-Díez, Guillermo Predicting the aqueous pKa of benzimidazoles and opioids
P García-Díez, Guillermo Complexes of Copper and Iron with Aminoguanidine, Pyridoxamine, Ascorbic Acid, and a Model Amadori Compound
O Gauld, James Computational Studies On The Biologically Important Sulfilimine (S=N) Crosslink Bond in Collagen IV
P Gibaldi, Marco Do you know where your protons are? Identifying structural errors in experimental structures towards the development of chemically realistic building blocks for HT screening of MOFs.
P Gramlich, Josh Thermodynamics and inherent structure landscapes of confined k-next nearest neighbour lattice fluids.
P Hanna, Gabriel Proof-of-concept for a loss-free excitonic quantum battery
P Hassan, Yarra The Dynamics of SERS Substrates and the Formation of Hotspots and Picocavities
O Heidar-Zadeh, Farnaz Additive Variational Hirshfeld (AVH) Atoms-in-Molecules
P Henderson, Brett Dielectric Metal/Metal Oxide Nanocomposites: Modeling Response Properties at Multiple Scales
P Hollett, Joshua Two-electron density functional for electron correlation
P Jia, Zhehan Investigating the Antioxidant Activity of Cannabidiol
P Johannson, Ryan Computational investigations into one- and two-photon absorption properties of Super-Folder Green Fluorescent Protein containing an amino-substituted non-canonical chromophore
O Johnson, Erin Efficient Crystal-Structure Prediction using Dispersion-Corrected DFT
P King, Nathanael J The Intermolecular Interactions of Pyrene and its Oxides in Gas Phase and in Toluene Solution
P Kwon, Ohmin Process level optimization of materials for CO2 capture using multi-scale and machine learning accelerated simulations
P Lucchetti, Lanna Improving Graphene Catalytic Activity for the Oxygen Reduction Reaction with Cerium
P Luo, Jun Robust Machine Learning Models for DFT Quality Atomic Partial Charge Predictions in MOFs
P Luo, Siwei Conservative potentials for a lattice-mapped, coarse-grain scheme with fuzzy switching functions
P Maguire, Simon Volumetric effect of amino acid substitution in pressure-adapted deep-sea proteins revealed through molecular dynamics simulations
P Mandy, Margot Quasiresonant energy transfer in H\(_2(v,0)\) + H\(_2(v',0)\)
O Manzhos, Sergei Modeling the Vanadium Dioxide Metal-Insulator Transition Using Local Minima of the DFT+U Formalism
P Mercer, Savannah Tracing the physico-chemical mechanism of pressure resistance in deep-sea proteins using alchemical free energy calculations
P Monreal-Corona, Roger A DFT study of the nitrous oxide functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds
P Monreal-Corona, Roger Theoretical Study of Iron Complexes with Lipoic and Dihydrolipoic Acids
P Montilla, Marc Different Methods to achieve Origin-Independence in Decomposition of Nonlinear Optical Properties
P Mora, Arturo A computational study of chemical shifts in MX\(_2\)and MX\(_4\)(M=Ge,Sn,Pb; X=Cl,Br,I) group 14 metal halides: Inverse versus normal halide dependency
P Neporozhnii, Ihor Graph Convolution Neural Network for Projected Density of States predictions
O Otero de la Roza, Alberto Improved methods for the development of basis-set incompleteness potentials
P Parshotam, Shyam Influence of the Excitation Wavelength on the Computation of First Order Hyperpolarizabilities using Optimally Gap Tuned Range Separated Hybrid Functionals
O Patey, Gren How Water Freezes: Molecular Simulations of Heterogeneous Ice Nucleation
P Pathirannehelage, Nihari Sathsarani Pathirannehe Molecular Simulations of Bulk Aqueous Nanobubbles
P Peeples, Craig Mechanistic insights into the proton conductivities of phosphonate hydrogen-bonded organic frameworks: An ab-initio molecular dynamics study
O Poater, Albert Predictive catalysis, calculations before experiments
P Prasad, Viki Kumar Fast and accurate modeling of large molecular systems using atom-centered potentials developed for small basis-set Hartree-Fock and density functional theory methods
P Prasad, Viki Kumar Designing of new chemically relevant benchmark data sets for assessment and development of electronic structure methods
P Price, Alastair J. A. XDM dispersion with local orbitals: Implementation in the FHIaims package
P Pujal, Leila Constrained Iterative Hirshfeld Charges
P Razavilar, Negin Molecular Dynamics Study of the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle
O Reid, Jolene Theory and Mechanisms of Enantioselectivity for Catalytic Transformations
O Romero-Montalvo, Eduardo The “On Water” Effect in Organic Reactions
P Romero-Montalvo, Eduardo Benchmarking Binding and Barrier Energies for Modeling Accelerated Organic Reactions via the “On Water” Mechanism
P Sadeghifar, Alireza The pan-Canadian Computational Chemistry Course (PC4) Program: A collaborative approach to training graduate students in applied computational chemistry
O Salahub, Dennis 50 years of trying to understand natural and life sciences – learning from giants and from my students and postdocs
P Scheiber, Hayden Bayesian Optimization for Efficient Parameterization of LiX Forcefields for Molecular Dynamics
O Schreckenbach, Georg Quantum-chemical modelling of 2D materials
O Schuurman, Michael Developments in DFT/MRCI for Excited Electronic States
P Shukla, Rishabh Multi-scale modelling of metal-organic frameworks
O Siahrostami, Samira Using DFT to Guide Catalyst Discovery for Ammonia Synthesis
O Styliani, Consta Bridging electrostatic properties between nanoscopic and microscopic droplets
O Szilagyi, Robert Structure and Function of [4Fe-4S]-Peptide Maquettes from Computational Modelling and Experiments
P Tehrani, Alireza Representing Surface Properties of Molecules As an Alignment-Free Spectrum for Cheminformatics
P Toedtmann, Greta Computational Study of the PINOylation Mechanism at Benzylic C-H Bonds
P Walton-Raaby, Max Modelling the Repair of Protein Radicals by Phenolic Antioxidants
P Walton-Raaby, Max Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids
P Wang, Lei Hydrate nucleation in water nanodroplet: size dependence
O Wetmore, Stacey Enzymatic Processing of Nucleic Acids: From DNA Repair to Gene Regulation
P White, Andrew Automated Assignment of Metal Oxidation States in MOFs and its Application in Identifying Structural Errors
O Wiebe, Heather Computational studies of pressure effects on complex systems
O Yamazaki, Takeshi Good Chemistry with QEMIST Cloud
P Zarama Buritica, Jessica Valentina Combined experimental and computational study of the chemical reactivity and optical properties of carbon nitride and its analogues

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