Abdulrahman, MukadamUniversity of Regina

Wednesday Chelate Effect: Quantum Chemical
Modelling of an Entropy Effect in Aqueous Solution

Ahmadi, ShidehQueen’s University

Monday Theoretical Insights to Glycerol
Adsorption on
-NiOOH Surface

Miranda Quintana, RamonUniversity of

Friday New Coupled Cluster, Geminals, and
Seniority-Based Wavefunctions for Strongly Correlated Systems

A. Abu-Saleh, AbdMemorial University

Wednesday High Throughput Virtual Screening
for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein

Raj Chukka, PrakashUniversity of

Tuesday Studying the Interactions between
Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and

Ananchenko, AnnaUniversity of Ottawa

Tuesday Arachidonic Acid Interactions with
Human Acid-Sensing Ion Channel 3

Mora Gomez, VictorUniversity of

Thursday Uncovering Halide Mixing and
Octahedral Dynamics in Cs2SnX6 by Multinuclear Magnetic
Resonance Spectroscopy

Ayati, AmirUniversity of New Brunswick

Friday Generator Coordinate Method for Electronic

Bhattacharya, LabanyaIndian Institute of Technology (Indian School of

Thursday Pechmann Dye Analogues Based Small
Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial
Charge Recombination

Boychuk, BrianaUniversity of Calgary

Tuesday An Assessment of DFT Methods for
Structure Prediction of Metal–Nucleic Acid Interactions

Bushnell, EricBrandon University

Wednesday The Chemistry of Metal-Diselenolene

Carpio-Martínez, PabloUniversity of Alberta

Wednesday Importance of Quantum Bath Sampling
on Heat Transport in a Model Single-Molecule Junction

Choueiri, Rachelle M.University of Guelph

Monday Elucidating Ammonia
Electrooxidation Reaction Mechanisms on
Surfaces with Density Functional Theory

Chuang, ChernUniversity of Toronto

Monday Extreme Parametric Sensitivity in
the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin

Cuierrier, EtienneUniversité de Montréal

Wednesday Constructing and Representing
Exchange-Correlation Holes through Artificial Neural Networks

Kallullathil, SangeethQueen’s University

Wednesday Calculation of Vibrational Energy
Levels of Molecules Using a Tensor Method That Avoids Storing Large Vectors and

Devolder, AdrienUniversity of Toronto

Monday Complete Quantum Coherent Control
of Ultracold Molecular Collisions

Dunn, TimothyUniversity of Florida

Friday Evaluation of Extended Similarity
Indices for Molecule Similarity and Chemical Similarity Networks

Elayan, Ismael A.University of Manitoba and University of Alberta

Monday Tackling the Static Correlation
Challenge with the
NO Method

Fiser, BélaUniversity of Miskolc

Thursday Formation of Organic Species in
Space – A Case Study of Acetamide

Fournier, RenéYork University

Friday BaF@Ar and the Electron Electric
Dipole Moment

Gaebler, HeatherWilfrid Laurier University

Monday Engineering Gold Superatoms with
Electron Withdrawing Ligands

Gonçalves, Tiago J.University of Calgary

Monday Methane Activation on α-Fe2O3:
A DFT Study

Guljas, AndreaUniversity of Toronto

Tuesday Energetics of ππ Stacking Interactions: Implications in the Phase
Separation of Intrinsically Disordered Proteins

Hu, HangConcordia University

Thursday Quantum Chemical Simulation of Materials
Phase Transition under High Pressure and Temperature Conditions

Jeong, RebeccaUniversity of Lethbridge

Tuesday A Computational Investigation of
Tobacco Smoke Induced DNA Phosphate Modifications

Jin, QiuUniversity of Calgary

Monday Unraveling Active Sites in
Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis

Jodaeeasl, NazliConcordia University

Tuesday Density-Functional Theory
Investigation of the Oxidation of Silicene on Graphitic Substrates

Kaadou, FouadDalhousie University

Thursday Improved Charge Transfer and
Barrier Lowering across a Au–MoS2 Interface through Insertion of a
Layered Ca2N Electride

Kabengele, TilasDalhousie University

Wednesday Study of Ultra-Low Friction in
Two-Dimensional Materials Using Density-Functional Theory

Kaliamurthi, SatyavaniConcordia University

Thursday Identifying Canadian Population
Allele-Specific Cytotoxic T Cell Epitopes for the Design of Therapeutic
Vaccines by Targeting the Fusion Glycoprotein of Human Respiratory Syncytial

Karabulut, SedatUniversity of Windsor

Thursday Investigation of Inhibition
Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study

Kaur, RajwinderUniversity of Lethbridge

Tuesday Investigation of the Phosphodiester
Cleavage Mechanism Catalyzed by the Metalloenzyme Endonuclease V Using a
Holistic Computational Approach

Dhalla, DavinderUniversity of

Tuesday Amino Acid Alphabet Distribution
Unveils Nature’s Laws of Protein Design

Kilgour, MichaelMcGill University

Tuesday E2EDNA: Automated Simulation
Protocol for DNA Aptamers with Small Analytes

Kim, JustinUniversity of Toronto

Tuesday Molecular Dynamics Simulations of
Protein Crystals

Klyshko, EugeneUniversity of Toronto

Tuesday LAWS: Local Alignment for Water
Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics

Krishnadas, AnirudhYork University

Thursday Energy Surface and Melting-Like
Transition Modeling in Clusters

Kwan, VictorUniversity of Western Ontario

Wednesday Computational Insight into the
Droplet-Ion Interactions

Lang, Robert A.University of Toronto

Monday Reducing the Resource Requirements
of Quantum Computing for Electronic Structure

Lee, EthanUniversity of Toronto

Wednesday The Conformational Space of the
SARS-CoV-2 Main Protease Active Site Loops Is Determined by Ligand Binding and
Interprotomer Allostery

Lefrançois-Gagnon, KevinLakehead University

Friday Towards Universal Substituent
Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis

Luo, SiweiUniversity of British Columbia

Friday Conservative Potentials for
Lattice-Like Coarse-Grained Schemes

MacDonell, Ryan J.National Research Council of Canada

Wednesday How to Direct Ultrafast
Photoisomerization with Substituents

Mansbach, Rachael A.Concordia University

Wednesday The SARS-CoV-2 Spike Variant D614G
Favors an Open Conformational State

Taimoory, SeyedehUniversity of
Michigan and University of Windsor

Thursday In Silico Ligand Design to Promote
Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended
Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials

Mayo, R. AlexDalhousie University

Wednesday Improved Quantitative
Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume

McFarlane, JamesUniversity of Lethbridge

Wednesday Cooperative Roles of RNA 2′
Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics

Murray, MakayUniversity of Lethbridge

Tuesday Broadening the Scope for Aptamer
In Silico Prediction of Optimal Aptamer Modifications

Nikkel, DylanUniversity of Lethbridge

Thursday Using MD and ONIOM Calculations to
Reveal the MutY Crosslinking Mechanism

Price, Alastair J. A.
Dalhousie University

Thursday The Effect of Base Density
Functional on the Performance of the Many-Body Dispersion Correction

Rauscher, SarahUniversity of Toronto

Tuesday All-Atom Simulations of Disordered
and Flexible Proteins

Raymond, NeilUniversity of Waterloo

Thursday Exploring the Use of Rewriting
Systems in Coupled-Cluster Theory

Reid, JoleneUniversity of British Columbia

Friday Quantitative Modeling Tools for
Prediction in Synthesis and Catalysis

Ren, YiUniversity of British Columbia

Wednesday Effects of pH on Ice Nucleation by Kaolinite

Romero-Montalvo, EduardoUniversity of British Columbia

Thursday Sampling and Analyzing Noncovalent
Interactions in Water Cluster–Organic Molecule Complexes

Roy, Pierre-Olivier
Université de Montréal

Wednesday A Dynamic Correlation Factor for
Multiconfiguration Density Functional Theory

Scheiber, HaydenUniversity of British Columbia

Monday DFT Analysis of the Relative
Stability of Lithium Halide Crystal Structures

Prabhakar, PreethiUniversity of

Friday In Silico Exploration of the
Structural Impact of Modifications on the Fine Structure of tRNA via MD

Selvaraj, GurudeebanConcordia University

Tuesday Identification of Vitamin D
Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening
and Molecular Docking Studies

Sharma, SiddhantBlue Marble Space Institute of Science

Thursday Stimulating Prebiotic Autocatalytic
Chemical Reaction Networks through Automated Approaches

Shewaga, SilvijaWilfrid Laurier University

Monday Hydrogen Atom Transfer in Coinage
Metal Cluster Complexes: A Density Functional Theory Study

Amin, KaziUniversity of

Wednesday Improved Monovalent Ion-Carboxylate
Interactions in the Drude Polarizable Force Field Using QM and MD Calculations

Siahrostami, SamiraUniversity of Calgary

Monday Waste to an Asset, Synthesis of
Ammonia from Nitrate Reduction

Simine, LenaMcGill University

Monday Modelling 2D Amorphous Materials:
The Curious Case of Monolayer Amorphous Carbon

Singh, BimaldeepUniversity of Lethbridge

Tuesday Molecular Features of Modification
Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics

Soni, AbhishekUniversity of British Columbia

Wednesday Probing Heterogeneous Ice
Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations

Dwadasi, BalaramaUniversity of

Tuesday Osmotic Pressure Calculations
Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters

Takyi, NathaniaUniversity of Lethbridge

Tuesday Sequence Context Effects on the
Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks

Tatarchuk, Stephen W.University of Guelph

Thursday Inductive Effects in Cobalt-Doped
Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation

Teruel, NatáliaUniversité de Montréal

Wednesday High Throughput Evaluation of
SARS-CoV-2 Spike Protein Variants Using Conformational State Dynamics

Voznyy, OleksandrUniversity of Toronto Scarborough

Monday Improving Lead Halide Perovskite
Stability Using Doping and Alloying

Wang, ZihengMcGill University

Monday Surface Pattern Formation in Chiral
Liquid Crystals: From Self-Assembly to Egg Carton Architectures

Wang, ZhiboUniversity of Toronto

Thursday Facet‐Oriented Coupling for
Quantum Dot Photodetectors

Weatherby, Joseph A.Dalhousie University

Thursday Benchmarking Free-Energy
Corrections in Molecular Crystals from Density-Functional Theory

Xiang, JianUniversity of Calgary

Thursday Organic Solar Cells Based on π-Conjugated Semiconductors: The
Binary PM6:Y6 Mixture as a Case Study

Xibo, FengDalhousie University

Monday Cost-Efficient Modeling of
Polymorph- and Coformer-Dependent Solid-State Photoluminescence

Yen, Tzu-ChingUniversity of Toronto

Monday Measurement optimization in the
Variational Quantum Eigensolver method of quantum computing

Zeng, TobyYork University

Monday Vibronic and Spin-Orbit Vibronic
Hamiltonian Formalism for Axial Symmetries

Zhu, XiaodanMcGill University

Monday DFT Study of Stability Limits and
Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme
Pressure Conditions