speakers

Abdulrahman, Mukadam – University of Regina

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

Ahmadi, Shideh – Queen’s University

Monday – Theoretical Insights to Glycerol
Adsorption on ∆-NiOOH Surface

Alain
Miranda Quintana, Ramon – University of
Florida

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

Al-Aziz
A. Abu-Saleh, Abd – Memorial University

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

Amruth
Raj Chukka, Prakash – University of
Lethbridge

Tuesday – Studying the Interactions between
Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and
eIF4E

Ananchenko, Anna – University of Ottawa

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

Arturo
Mora Gomez, Victor – University of
Alberta

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

Ayati, Amir – University of New Brunswick

Friday – Generator Coordinate Method for Electronic
Structure

Bhattacharya, Labanya – Indian Institute of Technology (Indian School of
Mines)

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

Boychuk, Briana – University of Calgary

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

Bushnell, Eric – Brandon University

Wednesday – The Chemistry of Metal-Diselenolene
Complexes

Carpio-Martínez, Pablo – University 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 ∆-Ni(OH)2/NiOOH
Surfaces with Density Functional Theory

Chuang, Chern – University of Toronto

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

Cuierrier, Etienne – Université de Montréal

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

Das
Kallullathil, Sangeeth – Queen’s University

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

Devolder, Adrien – University of Toronto

Monday – Complete Quantum Coherent Control
of Ultracold Molecular Collisions

Dunn, Timothy – University 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, Béla – University of Miskolc

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

Fournier, René – York University

Friday – BaF@Ar and the Electron Electric
Dipole Moment

Gaebler, Heather – Wilfrid 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, Andrea – University of Toronto

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

Hu, Hang – Concordia University

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

Jeong, Rebecca – University of Lethbridge

Tuesday – A Computational Investigation of
Tobacco Smoke Induced DNA Phosphate Modifications

Jin, Qiu – University of Calgary

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

Jodaeeasl, Nazli – Concordia University

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

Kaadou, Fouad – Dalhousie University

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

Kabengele, Tilas – Dalhousie University

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

Kaliamurthi, Satyavani – Concordia 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
Virus

Karabulut, Sedat – University of Windsor

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

Kaur, Rajwinder – University of Lethbridge

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

Kaur
Dhalla, Davinder – University of
Lethbridge

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

Kilgour, Michael – McGill University

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

Kim, Justin – University of Toronto

Tuesday – Molecular Dynamics Simulations of
Protein Crystals

Klyshko, Eugene – University of Toronto

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

Krishnadas, Anirudh – York University

Thursday – Energy Surface and Melting-Like
Transition Modeling in Clusters

Kwan, Victor – University 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, Ethan – University 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, Kevin – Lakehead University

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

Luo, Siwei – University 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

Maryamdokht
Taimoory, Seyedeh – University 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. Alex – Dalhousie University

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

McFarlane, James – University of Lethbridge

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

Murray, Makay – University of Lethbridge

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

Nikkel, Dylan – University 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, Sarah – University of Toronto

Tuesday – All-Atom Simulations of Disordered
and Flexible Proteins

Raymond, Neil – University of Waterloo

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

Reid, Jolene – University of British Columbia

Friday – Quantitative Modeling Tools for
Prediction in Synthesis and Catalysis

Ren, Yi – University of British Columbia

Wednesday – Effects of pH on Ice Nucleation by Kaolinite

Romero-Montalvo, Eduardo – University 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, Hayden – University of British Columbia

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

Seelam
Prabhakar, Preethi – University of
Lethbridge

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

Selvaraj, Gurudeeban – Concordia University

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

Sharma, Siddhant – Blue Marble Space Institute of Science

Thursday – Stimulating Prebiotic Autocatalytic
Chemical Reaction Networks through Automated Approaches

Shewaga, Silvija – Wilfrid Laurier University

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

Shudipto
Amin, Kazi – University of
Calgary

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

Siahrostami, Samira – University of Calgary

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

Simine, Lena – McGill University

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

Singh, Bimaldeep – University of Lethbridge

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

Soni, Abhishek – University of British Columbia

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

Sridhar
Dwadasi, Balarama – University of
Calgary

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

Takyi, Nathania – University 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, Natália – Université de Montréal

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

Voznyy, Oleksandr – University of Toronto Scarborough

Monday – Improving Lead Halide Perovskite
Stability Using Doping and Alloying

Wang, Ziheng – McGill University

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

Wang, Zhibo – University 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, Jian – University of Calgary

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

Xibo, Feng – Dalhousie University

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

Yen, Tzu-Ching – University of Toronto

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

Zeng, Toby – York University

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

Zhu, Xiaodan – McGill University

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