Program

The abstracts pop-up when clicking on a title in the below schedule or on a name in the speaker list (button above)

Pacific

Mountain

Central

Eastern

Atlantic

Newfoundland

Pacific

Mountain

Central

Eastern

Atlantic

Newfoundland

Monday	Tuesday			Wednesday	Thursday			Friday
		Monday, July 19, 2021
7:50–8:00		Opening Remarks: Alex Brown
8:00–8:40		Session Chair: Alex Brown	Invited Speaker: Toby Zeng York University Vibronic and Spin-Orbit Vibronic Hamiltonian Formalism for Axial Symmetries
8:40–9:00			Chern Chuang University of Toronto Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin
9:00–9:20		Coffee Break
Parallel Sessions
9:20–9:40		Session Chair: Alastair Price	Hayden O. Scheiber University of British Columbia DFT Analysis of the Relative Stability of Lithium Halide Crystal Structures			Session Chair: Stijn de Baerdemacker	Tzu-Ching Yen University of Toronto Measurement optimization in the Variational Quantum Eigensolver Method of Quantum Computing
9:40–10:00			Silvija Shewaga Wilfrid Laurier U Hydrogen Atom Transfer in Coinage Metal Cluster Complexes: A Density Functional Theory Study				Robert A. Lang University of Toronto Reducing the Resource Requirements of Quantum Computing for Electronic Structure
10:00–10:20			Heather Gaebler Wilfrid Laurier University Engineering Gold Superatoms with Electron Withdrawing Ligands				Adrien Devolder University of Toronto Complete Quantum Coherent Control of Ultracold Molecular Collisions
10:20–10:40			Feng Xibo Dalhousie University Cost-Efficient Modeling of Polymorph- and Coformer-dependent Solid-state Photoluminescence				Ismael A. Elayan University of Alberta Tackling the Static Correlation Challenge with the ΔNO Method
10:40–11:00		Coffee Break
11:00–11:30		Session Chair: Mehdi Shamekhi	Oleksandr Voznyy University of Toronto Improving Lead Halide Perovskite Stability Using Doping and Alloying
11:30–12:00			Rachelle M. Choueiri University of Guelph Elucidating Ammonia Electrooxidation Reaction Mechanisms on Β–Ni(OH)₂/Niooh Surfaces with Density Functional Theory
12:00–12:10		Coffee Break
Parallel Sessions
12:10–12:30		Session Chair: Mehdi Shamekhi	Samira Siahrostami University of Calgary Waste to an asset, Synthesis of Ammonia from Nitrate Reduction			Session Chair: Negin Razavilar	Ziheng Wang McGill University Surface Pattern Formation in Chiral Liquid Crystals: From Self-Assembly to Egg Carton Architectures
12:30–12:50			Shideh Ahmadi Queens University Theoretical insights to Glycerol Adsorption on β–NiOOH Surface				Xiaodan Zhu McGill University DFT Study of Stability Limits and Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme Pressure Conditions
12:50–13:10			Qiu Jin University of Calgary Unraveling Active Sites in Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis				Tiago J. Goncalves University of Calgary Methane Activation on ⍺-Fe₂O₃: A DFT Study
		Tuesday, July 20, 2021
8:00–9:00		Panel: Transitioning to and Working in Industry Session Chairs: Negin Razavilar and Anita Rágyanszki
9:00–9:20		Coffee Break
Parallel Sessions
9:20–9:40		Session Chair: Mayuri Gupta	Michael Kilgour McGill University E2EDNA: Automated Simulation Protocol for DNA Aptamers with Small Analytes			Session Chair: Anita Rágyanszki	Rajwinder Kaur University of Lethbridge Investigation of the Phosphodiester Cleavage Mechanism Catalyzedy by the Metalloenzyme Endonuclease V Using a Holistic Computational Approach
9:40–10:00			Makay Murray University of Lethbridge Broadening the Scope for Aptamer Binding: in silico Prediction of Optimal Aptamer Modifications				Balarama Sridhar Dwadasi University of Calgary Osmotic Pressure Calculations Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters
10:00–10:40			Invited Speaker: Sarah Rauscher University of Toronto All-Atom Simulations of Disordered and Flexible Proteins
10:40–11:00		Coffee Break
11:00–11:30		Session Chair: Anita Rágyanszki	Prakash Amruth Raj Chukka University of Lethbridge Studying the Interactions between Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and eIF4E
			Gurudeeban Selvaraj Concordia University Identification Of Vitamin D Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening and Molecular Docking Studies
			Eugene Klyshko University of Toronto LAWS: Local Alignment for Water Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics Simulations
			Justin Kim University of Toronto Molecular Dynamics Simulations of Protein Crystals
			Rebecca Jeong University of Lethbridge A Computational Investigation of Tobacco Smoke Induced DNA Phosphate Modifications
			Nazli Jodaeeasl Concordia University Density-Functional Theory Investigation of the Oxidation of Silicene on Graphitic Substrates
11:30–12:00			Discussions with Speed Talk Speakers
12:00–12:30		Session Chair: Mayuri Gupta	Briana Boychuk University of Lethbridge An Assessment of DFT Methods for Structure Prediction of Metal–Nucleic Acid Interactions
			Nathania Takyi University of Lethbridge Sequence Context Effects on the Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks
			Anna Ananchenko University of Ottawa Arachidonic Acid Interactions with Human Acid-Sensing Ion Channel 3
			Andrea Guljas University of Toronto Energetics of π-π Stacking Interactions: Implications in the Phase Separation of Intrinsically Disordered Proteins
			Bimaldeep Singh University of Lethbridge Molecular Features of Modification Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics Study
			Davinder Kaur Dhalla University of Lethbridge Amino Acid Alphabet Distribution Unveils Nature’s Laws of Protein Design
12:30–13:00			Discussions with Speed Talk Speakers
		Wednesday, July 21, 2021
8:00–8:40		Session Chair: Mohamed Aboelnga	Invited Speaker: Eric Bushnell Brandon University The Chemistry of Metal-Diselenolene Complexes
8:40–9:00			Ryan J. MacDonell National Research Council of Canada How to Direct Ultrafast Photoisomerization with Substituents
9:00–9:20		Coffee Break
Parallel Sessions
9:20–9:40		Session Chair: Aziz Abusaleh	James McFarlane University of Lethbridge Cooperative Roles of RNA 2′ Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics			Session Chair: Ismael Elayan	Coffee Break
9:40–10:00			Abd Al-Aziz A. Abu-Saleh Memorial University High Throughput Virtual Screening for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein				Sangeeth Das Kallullathil Queen’s University Calculation of Vibrational Energy Levels of Molecules Using a Tensor Method that Avoids Storing Large Vectors and Matrices
10:00–10:20			Ethan Lee University of Toronto The Conformational Space of the SARS-Cov-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery				Etienne Cuierrier University de Montréal Constructing and Representing Exchange-Correlation Holes through Artificial Neural Networks
10:20–10:40			Kazi Shudipto Amin University of Lethbridge Improved Monovalent Ion-Carboxylate Interactions in the Drude Polarizable Force Field Using QM and MD Calculations				Pablo Carpio-Martínez University of Alberta Importance of Quantum Bath Sampling on Heat Transport in a Model Single-Molecule Junction
10:40–11:00		Coffee Break
11:00–11:30		Session Chair: Aziz Abusaleh	Rachael A. Mansbach Concordia University The SARS-CoV-2 Spike Variant D614G Favors an Open Conformational State
11:30–12:00			Natália Teruel University de Montréal High Throughput Evaluation of SARS-Cov-2 Spike Protein Variants Using Conformational State Dynamics
12:00–12:10		Coffee Break
Parallel Sessions
12:10–12:30		Session Chair: Negin Razavilar	Abhishek Soni University of British Columbia Probing Heterogeneous Ice Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations			Session Chair: Ismael Elayan	Pierre-Olivier Roy University de Montréal A Dynamic Correlation Factor for Multiconfiguration Density Functional Theory
12:30–12:50			Yi Ren University of British Columbia Effects of pH on Ice Nucleation by Kaolinite				Tilas Kabengele Dalhousie University Study of Ultra-low Friction in Two-Dimensional Materials using Density-Functional Theory
12:50–13:10			R. Alex Mayo Dalhousie University Improved Quantitative Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume Correction				Mukadam Abdulrahman University of Regina Chelate Effect: Quantum Chemical Modelling of an Entropy Effect in Aqueous Solution
		Thursday, July 22, 2021
8:00–9:00		Panel: *Equity, Diversity and Inclusion in Theoretical and Computational Chemistry* Session Chairs: Briana Boychuk and Alex Brown
9:00–9:20		Coffee Break
Parallel Sessions
9:20–9:40		Session Chair: Ryan Johannson	Hang Hu Concordia University Quantum Chemical Simulation of Materials Phase Transition under High Pressure and Temperature Conditions			Session Chair: Negin Razavilar	Victor Kwan University of Western Ontario Computational Insight into the Droplet-Ion Interactions
9:40–10:00			Béla Fiser University of Miskolc Formation of Organic Species in Space – A Case Study of Acetamide				Fouad Kaadou Dalhousie University Improved Charge Transfer and Barrier Lowering across a Au–MoS₂ Interface through Insertion of a Layered Ca₂N Electride
10:00–10:40			Invited Speaker: Lena Simine McGill University Modelling 2D Amorphous Materials: The Curious Case of Monolayer Amorphous Carbon
10:40–11:00		Coffee Break
11:00–11:30		Session Chair: Alastair Price	Siddhant Sharma Blue Marble Space Institute of Science Stimulating Prebiotic Autocatalytic Chemical Reaction Networks through Automated Approaches
			Seyedeh Maryamdokht Taimoory University of Michigan In Silico Ligand Design to Promote Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials
			Satyavani Kaliamurthi Concordia University 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
			Dylan Nikkel University of Lethbridge Using MD and ONIOM Calculations to Reveal the MutY Crosslinking Mechanism
			Sedat Karabulut University of Windor A Investigation of Inhibition Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study
11:30–12:00			Discussions with Speed Talk Speakers
12:00–12:30		Session Chair: Amir Ayati	Eduardo Romero-Montalvo University of British Columbia Sampling and Analyzing Noncovalent Interactions in Water Cluster–Organic Molecule Complexes
			Alastair J. A. Price Dalhousie University The Effect of Base Density Functional on the Performance of the Many-Body Dispersion Correction
			Joseph A. Weatherby Dalhousie University Benchmarking Free-Energy Corrections in Molecular Crystals from Density-Functional Theory
			Neil Raymond University of Waterloo Exploring the Use of Rewriting Systems in Coupled-Cluster Theory
			Stephen W. Tatarchuk University of Guelph Inductive Effects in Cobalt-Doped Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation
12:30–13:00			Discussions with Speed Talk Speakers
13:00–13:30			Jian Xiang University of Calgary Organic Solar Cells Based on π-Conjugated Semiconductors: The Binary PM6:Y6 Mixture as a Case Study
			Labanya Bhattacharya University of Alberta Pechmann Dye Analogues Based Small Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial Charge Recombination
			Victor Arturo Mora Gomez University of Alberta Uncovering Halide Mixing and Octahedral Dynamics in Cs₂SnX₆ by Multinuclear Magnetic Resonance Spectroscopy
			Zhibo Wang University of Toronto Facet‐Oriented Coupling for Quantum Dot Photodetectors
			Anirudh Krishnadas York University Energy Surface and Melting-Like Transition Modeling in Clusters
13:30–14:00			Discussions with Speed Talk Speakers
15:00–17:00		Virtual Social Gathering
		Friday, July 23, 2021
8:00–8:40		Session Chair: Ryan Johannson	Invited Speaker: Jolene Reid University of British Columbia Quantitative Modeling Tools for Prediction in Synthesis and Catalysis
8:40–9:00			Kevin Lefrançois-Gagnon Lakehead University Towards Universal Substituent Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis
9:00–9:20		Coffee Break
9:20–9:40		Session Chair: Aziz Abusaleh	Siwei Luo University of British Columbia Conservative Potentials for Lattice-Like Coarse-Grained Schemes
9:40–10:00			René Fournier York University BaF@Ar and the Electron Electric Dipole Moment
10:00–10:20			Amir Ayati University of New Brunswick Generator Coordinate Method for Electronic Structure
10:20–10:40			Timothy Dunn University of Florida Evaluation of Extended Similarity Indices for Molecule Similarity and Chemical Similarity Networks
10:40–11:00		Coffee Break
11:00–11:30		Session Chair: Alex Brown	Preethi Seelam Prabhakar University of Lethbridge In Silico Exploration of the Structural Impact of Modifications on the Fine Structure of tRNA via MD Simulations
11:30–12:00			Ramon Alain Miranda Quintana University of Florida New Coupled Cluster, Geminals, and Seniority-Based Wavefunctions for Strongly Correlated Systems
12:00–12:15		Closing Remarks: Alex Brown

Monday	Tuesday			Wednesday	Thursday			Friday
		Monday, July 19, 2021
8:50–9:00		Opening Remarks: Alex Brown
9:00–9:40		Session Chair: Alex Brown	Invited Speaker: Toby Zeng York University Vibronic and Spin-Orbit Vibronic Hamiltonian Formalism for Axial Symmetries
9:40–10:00			Chern Chuang University of Toronto Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin
10:00–10:20		Coffee Break
Parallel Sessions
10:20–10:40		Session Chair: Alastair Price	Hayden O. Scheiber University of British Columbia DFT Analysis of the Relative Stability of Lithium Halide Crystal Structures			Session Chair: Stijn de Baerdemacker	Tzu-Ching Yen University of Toronto Measurement optimization in the Variational Quantum Eigensolver Method of Quantum Computing
10:40–11:00			Silvija Shewaga Wilfrid Laurier U Hydrogen Atom Transfer in Coinage Metal Cluster Complexes: A Density Functional Theory Study				Robert A. Lang University of Toronto Reducing the Resource Requirements of Quantum Computing for Electronic Structure
11:00–11:20			Heather Gaebler Wilfrid Laurier University Engineering Gold Superatoms with Electron Withdrawing Ligands				Adrien Devolder University of Toronto Complete Quantum Coherent Control of Ultracold Molecular Collisions
11:20–11:40			Feng Xibo Dalhousie University Cost-Efficient Modeling of Polymorph- and Coformer-dependent Solid-state Photoluminescence				Ismael A. Elayan University of Alberta Tackling the Static Correlation Challenge with the ΔNO Method
11:40–12:00		Coffee Break
12:00–12:30		Session Chair: Mehdi Shamekhi	Oleksandr Voznyy University of Toronto Improving Lead Halide Perovskite Stability Using Doping and Alloying
12:30–13:00			Rachelle M. Choueiri University of Guelph Elucidating Ammonia Electrooxidation Reaction Mechanisms on Β–Ni(OH)₂/Niooh Surfaces with Density Functional Theory
13:00–13:10		Coffee Break
Parallel Sessions
13:10–13:30		Session Chair: Mehdi Shamekhi	Samira Siahrostami University of Calgary Waste to an asset, Synthesis of Ammonia from Nitrate Reduction			Session Chair: Negin Razavilar	Ziheng Wang McGill University Surface Pattern Formation in Chiral Liquid Crystals: From Self-Assembly to Egg Carton Architectures
13:30–13:50			Shideh Ahmadi Queens University Theoretical insights to Glycerol Adsorption on β–NiOOH Surface				Xiaodan Zhu McGill University DFT Study of Stability Limits and Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme Pressure Conditions
13:50–14:10			Qiu Jin University of Calgary Unraveling Active Sites in Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis				Tiago J. Goncalves University of Calgary Methane Activation on ⍺-Fe₂O₃: A DFT Study
		Tuesday, July 20, 2021
9:00–10:00		Panel: Transitioning to and Working in Industry Session Chairs: Negin Razavilar and Anita Rágyanszki
10:00–10:20		Coffee Break
Parallel Sessions
10:20–10:40		Session Chair: Mayuri Gupta	Michael Kilgour McGill University E2EDNA: Automated Simulation Protocol for DNA Aptamers with Small Analytes			Session Chair: Anita Rágyanszki	Rajwinder Kaur University of Lethbridge Investigation of the Phosphodiester Cleavage Mechanism Catalyzedy by the Metalloenzyme Endonuclease V Using a Holistic Computational Approach
10:40–11:00			Makay Murray University of Lethbridge Broadening the Scope for Aptamer Binding: in silico Prediction of Optimal Aptamer Modifications				Balarama Sridhar Dwadasi University of Calgary Osmotic Pressure Calculations Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters
11:00–11:40			Invited Speaker: Sarah Rauscher University of Toronto All-Atom Simulations of Disordered and Flexible Proteins
11:40–12:00		Coffee Break
12:00–12:30		Session Chair: Anita Rágyanszki	Prakash Amruth Raj Chukka University of Lethbridge Studying the Interactions between Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and eIF4E
			Gurudeeban Selvaraj Concordia University Identification Of Vitamin D Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening and Molecular Docking Studies
			Eugene Klyshko University of Toronto LAWS: Local Alignment for Water Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics Simulations
			Justin Kim University of Toronto Molecular Dynamics Simulations of Protein Crystals
			Rebecca Jeong University of Lethbridge A Computational Investigation of Tobacco Smoke Induced DNA Phosphate Modifications
			Nazli Jodaeeasl Concordia University Density-Functional Theory Investigation of the Oxidation of Silicene on Graphitic Substrates
12:30–13:00			Discussions with Speed Talk Speakers
13:00–13:30		Session Chair: Mayuri Gupta	Briana Boychuk University of Lethbridge An Assessment of DFT Methods for Structure Prediction of Metal–Nucleic Acid Interactions
			Nathania Takyi University of Lethbridge Sequence Context Effects on the Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks
			Anna Ananchenko University of Ottawa Arachidonic Acid Interactions with Human Acid-Sensing Ion Channel 3
			Andrea Guljas University of Toronto Energetics of π-π Stacking Interactions: Implications in the Phase Separation of Intrinsically Disordered Proteins
			Bimaldeep Singh University of Lethbridge Molecular Features of Modification Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics Study
			Davinder Kaur Dhalla University of Lethbridge Amino Acid Alphabet Distribution Unveils Nature’s Laws of Protein Design
13:30–14:00			Discussions with Speed Talk Speakers
		Wednesday, July 21, 2021
9:00–9:40		Session Chair: Mohamed Aboelnga	Invited Speaker: Eric Bushnell Brandon University The Chemistry of Metal-Diselenolene Complexes
9:40–10:00			Ryan J. MacDonell National Research Council of Canada How to Direct Ultrafast Photoisomerization with Substituents
10:00–10:20		Coffee Break
Parallel Sessions
10:20–10:40		Session Chair: Aziz Abusaleh	James McFarlane University of Lethbridge Cooperative Roles of RNA 2′ Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics			Session Chair: Ismael Elayan	Coffee Break
10:40–11:00			Abd Al-Aziz A. Abu-Saleh Memorial University High Throughput Virtual Screening for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein				Sangeeth Das Kallullathil Queen’s University Calculation of Vibrational Energy Levels of Molecules Using a Tensor Method that Avoids Storing Large Vectors and Matrices
11:00–11:20			Ethan Lee University of Toronto The Conformational Space of the SARS-Cov-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery				Etienne Cuierrier University de Montréal Constructing and Representing Exchange-Correlation Holes through Artificial Neural Networks
11:20–11:40			Kazi Shudipto Amin University of Lethbridge Improved Monovalent Ion-Carboxylate Interactions in the Drude Polarizable Force Field Using QM and MD Calculations				Pablo Carpio-Martínez University of Alberta Importance of Quantum Bath Sampling on Heat Transport in a Model Single-Molecule Junction
11:40–12:00		Coffee Break
12:00–12:30		Session Chair: Aziz Abusaleh	Rachael A. Mansbach Concordia University The SARS-CoV-2 Spike Variant D614G Favors an Open Conformational State
12:30–13:00			Natália Teruel University de Montréal High Throughput Evaluation of SARS-Cov-2 Spike Protein Variants Using Conformational State Dynamics
13:00–13:10		Coffee Break
Parallel Sessions
13:10–13:30		Session Chair: Negin Razavilar	Abhishek Soni University of British Columbia Probing Heterogeneous Ice Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations			Session Chair: Ismael Elayan	Pierre-Olivier Roy University de Montréal A Dynamic Correlation Factor for Multiconfiguration Density Functional Theory
13:30–13:50			Yi Ren University of British Columbia Effects of pH on Ice Nucleation by Kaolinite				Tilas Kabengele Dalhousie University Study of Ultra-low Friction in Two-Dimensional Materials using Density-Functional Theory
13:50–14:10			R. Alex Mayo Dalhousie University Improved Quantitative Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume Correction				Mukadam Abdulrahman University of Regina Chelate Effect: Quantum Chemical Modelling of an Entropy Effect in Aqueous Solution
		Thursday, July 22, 2021
9:00–10:00		Panel: *Equity, Diversity and Inclusion in Theoretical and Computational Chemistry* Session Chairs: Briana Boychuk and Alex Brown
10:00–10:20		Coffee Break
Parallel Sessions
10:20–10:40		Session Chair: Ryan Johannson	Hang Hu Concordia University Quantum Chemical Simulation of Materials Phase Transition under High Pressure and Temperature Conditions			Session Chair: Negin Razavilar	Victor Kwan University of Western Ontario Computational Insight into the Droplet-Ion Interactions
10:40–11:00			Béla Fiser University of Miskolc Formation of Organic Species in Space – A Case Study of Acetamide				Fouad Kaadou Dalhousie University Improved Charge Transfer and Barrier Lowering across a Au–MoS₂ Interface through Insertion of a Layered Ca₂N Electride
11:00–11:40			Invited Speaker: Lena Simine McGill University Modelling 2D Amorphous Materials: The Curious Case of Monolayer Amorphous Carbon
11:40–12:00		Coffee Break
12:00–12:30		Session Chair: Alastair Price	Siddhant Sharma Blue Marble Space Institute of Science Stimulating Prebiotic Autocatalytic Chemical Reaction Networks through Automated Approaches
			Seyedeh Maryamdokht Taimoory University of Michigan In Silico Ligand Design to Promote Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials
			Satyavani Kaliamurthi Concordia University 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
			Dylan Nikkel University of Lethbridge Using MD and ONIOM Calculations to Reveal the MutY Crosslinking Mechanism
			Sedat Karabulut University of Windor A Investigation of Inhibition Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study
12:30–13:00			Discussions with Speed Talk Speakers
13:00–13:30		Session Chair: Amir Ayati	Eduardo Romero-Montalvo University of British Columbia Sampling and Analyzing Noncovalent Interactions in Water Cluster–Organic Molecule Complexes
			Alastair J. A. Price Dalhousie University The Effect of Base Density Functional on the Performance of the Many-Body Dispersion Correction
			Joseph A. Weatherby Dalhousie University Benchmarking Free-Energy Corrections in Molecular Crystals from Density-Functional Theory
			Neil Raymond University of Waterloo Exploring the Use of Rewriting Systems in Coupled-Cluster Theory
			Stephen W. Tatarchuk University of Guelph Inductive Effects in Cobalt-Doped Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation
13:30–14:00			Discussions with Speed Talk Speakers
14:00–14:30			Jian Xiang University of Calgary Organic Solar Cells Based on π-Conjugated Semiconductors: The Binary PM6:Y6 Mixture as a Case Study
			Labanya Bhattacharya University of Alberta Pechmann Dye Analogues Based Small Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial Charge Recombination
			Victor Arturo Mora Gomez University of Alberta Uncovering Halide Mixing and Octahedral Dynamics in Cs₂SnX₆ by Multinuclear Magnetic Resonance Spectroscopy
			Zhibo Wang University of Toronto Facet‐Oriented Coupling for Quantum Dot Photodetectors
			Anirudh Krishnadas York University Energy Surface and Melting-Like Transition Modeling in Clusters
14:30–14:00			Discussions with Speed Talk Speakers
16:00–18:00		Virtual Social Gathering
		Friday, July 23, 2021
9:00–9:40		Session Chair: Ryan Johannson	Invited Speaker: Jolene Reid University of British Columbia Quantitative Modeling Tools for Prediction in Synthesis and Catalysis
9:40–10:00			Kevin Lefrançois-Gagnon Lakehead University Towards Universal Substituent Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis
10:00–10:20		Coffee Break
10:20–10:40		Session Chair: Aziz Abusaleh	Siwei Luo University of British Columbia Conservative Potentials for Lattice-Like Coarse-Grained Schemes
10:40–11:00			René Fournier York University BaF@Ar and the Electron Electric Dipole Moment
11:00–11:20			Amir Ayati University of New Brunswick Generator Coordinate Method for Electronic Structure
11:20–11:40			Timothy Dunn University of Florida Evaluation of Extended Similarity Indices for Molecule Similarity and Chemical Similarity Networks
11:40–12:00		Coffee Break
12:00–12:30		Session Chair: Alex Brown	Preethi Seelam Prabhakar University of Lethbridge In Silico Exploration of the Structural Impact of Modifications on the Fine Structure of tRNA via MD Simulations
12:30–13:00			Ramon Alain Miranda Quintana University of Florida New Coupled Cluster, Geminals, and Seniority-Based Wavefunctions for Strongly Correlated Systems
13:00–13:15		Closing Remarks: Alex Brown

Monday	Tuesday			Wednesday	Thursday			Friday
		Monday, July 19, 2021
9:50–10:00		Opening Remarks: Alex Brown
10:00–10:40		Session Chair: Alex Brown	Invited Speaker: Toby Zeng York University Vibronic and Spin-Orbit Vibronic Hamiltonian Formalism for Axial Symmetries
10:40–11:00			Chern Chuang University of Toronto Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin
11:00–11:20		Coffee Break
Parallel Sessions
11:20–11:40		Session Chair: Alastair Price	Hayden O. Scheiber University of British Columbia DFT Analysis of the Relative Stability of Lithium Halide Crystal Structures			Session Chair: Stijn de Baerdemacker	Tzu-Ching Yen University of Toronto Measurement optimization in the Variational Quantum Eigensolver Method of Quantum Computing
11:40–12:00			Silvija Shewaga Wilfrid Laurier U Hydrogen Atom Transfer in Coinage Metal Cluster Complexes: A Density Functional Theory Study				Robert A. Lang University of Toronto Reducing the Resource Requirements of Quantum Computing for Electronic Structure
12:00–12:20			Heather Gaebler Wilfrid Laurier University Engineering Gold Superatoms with Electron Withdrawing Ligands				Adrien Devolder University of Toronto Complete Quantum Coherent Control of Ultracold Molecular Collisions
12:20–12:40			Feng Xibo Dalhousie University Cost-Efficient Modeling of Polymorph- and Coformer-dependent Solid-state Photoluminescence				Ismael A. Elayan University of Alberta Tackling the Static Correlation Challenge with the ΔNO Method
12:40–13:00		Coffee Break
13:00–13:30		Session Chair: Mehdi Shamekhi	Oleksandr Voznyy University of Toronto Improving Lead Halide Perovskite Stability Using Doping and Alloying
13:30–14:00			Rachelle M. Choueiri University of Guelph Elucidating Ammonia Electrooxidation Reaction Mechanisms on Β–Ni(OH)₂/Niooh Surfaces with Density Functional Theory
14:00–14:10		Coffee Break
Parallel Sessions
14:10–14:30		Session Chair: Mehdi Shamekhi	Samira Siahrostami University of Calgary Waste to an asset, Synthesis of Ammonia from Nitrate Reduction			Session Chair: Negin Razavilar	Ziheng Wang McGill University Surface Pattern Formation in Chiral Liquid Crystals: From Self-Assembly to Egg Carton Architectures
14:30–14:50			Shideh Ahmadi Queens University Theoretical insights to Glycerol Adsorption on β–NiOOH Surface				Xiaodan Zhu McGill University DFT Study of Stability Limits and Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme Pressure Conditions
14:50–15:10			Qiu Jin University of Calgary Unraveling Active Sites in Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis				Tiago J. Goncalves University of Calgary Methane Activation on ⍺-Fe₂O₃: A DFT Study
		Tuesday, July 20, 2021
10:00–11:00		Panel: Transitioning to and Working in Industry Session Chairs: Negin Razavilar and Anita Rágyanszki
11:00–11:20		Coffee Break
Parallel Sessions
11:20–11:40		Session Chair: Mayuri Gupta	Michael Kilgour McGill University E2EDNA: Automated Simulation Protocol for DNA Aptamers with Small Analytes			Session Chair: Anita Rágyanszki	Rajwinder Kaur University of Lethbridge Investigation of the Phosphodiester Cleavage Mechanism Catalyzedy by the Metalloenzyme Endonuclease V Using a Holistic Computational Approach
11:40–12:00			Makay Murray University of Lethbridge Broadening the Scope for Aptamer Binding: in silico Prediction of Optimal Aptamer Modifications				Balarama Sridhar Dwadasi University of Calgary Osmotic Pressure Calculations Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters
12:00–12:40			Invited Speaker: Sarah Rauscher University of Toronto All-Atom Simulations of Disordered and Flexible Proteins
12:40–13:00		Coffee Break
13:00–13:30		Session Chair: Anita Rágyanszki	Prakash Amruth Raj Chukka University of Lethbridge Studying the Interactions between Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and eIF4E
			Gurudeeban Selvaraj Concordia University Identification Of Vitamin D Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening and Molecular Docking Studies
			Eugene Klyshko University of Toronto LAWS: Local Alignment for Water Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics Simulations
			Justin Kim University of Toronto Molecular Dynamics Simulations of Protein Crystals
			Rebecca Jeong University of Lethbridge A Computational Investigation of Tobacco Smoke Induced DNA Phosphate Modifications
			Nazli Jodaeeasl Concordia University Density-Functional Theory Investigation of the Oxidation of Silicene on Graphitic Substrates
13:30–14:00			Discussions with Speed Talk Speakers
14:00–14:30		Session Chair: Mayuri Gupta	Briana Boychuk University of Lethbridge An Assessment of DFT Methods for Structure Prediction of Metal–Nucleic Acid Interactions
			Nathania Takyi University of Lethbridge Sequence Context Effects on the Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks
			Anna Ananchenko University of Ottawa Arachidonic Acid Interactions with Human Acid-Sensing Ion Channel 3
			Andrea Guljas University of Toronto Energetics of π-π Stacking Interactions: Implications in the Phase Separation of Intrinsically Disordered Proteins
			Bimaldeep Singh University of Lethbridge Molecular Features of Modification Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics Study
			Davinder Kaur Dhalla University of Lethbridge Amino Acid Alphabet Distribution Unveils Nature’s Laws of Protein Design
14:30–15:00			Discussions with Speed Talk Speakers
		Wednesday, July 21, 2021
10:00–10:40		Session Chair: Mohamed Aboelnga	Invited Speaker: Eric Bushnell Brandon University The Chemistry of Metal-Diselenolene Complexes
10:40–11:00			Ryan J. MacDonell National Research Council of Canada How to Direct Ultrafast Photoisomerization with Substituents
11:00–11:20		Coffee Break
Parallel Sessions
11:20–11:40		Session Chair: Aziz Abusaleh	James McFarlane University of Lethbridge Cooperative Roles of RNA 2′ Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics			Session Chair: Ismael Elayan	Coffee Break
11:40–12:00			Abd Al-Aziz A. Abu-Saleh Memorial University High Throughput Virtual Screening for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein				Sangeeth Das Kallullathil Queen’s University Calculation of Vibrational Energy Levels of Molecules Using a Tensor Method that Avoids Storing Large Vectors and Matrices
12:00–12:20			Ethan Lee University of Toronto The Conformational Space of the SARS-Cov-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery				Etienne Cuierrier University de Montréal Constructing and Representing Exchange-Correlation Holes through Artificial Neural Networks
12:20–12:40			Kazi Shudipto Amin University of Lethbridge Improved Monovalent Ion-Carboxylate Interactions in the Drude Polarizable Force Field Using QM and MD Calculations				Pablo Carpio-Martínez University of Alberta Importance of Quantum Bath Sampling on Heat Transport in a Model Single-Molecule Junction
12:40–13:00		Coffee Break
13:00–13:30		Session Chair: Aziz Abusaleh	Rachael A. Mansbach Concordia University The SARS-CoV-2 Spike Variant D614G Favors an Open Conformational State
13:30–14:00			Natália Teruel University de Montréal High Throughput Evaluation of SARS-Cov-2 Spike Protein Variants Using Conformational State Dynamics
14:00–14:10		Coffee Break
Parallel Sessions
14:10–14:30		Session Chair: Negin Razavilar	Abhishek Soni University of British Columbia Probing Heterogeneous Ice Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations			Session Chair: Ismael Elayan	Pierre-Olivier Roy University de Montréal A Dynamic Correlation Factor for Multiconfiguration Density Functional Theory
14:30–14:50			Yi Ren University of British Columbia Effects of pH on Ice Nucleation by Kaolinite				Tilas Kabengele Dalhousie University Study of Ultra-low Friction in Two-Dimensional Materials using Density-Functional Theory
14:50–15:10			R. Alex Mayo Dalhousie University Improved Quantitative Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume Correction				Mukadam Abdulrahman University of Regina Chelate Effect: Quantum Chemical Modelling of an Entropy Effect in Aqueous Solution
		Thursday, July 22, 2021
10:00–11:00		Panel: *Equity, Diversity and Inclusion in Theoretical and Computational Chemistry* Session Chairs: Briana Boychuk and Alex Brown
11:00–11:20		Coffee Break
Parallel Sessions
11:20–11:40		Session Chair: Ryan Johannson	Hang Hu Concordia University Quantum Chemical Simulation of Materials Phase Transition under High Pressure and Temperature Conditions			Session Chair: Negin Razavilar	Victor Kwan University of Western Ontario Computational Insight into the Droplet-Ion Interactions
11:40–12:00			Béla Fiser University of Miskolc Formation of Organic Species in Space – A Case Study of Acetamide				Fouad Kaadou Dalhousie University Improved Charge Transfer and Barrier Lowering across a Au–MoS₂ Interface through Insertion of a Layered Ca₂N Electride
12:00–12:40			Invited Speaker: Lena Simine McGill University Modelling 2D Amorphous Materials: The Curious Case of Monolayer Amorphous Carbon
12:40–13:00		Coffee Break
13:00–13:30		Session Chair: Alastair Price	Siddhant Sharma Blue Marble Space Institute of Science Stimulating Prebiotic Autocatalytic Chemical Reaction Networks through Automated Approaches
			Seyedeh Maryamdokht Taimoory University of Michigan In Silico Ligand Design to Promote Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials
			Satyavani Kaliamurthi Concordia University 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
			Dylan Nikkel University of Lethbridge Using MD and ONIOM Calculations to Reveal the MutY Crosslinking Mechanism
			Sedat Karabulut University of Windor A Investigation of Inhibition Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study
13:30–14:00			Discussions with Speed Talk Speakers
14:00–14:30		Session Chair: Amir Ayati	Eduardo Romero-Montalvo University of British Columbia Sampling and Analyzing Noncovalent Interactions in Water Cluster–Organic Molecule Complexes
			Alastair J. A. Price Dalhousie University The Effect of Base Density Functional on the Performance of the Many-Body Dispersion Correction
			Joseph A. Weatherby Dalhousie University Benchmarking Free-Energy Corrections in Molecular Crystals from Density-Functional Theory
			Neil Raymond University of Waterloo Exploring the Use of Rewriting Systems in Coupled-Cluster Theory
			Stephen W. Tatarchuk University of Guelph Inductive Effects in Cobalt-Doped Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation
14:30–15:00			Discussions with Speed Talk Speakers
15:00–15:30			Jian Xiang University of Calgary Organic Solar Cells Based on π-Conjugated Semiconductors: The Binary PM6:Y6 Mixture as a Case Study
			Labanya Bhattacharya University of Alberta Pechmann Dye Analogues Based Small Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial Charge Recombination
			Victor Arturo Mora Gomez University of Alberta Uncovering Halide Mixing and Octahedral Dynamics in Cs₂SnX₆ by Multinuclear Magnetic Resonance Spectroscopy
			Zhibo Wang University of Toronto Facet‐Oriented Coupling for Quantum Dot Photodetectors
			Anirudh Krishnadas York University Energy Surface and Melting-Like Transition Modeling in Clusters
15:30–15:00			Discussions with Speed Talk Speakers
17:00–19:00		Virtual Social Gathering
		Friday, July 23, 2021
10:00–10:40		Session Chair: Ryan Johannson	Invited Speaker: Jolene Reid University of British Columbia Quantitative Modeling Tools for Prediction in Synthesis and Catalysis
10:40–11:00			Kevin Lefrançois-Gagnon Lakehead University Towards Universal Substituent Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis
11:00–11:20		Coffee Break
11:20–11:40		Session Chair: Aziz Abusaleh	Siwei Luo University of British Columbia Conservative Potentials for Lattice-Like Coarse-Grained Schemes
11:40–12:00			René Fournier York University BaF@Ar and the Electron Electric Dipole Moment
12:00–12:20			Amir Ayati University of New Brunswick Generator Coordinate Method for Electronic Structure
12:20–12:40			Timothy Dunn University of Florida Evaluation of Extended Similarity Indices for Molecule Similarity and Chemical Similarity Networks
12:40–13:00		Coffee Break
13:00–13:30		Session Chair: Alex Brown	Preethi Seelam Prabhakar University of Lethbridge In Silico Exploration of the Structural Impact of Modifications on the Fine Structure of tRNA via MD Simulations
13:30–14:00			Ramon Alain Miranda Quintana University of Florida New Coupled Cluster, Geminals, and Seniority-Based Wavefunctions for Strongly Correlated Systems
14:00–14:15		Closing Remarks: Alex Brown

Monday	Tuesday			Wednesday	Thursday			Friday
		Monday, July 19, 2021
10:50–11:00		Opening Remarks: Alex Brown
11:00–11:40		Session Chair: Alex Brown	Invited Speaker: Toby Zeng York University Vibronic and Spin-Orbit Vibronic Hamiltonian Formalism for Axial Symmetries
11:40–12:00			Chern Chuang University of Toronto Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin
12:00–12:20		Coffee Break
Parallel Sessions
12:20–12:40		Session Chair: Alastair Price	Hayden O. Scheiber University of British Columbia DFT Analysis of the Relative Stability of Lithium Halide Crystal Structures			Session Chair: Stijn de Baerdemacker	Tzu-Ching Yen University of Toronto Measurement optimization in the Variational Quantum Eigensolver Method of Quantum Computing
12:40–13:00			Silvija Shewaga Wilfrid Laurier U Hydrogen Atom Transfer in Coinage Metal Cluster Complexes: A Density Functional Theory Study				Robert A. Lang University of Toronto Reducing the Resource Requirements of Quantum Computing for Electronic Structure
13:00–13:20			Heather Gaebler Wilfrid Laurier University Engineering Gold Superatoms with Electron Withdrawing Ligands				Adrien Devolder University of Toronto Complete Quantum Coherent Control of Ultracold Molecular Collisions
13:20–13:40			Feng Xibo Dalhousie University Cost-Efficient Modeling of Polymorph- and Coformer-dependent Solid-state Photoluminescence				Ismael A. Elayan University of Alberta Tackling the Static Correlation Challenge with the ΔNO Method
13:40–14:00		Coffee Break
14:00–14:30		Session Chair: Mehdi Shamekhi	Oleksandr Voznyy University of Toronto Improving Lead Halide Perovskite Stability Using Doping and Alloying
14:30–15:00			Rachelle M. Choueiri University of Guelph Elucidating Ammonia Electrooxidation Reaction Mechanisms on Β–Ni(OH)₂/Niooh Surfaces with Density Functional Theory
15:00–15:10		Coffee Break
Parallel Sessions
15:10–15:30		Session Chair: Mehdi Shamekhi	Samira Siahrostami University of Calgary Waste to an asset, Synthesis of Ammonia from Nitrate Reduction			Session Chair: Negin Razavilar	Ziheng Wang McGill University Surface Pattern Formation in Chiral Liquid Crystals: From Self-Assembly to Egg Carton Architectures
15:30–15:50			Shideh Ahmadi Queens University Theoretical insights to Glycerol Adsorption on β–NiOOH Surface				Xiaodan Zhu McGill University DFT Study of Stability Limits and Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme Pressure Conditions
15:50–16:10			Qiu Jin University of Calgary Unraveling Active Sites in Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis				Tiago J. Goncalves University of Calgary Methane Activation on ⍺-Fe₂O₃: A DFT Study
		Tuesday, July 20, 2021
11:00–12:00		Panel: Transitioning to and Working in Industry Session Chairs: Negin Razavilar and Anita Rágyanszki
12:00–12:20		Coffee Break
Parallel Sessions
12:20–12:40		Session Chair: Mayuri Gupta	Michael Kilgour McGill University E2EDNA: Automated Simulation Protocol for DNA Aptamers with Small Analytes			Session Chair: Anita Rágyanszki	Rajwinder Kaur University of Lethbridge Investigation of the Phosphodiester Cleavage Mechanism Catalyzedy by the Metalloenzyme Endonuclease V Using a Holistic Computational Approach
12:40–13:00			Makay Murray University of Lethbridge Broadening the Scope for Aptamer Binding: in silico Prediction of Optimal Aptamer Modifications				Balarama Sridhar Dwadasi University of Calgary Osmotic Pressure Calculations Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters
13:00–13:40			Invited Speaker: Sarah Rauscher University of Toronto All-Atom Simulations of Disordered and Flexible Proteins
13:40–14:00		Coffee Break
14:00–14:30		Session Chair: Anita Rágyanszki	Prakash Amruth Raj Chukka University of Lethbridge Studying the Interactions between Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and eIF4E
			Gurudeeban Selvaraj Concordia University Identification Of Vitamin D Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening and Molecular Docking Studies
			Eugene Klyshko University of Toronto LAWS: Local Alignment for Water Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics Simulations
			Justin Kim University of Toronto Molecular Dynamics Simulations of Protein Crystals
			Rebecca Jeong University of Lethbridge A Computational Investigation of Tobacco Smoke Induced DNA Phosphate Modifications
			Nazli Jodaeeasl Concordia University Density-Functional Theory Investigation of the Oxidation of Silicene on Graphitic Substrates
14:30–15:00			Discussions with Speed Talk Speakers
15:00–15:30		Session Chair: Mayuri Gupta	Briana Boychuk University of Lethbridge An Assessment of DFT Methods for Structure Prediction of Metal–Nucleic Acid Interactions
			Nathania Takyi University of Lethbridge Sequence Context Effects on the Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks
			Anna Ananchenko University of Ottawa Arachidonic Acid Interactions with Human Acid-Sensing Ion Channel 3
			Andrea Guljas University of Toronto Energetics of π-π Stacking Interactions: Implications in the Phase Separation of Intrinsically Disordered Proteins
			Bimaldeep Singh University of Lethbridge Molecular Features of Modification Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics Study
			Davinder Kaur Dhalla University of Lethbridge Amino Acid Alphabet Distribution Unveils Nature’s Laws of Protein Design
15:30–16:00			Discussions with Speed Talk Speakers
		Wednesday, July 21, 2021
11:00–11:40		Session Chair: Mohamed Aboelnga	Invited Speaker: Eric Bushnell Brandon University The Chemistry of Metal-Diselenolene Complexes
11:40–12:00			Ryan J. MacDonell National Research Council of Canada How to Direct Ultrafast Photoisomerization with Substituents
12:00–12:20		Coffee Break
Parallel Sessions
12:20–12:40		Session Chair: Aziz Abusaleh	James McFarlane University of Lethbridge Cooperative Roles of RNA 2′ Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics			Session Chair: Ismael Elayan	Coffee Break
12:40–13:00			Abd Al-Aziz A. Abu-Saleh Memorial University High Throughput Virtual Screening for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein				Sangeeth Das Kallullathil Queen’s University Calculation of Vibrational Energy Levels of Molecules Using a Tensor Method that Avoids Storing Large Vectors and Matrices
13:00–13:20			Ethan Lee University of Toronto The Conformational Space of the SARS-Cov-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery				Etienne Cuierrier University de Montréal Constructing and Representing Exchange-Correlation Holes through Artificial Neural Networks
13:20–13:40			Kazi Shudipto Amin University of Lethbridge Improved Monovalent Ion-Carboxylate Interactions in the Drude Polarizable Force Field Using QM and MD Calculations				Pablo Carpio-Martínez University of Alberta Importance of Quantum Bath Sampling on Heat Transport in a Model Single-Molecule Junction
13:40–14:00		Coffee Break
14:00–14:30		Session Chair: Aziz Abusaleh	Rachael A. Mansbach Concordia University The SARS-CoV-2 Spike Variant D614G Favors an Open Conformational State
14:30–15:00			Natália Teruel University de Montréal High Throughput Evaluation of SARS-Cov-2 Spike Protein Variants Using Conformational State Dynamics
15:00–15:10		Coffee Break
Parallel Sessions
15:10–15:30		Session Chair: Negin Razavilar	Abhishek Soni University of British Columbia Probing Heterogeneous Ice Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations			Session Chair: Ismael Elayan	Pierre-Olivier Roy University de Montréal A Dynamic Correlation Factor for Multiconfiguration Density Functional Theory
15:30–15:50			Yi Ren University of British Columbia Effects of pH on Ice Nucleation by Kaolinite				Tilas Kabengele Dalhousie University Study of Ultra-low Friction in Two-Dimensional Materials using Density-Functional Theory
15:50–16:10			R. Alex Mayo Dalhousie University Improved Quantitative Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume Correction				Mukadam Abdulrahman University of Regina Chelate Effect: Quantum Chemical Modelling of an Entropy Effect in Aqueous Solution
		Thursday, July 22, 2021
11:00–12:00		Panel: *Equity, Diversity and Inclusion in Theoretical and Computational Chemistry* Session Chairs: Briana Boychuk and Alex Brown
12:00–12:20		Coffee Break
Parallel Sessions
12:20–12:40		Session Chair: Ryan Johannson	Hang Hu Concordia University Quantum Chemical Simulation of Materials Phase Transition under High Pressure and Temperature Conditions			Session Chair: Negin Razavilar	Victor Kwan University of Western Ontario Computational Insight into the Droplet-Ion Interactions
12:40–13:00			Béla Fiser University of Miskolc Formation of Organic Species in Space – A Case Study of Acetamide				Fouad Kaadou Dalhousie University Improved Charge Transfer and Barrier Lowering across a Au–MoS₂ Interface through Insertion of a Layered Ca₂N Electride
13:00–13:40			Invited Speaker: Lena Simine McGill University Modelling 2D Amorphous Materials: The Curious Case of Monolayer Amorphous Carbon
13:40–14:00		Coffee Break
14:00–14:30		Session Chair: Alastair Price	Siddhant Sharma Blue Marble Space Institute of Science Stimulating Prebiotic Autocatalytic Chemical Reaction Networks through Automated Approaches
			Seyedeh Maryamdokht Taimoory University of Michigan In Silico Ligand Design to Promote Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials
			Satyavani Kaliamurthi Concordia University 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
			Dylan Nikkel University of Lethbridge Using MD and ONIOM Calculations to Reveal the MutY Crosslinking Mechanism
			Sedat Karabulut University of Windor A Investigation of Inhibition Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study
14:30–15:00			Discussions with Speed Talk Speakers
15:00–15:30		Session Chair: Amir Ayati	Eduardo Romero-Montalvo University of British Columbia Sampling and Analyzing Noncovalent Interactions in Water Cluster–Organic Molecule Complexes
			Alastair J. A. Price Dalhousie University The Effect of Base Density Functional on the Performance of the Many-Body Dispersion Correction
			Joseph A. Weatherby Dalhousie University Benchmarking Free-Energy Corrections in Molecular Crystals from Density-Functional Theory
			Neil Raymond University of Waterloo Exploring the Use of Rewriting Systems in Coupled-Cluster Theory
			Stephen W. Tatarchuk University of Guelph Inductive Effects in Cobalt-Doped Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation
15:30–16:00			Discussions with Speed Talk Speakers
16:00–16:30			Jian Xiang University of Calgary Organic Solar Cells Based on π-Conjugated Semiconductors: The Binary PM6:Y6 Mixture as a Case Study
			Labanya Bhattacharya University of Alberta Pechmann Dye Analogues Based Small Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial Charge Recombination
			Victor Arturo Mora Gomez University of Alberta Uncovering Halide Mixing and Octahedral Dynamics in Cs₂SnX₆ by Multinuclear Magnetic Resonance Spectroscopy
			Zhibo Wang University of Toronto Facet‐Oriented Coupling for Quantum Dot Photodetectors
			Anirudh Krishnadas York University Energy Surface and Melting-Like Transition Modeling in Clusters
16:30–16:00			Discussions with Speed Talk Speakers
18:00–20:00		Virtual Social Gathering
		Friday, July 23, 2021
11:00–11:40		Session Chair: Ryan Johannson	Invited Speaker: Jolene Reid University of British Columbia Quantitative Modeling Tools for Prediction in Synthesis and Catalysis
11:40–12:00			Kevin Lefrançois-Gagnon Lakehead University Towards Universal Substituent Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis
12:00–12:20		Coffee Break
12:20–12:40		Session Chair: Aziz Abusaleh	Siwei Luo University of British Columbia Conservative Potentials for Lattice-Like Coarse-Grained Schemes
12:40–13:00			René Fournier York University BaF@Ar and the Electron Electric Dipole Moment
13:00–13:20			Amir Ayati University of New Brunswick Generator Coordinate Method for Electronic Structure
13:20–13:40			Timothy Dunn University of Florida Evaluation of Extended Similarity Indices for Molecule Similarity and Chemical Similarity Networks
13:40–14:00		Coffee Break
14:00–14:30		Session Chair: Alex Brown	Preethi Seelam Prabhakar University of Lethbridge In Silico Exploration of the Structural Impact of Modifications on the Fine Structure of tRNA via MD Simulations
14:30–15:00			Ramon Alain Miranda Quintana University of Florida New Coupled Cluster, Geminals, and Seniority-Based Wavefunctions for Strongly Correlated Systems
15:00–15:15		Closing Remarks: Alex Brown

Monday	Tuesday			Wednesday	Thursday			Friday
		Monday, July 19, 2021
11:50–12:00		Opening Remarks: Alex Brown
12:00–12:40		Session Chair: Alex Brown	Invited Speaker: Toby Zeng York University Vibronic and Spin-Orbit Vibronic Hamiltonian Formalism for Axial Symmetries
12:40–13:00			Chern Chuang University of Toronto Extreme Parametric Sensitivity in the Steady-State Photoisomerization of Two-Dimensional Model Rhodopsin
13:00–13:20		Coffee Break
Parallel Sessions
13:20–13:40		Session Chair: Alastair Price	Hayden O. Scheiber University of British Columbia DFT Analysis of the Relative Stability of Lithium Halide Crystal Structures			Session Chair: Stijn de Baerdemacker	Tzu-Ching Yen University of Toronto Measurement optimization in the Variational Quantum Eigensolver Method of Quantum Computing
13:40–14:00			Silvija Shewaga Wilfrid Laurier U Hydrogen Atom Transfer in Coinage Metal Cluster Complexes: A Density Functional Theory Study				Robert A. Lang University of Toronto Reducing the Resource Requirements of Quantum Computing for Electronic Structure
14:00–14:20			Heather Gaebler Wilfrid Laurier University Engineering Gold Superatoms with Electron Withdrawing Ligands				Adrien Devolder University of Toronto Complete Quantum Coherent Control of Ultracold Molecular Collisions
14:20–14:40			Feng Xibo Dalhousie University Cost-Efficient Modeling of Polymorph- and Coformer-dependent Solid-state Photoluminescence				Ismael A. Elayan University of Alberta Tackling the Static Correlation Challenge with the ΔNO Method
14:40–15:00		Coffee Break
15:00–15:30		Session Chair: Mehdi Shamekhi	Oleksandr Voznyy University of Toronto Improving Lead Halide Perovskite Stability Using Doping and Alloying
15:30–17:00			Rachelle M. Choueiri University of Guelph Elucidating Ammonia Electrooxidation Reaction Mechanisms on Β–Ni(OH)₂/Niooh Surfaces with Density Functional Theory
17:00–17:10		Coffee Break
Parallel Sessions
17:10–17:30		Session Chair: Mehdi Shamekhi	Samira Siahrostami University of Calgary Waste to an asset, Synthesis of Ammonia from Nitrate Reduction			Session Chair: Negin Razavilar	Ziheng Wang McGill University Surface Pattern Formation in Chiral Liquid Crystals: From Self-Assembly to Egg Carton Architectures
17:30–17:50			Shideh Ahmadi Queens University Theoretical insights to Glycerol Adsorption on β–NiOOH Surface				Xiaodan Zhu McGill University DFT Study of Stability Limits and Mechanical Properties of Monocrystal Methane Gas Hydrates under Extreme Pressure Conditions
17:50–17:10			Qiu Jin University of Calgary Unraveling Active Sites in Nitrogen-doped Defect Carbon for Bifunctional Oxygen Electrocatalysis				Tiago J. Goncalves University of Calgary Methane Activation on ⍺-Fe₂O₃: A DFT Study
		Tuesday, July 20, 2021
12:00–13:00		Panel: Transitioning to and Working in Industry Session Chairs: Negin Razavilar and Anita Rágyanszki
13:00–13:20		Coffee Break
Parallel Sessions
13:20–13:40		Session Chair: Mayuri Gupta	Michael Kilgour McGill University E2EDNA: Automated Simulation Protocol for DNA Aptamers with Small Analytes			Session Chair: Anita Rágyanszki	Rajwinder Kaur University of Lethbridge Investigation of the Phosphodiester Cleavage Mechanism Catalyzedy by the Metalloenzyme Endonuclease V Using a Holistic Computational Approach
13:40–14:00			Makay Murray University of Lethbridge Broadening the Scope for Aptamer Binding: in silico Prediction of Optimal Aptamer Modifications				Balarama Sridhar Dwadasi University of Calgary Osmotic Pressure Calculations Reveal the Need for Reparameterization of CHARMM Forcefield Carbonate Parameters
14:00–14:40			Invited Speaker: Sarah Rauscher University of Toronto All-Atom Simulations of Disordered and Flexible Proteins
14:40–15:00		Coffee Break
15:00–15:30		Session Chair: Anita Rágyanszki	Prakash Amruth Raj Chukka University of Lethbridge Studying the Interactions between Small Molecule Ligands and Eukaryotic Translation Initiation Factors eIF5B and eIF4E
			Gurudeeban Selvaraj Concordia University Identification Of Vitamin D Receptor Agonist Using Deep Recurrent Neural Network Based Virtual Screening and Molecular Docking Studies
			Eugene Klyshko University of Toronto LAWS: Local Alignment for Water Sites – A Method to Analyze Crystallographic Water in Molecular Dynamics Simulations
			Justin Kim University of Toronto Molecular Dynamics Simulations of Protein Crystals
			Rebecca Jeong University of Lethbridge A Computational Investigation of Tobacco Smoke Induced DNA Phosphate Modifications
			Nazli Jodaeeasl Concordia University Density-Functional Theory Investigation of the Oxidation of Silicene on Graphitic Substrates
15:30–17:00			Discussions with Speed Talk Speakers
17:00–17:30		Session Chair: Mayuri Gupta	Briana Boychuk University of Lethbridge An Assessment of DFT Methods for Structure Prediction of Metal–Nucleic Acid Interactions
			Nathania Takyi University of Lethbridge Sequence Context Effects on the Structural Dynamics of Abasic Site Derived DNA Interstrand Crosslinks
			Anna Ananchenko University of Ottawa Arachidonic Acid Interactions with Human Acid-Sensing Ion Channel 3
			Andrea Guljas University of Toronto Energetics of π-π Stacking Interactions: Implications in the Phase Separation of Intrinsically Disordered Proteins
			Bimaldeep Singh University of Lethbridge Molecular Features of Modification Clusters in the Anticodon Loop of tRNA: A Quantum Mechanical and Molecular Dynamics Study
			Davinder Kaur Dhalla University of Lethbridge Amino Acid Alphabet Distribution Unveils Nature’s Laws of Protein Design
17:30–17:00			Discussions with Speed Talk Speakers
		Wednesday, July 21, 2021
12:00–12:40		Session Chair: Mohamed Aboelnga	Invited Speaker: Eric Bushnell Brandon University The Chemistry of Metal-Diselenolene Complexes
12:40–13:00			Ryan J. MacDonell National Research Council of Canada How to Direct Ultrafast Photoisomerization with Substituents
13:00–13:20		Coffee Break
Parallel Sessions
13:20–13:40		Session Chair: Aziz Abusaleh	James McFarlane University of Lethbridge Cooperative Roles of RNA 2′ Sugar Modifications and Minor Groove Solvation on RNA Shape and Dynamics			Session Chair: Ismael Elayan	Coffee Break
13:40–14:00			Abd Al-Aziz A. Abu-Saleh Memorial University High Throughput Virtual Screening for the Identification of Potent Inhibitors of SARS-CoV-2 Spike Protein				Sangeeth Das Kallullathil Queen’s University Calculation of Vibrational Energy Levels of Molecules Using a Tensor Method that Avoids Storing Large Vectors and Matrices
14:00–14:20			Ethan Lee University of Toronto The Conformational Space of the SARS-Cov-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery				Etienne Cuierrier University de Montréal Constructing and Representing Exchange-Correlation Holes through Artificial Neural Networks
14:20–14:40			Kazi Shudipto Amin University of Lethbridge Improved Monovalent Ion-Carboxylate Interactions in the Drude Polarizable Force Field Using QM and MD Calculations				Pablo Carpio-Martínez University of Alberta Importance of Quantum Bath Sampling on Heat Transport in a Model Single-Molecule Junction
14:40–15:00		Coffee Break
15:00–15:30		Session Chair: Aziz Abusaleh	Rachael A. Mansbach Concordia University The SARS-CoV-2 Spike Variant D614G Favors an Open Conformational State
15:30–17:00			Natália Teruel University de Montréal High Throughput Evaluation of SARS-Cov-2 Spike Protein Variants Using Conformational State Dynamics
17:00–17:10		Coffee Break
Parallel Sessions
17:10–17:30		Session Chair: Negin Razavilar	Abhishek Soni University of British Columbia Probing Heterogeneous Ice Nucleation on the Muscovite Mica surfaces via Molecular Dynamics Simulations			Session Chair: Ismael Elayan	Pierre-Olivier Roy University de Montréal A Dynamic Correlation Factor for Multiconfiguration Density Functional Theory
17:30–17:50			Yi Ren University of British Columbia Effects of pH on Ice Nucleation by Kaolinite				Tilas Kabengele Dalhousie University Study of Ultra-low Friction in Two-Dimensional Materials using Density-Functional Theory
17:50–17:10			R. Alex Mayo Dalhousie University Improved Quantitative Crystal-Structure Comparison Using Powder Diffractograms via Anisotropic Volume Correction				Mukadam Abdulrahman University of Regina Chelate Effect: Quantum Chemical Modelling of an Entropy Effect in Aqueous Solution
		Thursday, July 22, 2021
12:00–13:00		Panel: *Equity, Diversity and Inclusion in Theoretical and Computational Chemistry* Session Chairs: Briana Boychuk and Alex Brown
13:00–13:20		Coffee Break
Parallel Sessions
13:20–13:40		Session Chair: Ryan Johannson	Hang Hu Concordia University Quantum Chemical Simulation of Materials Phase Transition under High Pressure and Temperature Conditions			Session Chair: Negin Razavilar	Victor Kwan University of Western Ontario Computational Insight into the Droplet-Ion Interactions
13:40–14:00			Béla Fiser University of Miskolc Formation of Organic Species in Space – A Case Study of Acetamide				Fouad Kaadou Dalhousie University Improved Charge Transfer and Barrier Lowering across a Au–MoS₂ Interface through Insertion of a Layered Ca₂N Electride
14:00–14:40			Invited Speaker: Lena Simine McGill University Modelling 2D Amorphous Materials: The Curious Case of Monolayer Amorphous Carbon
14:40–15:00		Coffee Break
15:00–15:30		Session Chair: Alastair Price	Siddhant Sharma Blue Marble Space Institute of Science Stimulating Prebiotic Autocatalytic Chemical Reaction Networks through Automated Approaches
			Seyedeh Maryamdokht Taimoory University of Michigan In Silico Ligand Design to Promote Formation of Challenging Hypervalent Sulfur- and Alkoxy- Fluoro-Appended Aromatic Cores in Novel Fluoro-Pharmaceuticals and Functionalized Materials
			Satyavani Kaliamurthi Concordia University 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
			Dylan Nikkel University of Lethbridge Using MD and ONIOM Calculations to Reveal the MutY Crosslinking Mechanism
			Sedat Karabulut University of Windor A Investigation of Inhibition Properties of Human Dihydrofolate Reductase: A DFT-based QSAR Study
15:30–17:00			Discussions with Speed Talk Speakers
17:00–17:30		Session Chair: Amir Ayati	Eduardo Romero-Montalvo University of British Columbia Sampling and Analyzing Noncovalent Interactions in Water Cluster–Organic Molecule Complexes
			Alastair J. A. Price Dalhousie University The Effect of Base Density Functional on the Performance of the Many-Body Dispersion Correction
			Joseph A. Weatherby Dalhousie University Benchmarking Free-Energy Corrections in Molecular Crystals from Density-Functional Theory
			Neil Raymond University of Waterloo Exploring the Use of Rewriting Systems in Coupled-Cluster Theory
			Stephen W. Tatarchuk University of Guelph Inductive Effects in Cobalt-Doped Nickel Hydroxide Electronic Structure Facilitating Urea Electrooxidation
17:30–17:00			Discussions with Speed Talk Speakers
17:00–17:30			Jian Xiang University of Calgary Organic Solar Cells Based on π-Conjugated Semiconductors: The Binary PM6:Y6 Mixture as a Case Study
			Labanya Bhattacharya University of Alberta Pechmann Dye Analogues Based Small Molecules as Promising Donor Candidates in Photovoltaics with Low Interfacial Charge Recombination
			Victor Arturo Mora Gomez University of Alberta Uncovering Halide Mixing and Octahedral Dynamics in Cs₂SnX₆ by Multinuclear Magnetic Resonance Spectroscopy
			Zhibo Wang University of Toronto Facet‐Oriented Coupling for Quantum Dot Photodetectors
			Anirudh Krishnadas York University Energy Surface and Melting-Like Transition Modeling in Clusters
17:30–17:00			Discussions with Speed Talk Speakers
18:00–20:00		Virtual Social Gathering
		Friday, July 23, 2021
12:00–12:40		Session Chair: Ryan Johannson	Invited Speaker: Jolene Reid University of British Columbia Quantitative Modeling Tools for Prediction in Synthesis and Catalysis
12:40–13:00			Kevin Lefrançois-Gagnon Lakehead University Towards Universal Substituent Constants: Interpreting QTAIM Substituent Properties with Multivariate Data Analysis
13:00–13:20		Coffee Break
13:20–13:40		Session Chair: Aziz Abusaleh	Siwei Luo University of British Columbia Conservative Potentials for Lattice-Like Coarse-Grained Schemes
13:40–14:00			René Fournier York University BaF@Ar and the Electron Electric Dipole Moment
14:00–14:20			Amir Ayati University of New Brunswick Generator Coordinate Method for Electronic Structure
14:20–14:40			Timothy Dunn University of Florida Evaluation of Extended Similarity Indices for Molecule Similarity and Chemical Similarity Networks
14:40–15:00		Coffee Break
15:00–15:30		Session Chair: Alex Brown	Preethi Seelam Prabhakar University of Lethbridge In Silico Exploration of the Structural Impact of Modifications on the Fine Structure of tRNA via MD Simulations
15:30–17:00			Ramon Alain Miranda Quintana University of Florida New Coupled Cluster, Geminals, and Seniority-Based Wavefunctions for Strongly Correlated Systems
17:00–17:15		Closing Remarks: Alex Brown