CSTCC 2026 — Program
12–16 July 2026Sunday, July 12
18h00–22h00 | Registration & Opening Reception
Beyond the Pale Taproom, 21 George St., Ottawa (ByWard Market)
Beyond the Pale Taproom, 21 George St., Ottawa (ByWard Market)
Monday, July 13
Quantum Chemistry9:00–10:30
Chair: Paul A. Johnson · Université Laval, QC, Canada
9:00Josh Hollett — Incorporating a two-electron density functional into the two-electron density matrix cumulant
9:30Viki Kumar Prasad — Quantum machine learning for data-driven coupled-cluster scheme
10:00Farnaz Heidar-Zadeh — Molecular Electrostatics Through the Lens of Atoms: Development of Variational Hirshfeld Methods
10:30–11:00 · Coffee Break
Quantum Dynamics11:00–12:30
Chair: Michael S. Schuurman · NRC & University of Ottawa, ON, Canada
11:00Pierre-Nicholas Roy — Quantum states of collections of confined molecules
11:30Hua Guo — Activation of Small Molecules by Collisions with Gas Phase Transition Metals Ions
12:00Simon Neville — Automatic construction of tree tensor networks for molecular quantum dynamics
12:30–14:00 · Lunch (options)
Novel Algorithms14:00–15:30
Chair: Tao Zeng · York University, ON, Canada
14:00Henrik R. Larsson — Rigorous computation of thousands of vibrational states using tensor network methods
14:30Thomas E. Baker — Thermalization of a quantum circuit
15:00Ryan J. MacDonell — Conserving non-Abelian symmetries with quantum computing
15:30–16:00 · Coffee Break
CATC Lecture16:00–16:45
Chair: Francesco Gentile · University of Ottawa, ON, Canada
16:00Stacey Wetmore — The Dynamic World of Nucleic Acids: Lessons from Multiscale Computational Chemistry
Contributed Talks16:45–17:30
Chair: Francesco Gentile · University of Ottawa, ON, Canada
16:45J. C. Cooper — Adiabatic Populations in High Dimensionality Quantum Simulations using Matrix Product State Sampling
17:00Ivan P. Bosko — Exact Exchange in Orbital-Free Density-Functional Theory
17:15Amir Ayati — A First-Quantized Real-Space Grid Representation of Electronic Structure on Quantum Computers
18h30 | Boat Cruise & Tour
Meet in the parking lot across from Morisset Library
Meet in the parking lot across from Morisset Library
Tuesday, July 14 (Becke Symposium)
Becke Symposium9:00–10:45
Chair: Viktor N. Staroverov · Western University, ON, Canada
9:00Andreas Savin — The Scientific Legacy of Axel Becke
9:35Gershom (Jan M.L.) Martin — TBD
10:10Kieron Burke — Axel Becke: Reminiscences and two of his greatest hits
10:45–11:00 · Coffee Break
Becke Symposium11:00–12:45
Chair: Mark Thachuk · University of British Columbia, BC, Canada
11:00Erin Johnson — There is no substitute for good physics: Performance of minimally empirical density-functional approximations for molecular benchmarks
11:35Paul Ayers — Mean Fields Can (Sometimes) Be Exact: Going Beyond the Hohenberg-Kohn Theorem
12:10H. Bernhard Schlegel — Performance of Density Functionals for Cytochrome P450
12:45–14:15 · Lunch (options) · CATC AGM 13h15–14h15
Becke Symposium14:15–16:00
Chair: Simon Neville · NRC, ON, Canada
14:15Martin Head-Gordon — Standing on Axel's shoulders: Some recent developments in density functionals
14:50Jing Kong — Approaching more general solutions of density functional theory
15:25Stephen Dale — Remembering how Axel Becke impacted me and where I have taken that since
16:00–16:15 · Coffee Break
Becke Symposium16:15–18:00
Chair: Irina Paci · University of Victoria, BC, Canada
16:15Donald Weaver — The In Silico Search for an Endogenous Anti-Alzheimer's Disease Compound
16:50Matthias Ernzerhof — From the correlation-factor model to the relation between correlation and the derivative discontinuity
17:25Marc Roussel — Graphical model reduction theorems that preserve qualitative behavior
18h30 | Banquet & Reception
O'Born Room, National Arts Centre, 1 Elgin St., Ottawa
O'Born Room, National Arts Centre, 1 Elgin St., Ottawa
Wednesday, July 15
CATC Lecture9:00–10:15
Chair: Dennis Salahub · University of Calgary, AB, Canada
9:00Paul Brumer — Adventures and Challenges in the Non-Equilibrium Steady State
9:45Alex Brown — Computational Methods for Degenerate and Non-Degenerate Two-photon Absorption
10:15–10:45 · Coffee Break
Machine Learning and AI10:45–12:15
Chair: Rodrigo Vargas-Hernández · McMaster University, ON, Canada
10:45Isaac Tamblyn — Frontier models are better at scientific research than I am
11:15Yalda Pedram — Multiscale computational modelling of complex materials: from clay ion exchange to long-time-scale dynamics
11:45Myongin Oh — Covalent: Interpretable Collective Variable Discovery with Geometric Comparison of Learned CV Spaces
12:15–13:45 · Lunch (options)
Biophysics13:45–15:15
Chair: James W. Gauld · University of Windsor, ON, Canada
13:45Mikko Karttunen — Discovering physical behaviours with AI/ML: Choosing proper molecular descriptors and metrics
14:15Christopher Rowley — Long Range Interactions in Machine Learning Interatomic Potentials
14:45Divya Matta Kaur — How Photosynthetic Proteins Control Energy Flow
15:15–15:45 · Coffee Break
Contributed Talks15:45–17:00
Chair: Tom K. Woo · University of Ottawa, ON, Canada
15:45Anna Ananchenko — Sodium channel interactions with tetrodotoxin and molecular determinants of selectivity
16:00Kyle Bryenton — When a Few Trees Dominate the Forest: Outlier Analysis on Thermochemical Benchmarks
16:15Carlos Castillo-Orellana — Fast rational enzyme design via non-equilibirum alchemical transformations and ab-initio derived force fields
16:30Marco Gibaldi — Greater than the sum of its parts—Efficient ML Interatomic Potentials for DFT-Quality Simulations of MOFs via Fragment-Based Approaches.
16:45Kimia Shahbazi — Surrogate Reliability and Applicability Domain in ML-Driven CO₂ Adsorption Screening of Metal–Organic Frameworks
19h00 | Poster Session
See Poster Abstracts below
See Poster Abstracts below
Thursday, July 16
Materials Simulation9:00–10:30
Chair: Conrard Giresse Tetsassi Feugmo · University of Waterloo, ON, Canada
9:00Gabriel Hanna — Symmetry-Protected Excitonic Quantum Batteries: From Optical Charging to Controlled Discharge
9:30Lena Simine — Double-duty generative models of amorphous materials
10:00Tanay Sahu — Optimizing Transition Metal-Based Materials for CO₂ Capture and Conversion
10:30–11:00 · Coffee Break
Molecular Simulation11:00–12:30
Chair: Gino A. DiLabio · University of British Columbia, BC, Canada
11:00Georg Schreckenbach — Computational Chemistry as a Tool for Targeted Radionuclide Therapy (TRT)
11:30Allan East — Potential-of-Mean-Force vs Free-Energy Surfaces for pH-Dependent Mechanisms: The Case of Peptide Bond Formation in Ester Aminolysis
12:00Richard K Bowles — Liquid nanodrolpets: From glass formation to liquid-liquid phase transitions.
12:30 · Departures