P |
Adeleke, Adebayo |
Effects of dispersion corrections on the theoretical description of bulk metals |

P |
Adluri, Archita |
Modeling Dielectric and Optical Response Properties in Molecular Nanoparticle Doped Metal Oxides |

P |
Afzal, Abid |
Comparison of Trajectory Outcomes for H\(_2\)~+~H\(_2\) using two Potential Energy Surfaces |

P |
Anderson, James S. M. |
Radical Predictions with the GPRI |

P |
Anil, Aradhana |
A molecular simulation study of KDP solution structure |

P |
Aravindakshan, Nikhil |
Transport phenomenon in Protic Ionic Liquids: Insights from MD studies |

P |
Ayers, Paul |
The QC-Devs Software Ecosystem |

P |
Baker, Thomas E. |
Lanczos recursion on a quantum computer for the Green’s function and wavefunctions |

P |
Bowles, Richard |
The nucleation one-step, two-step. |

P |
Burner, Jake |
ARC-MOF: A Diverse Database of Over 280,000 MOFs with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning |

O |
Chen, Leanne |
First-Principles Simulations of Ni-based Materials for Electrochemical Ammonia Oxidation |

P |
Cheraghi, Azam |
Chirality in helical packings of confined hard spheres |

P |
Chuiko, Valerii |
Can We Discover (and Define) Directional Molecular Interactions Directly from Molecular Dynamics Data? |

P |
Dale, Stephen |
Poisoning density functional theory with benchmark sets of difficult systems |

P |
Davis, Jordan |
Volumetric effect of amino acid substitution in pressure-adapted deep-sea proteins revealed through molecular dynamics simulations |

O |
Davis, Rebecca |
Evaluating the Roles of Reactive Intermediates in Amino Catalysis |

P |
DiLabio, Gino |
The pan-Canadian Computational Chemistry Course (PC4) Program: A collaborative approach to training graduate students in applied computational chemistry |

P |
Floen, Tyler |
Modelling the Repair of Protein Radicals by Phenolic Antioxidants |

P |
Floen, Tyler |
Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids |

P |
Garcia-Diez, Guillermo |
Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids |

P |
García-Díez, Guillermo |
Predicting the aqueous pKa of benzimidazoles and opioids |

P |
García-Díez, Guillermo |
Complexes of Copper and Iron with Aminoguanidine, Pyridoxamine, Ascorbic Acid, and a Model Amadori Compound |

O |
Gauld, James |
Computational Studies On The Biologically Important Sulfilimine (S=N) Crosslink Bond in Collagen IV |

P |
Gibaldi, Marco |
Do you know where your protons are? Identifying structural errors in experimental structures towards the development of chemically realistic building blocks for HT screening of MOFs. |

P |
Gramlich, Josh |
Thermodynamics and inherent structure landscapes of confined k-next nearest neighbour lattice fluids. |

P |
Hanna, Gabriel |
Proof-of-concept for a loss-free excitonic quantum battery |

P |
Hassan, Yarra |
The Dynamics of SERS Substrates and the Formation of Hotspots and Picocavities |

O |
Heidar-Zadeh, Farnaz |
Additive Variational Hirshfeld (AVH) Atoms-in-Molecules |

O |
Heidar-Zadeh, Farnaz |
Additive Variational Hirshfeld (AVH) Atoms-in-Molecules |

P |
Henderson, Brett |
Dielectric Metal/Metal Oxide Nanocomposites: Modeling Response Properties at Multiple Scales |

P |
Hollett, Joshua |
Two-electron density functional for electron correlation |

P |
Johannson, Ryan |
Computational investigations into one- and two-photon absorption properties of Super-Folder Green Fluorescent Protein containing an amino-substituted non-canonical chromophore |

O |
Johnson, Erin |
Efficient Crystal-Structure Prediction using Dispersion-Corrected DFT |

P |
King, Nathanael J |
The Intermolecular Interactions of Pyrene and its Oxides in Gas Phase and in Toluene Solution |

P |
Kwon, Ohmin |
Process level optimization of materials for CO2 capture using multi-scale and machine learning accelerated simulations |

P |
Lucchetti, Lanna |
Improving Graphene Catalytic Activity for the Oxygen Reduction Reaction with Cerium |

P |
Luo, Jun |
Robust Machine Learning Models for DFT Quality Atomic Partial Charge Predictions in MOFs |

P |
Luo, Siwei |
Conservative potentials for a lattice-mapped, coarse-grain scheme with fuzzy switching functions |

P |
Maguire, Simon |
Volumetric effect of amino acid substitution in pressure-adapted deep-sea proteins revealed through molecular dynamics simulations |

P |
Mandy, Margot |
Quasiresonant energy transfer in H\(_2(v,0)\) + H\(_2(v',0)\) |

P |
Mercer, Savannah |
Tracing the physico-chemical mechanism of pressure resistance in deep-sea proteins using alchemical free energy calculations |

P |
Monreal-Corona, Roger |
A DFT study of the nitrous oxide functionalization for the preparation of triazolopyridine and triazoloquinoline scaffolds |

P |
Monreal-Corona, Roger |
Theoretical Study of Iron Complexes with Lipoic and Dihydrolipoic Acids |

P |
Montilla, Marc |
Different Methods to achieve Origin-Independence in Decomposition of Nonlinear Optical Properties |

P |
Mora, Arturo |
A computational study of chemical shifts in MX\(_2\)and MX\(_4\)(M=Ge,Sn,Pb; X=Cl,Br,I) group 14 metal halides: Inverse versus normal halide dependency |

P |
Neporozhnii, Ihor |
Graph Convolution Neural Network for Projected Density of States predictions |

O |
Otero de la Roza, Alberto |
Improved methods for the development of basis-set incompleteness potentials |

P |
Parshotam, Shyam |
Influence of the Excitation Wavelength on the Computation of First Order Hyperpolarizabilities using Optimally Gap Tuned Range Separated Hybrid Functionals |

O |
Patey, Gren |
How Water Freezes: Molecular Simulations of Heterogeneous Ice Nucleation |

P |
Pathirannehelage, Nihari Sathsarani Pathirannehe |
Molecular Simulations of Bulk Aqueous Nanobubbles |

P |
Peeples, Craig |
Mechanistic insights into the proton conductivities of phosphonate hydrogen-bonded organic frameworks: An ab-initio molecular dynamics study |

O |
Poater, Albert |
Predictive catalysis, calculations before experiments |

P |
Prasad, Viki Kumar |
Fast and accurate modeling of large molecular systems using atom-centered potentials developed for small basis-set Hartree-Fock and density functional theory methods |

P |
Prasad, Viki Kumar |
Designing of new chemically relevant benchmark data sets for assessment and development of electronic structure methods |

P |
Price, Alastair J. A. |
XDM dispersion with local orbitals: Implementation in the FHIaims package |

P |
Pujal, Leila |
Constrained Iterative Hirshfeld Charges |

P |
Razavilar, Negin |
Molecular Dynamics Study of the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle |

O |
Reid, Jolene |
Theory and Mechanisms of Enantioselectivity for Catalytic Transformations |

P |
Romero-Montalvo, Eduardo |
Benchmarking Binding and Barrier Energies for Modeling Accelerated Organic Reactions via the “On Water” Mechanism |

P |
Sadeghifar, Alireza |
The pan-Canadian Computational Chemistry Course (PC4) Program: A collaborative approach to training graduate students in applied computational chemistry |

O |
Salahub, Dennis |
50 years of trying to understand natural and life sciences – learning from giants and from my students and postdocs |

P |
Scheiber, Hayden |
Bayesian Optimization for Efficient Parameterization of LiX Forcefields for Molecular Dynamics |

P |
Schreckenbach, Georg |
Quantum-chemical modelling of 2D materials |

P |
Shukla, Rishabh |
Multi-scale modelling of metal-organic frameworks |

O |
Styliani, Consta |
Bridging electrostatic properties between nanoscopic and microscopic droplets |

O |
Szilagyi, Robert |
Structure and Function of [4Fe-4S]-Peptide Maquettes from Computational Modelling and Experiments |

P |
Tehrani, Alireza |
Representing Surface Properties of Molecules As an Alignment-Free Spectrum for Cheminformatics |

P |
Toedtmann, Greta |
Computational Study of the PINOylation Mechanism at Benzylic C-H Bonds |

P |
Walton-Raaby, Max |
Modelling the Repair of Protein Radicals by Phenolic Antioxidants |

P |
Walton-Raaby, Max |
Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids |

P |
Wang, Lei |
Hydrate nucleation in water nanodroplet: size dependence |

P |
Wetmore, Stacey |
Enzymatic Processing of Nucleic Acids: From DNA Repair to Gene Regulation |

P |
White, Andrew |
Automated Assignment of Metal Oxidation States in MOFs and its Application in Identifying Structural Errors |

O |
Wiebe, Heather |
Computational studies of pressure effects on complex systems |

P |
Zarama Buritica, Jessica Valentina |
Combined experimental and computational study of the chemical reactivity and optical properties of carbon nitride and its analogues |