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Journal of Chemical Information and Modeling|January 9, 2025
Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model ArchitectureBowen Deng, Thijs StuyverJournal of Computational Chemistry|June 8, 2024
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES inputThijs StuyverJournal of the American Chemical Society|March 10, 2021
Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution ReactionsThijs Stuyver, Sason ShaikThe Journal of Chemical Physics|November 17, 2017
Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through moleculesStijn Fias, Thijs StuyverThe Journal of Organic Chemistry|June 21, 2021
Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E<sub>2</sub>/S<sub>N</sub>2 ReactionsThijs Stuyver, Sason ShaikJournal of the American Chemical Society|November 12, 2020
Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity ModesThijs Stuyver, Sason ShaikChemistry (Weinheim an Der Bergstrasse, Germany)|February 14, 2023
Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click PotentialThijs Stuyver, Connor W ColeyThe Journal of Chemical Physics|March 2, 2022
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainabilityThijs Stuyver, Connor W ColeyJournal of Chemical Theory and Computation|May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware HyperpriorsGuanming Chen, Maximilian Fleck, Thijs StuyverThe Journal of Physical Chemistry. A|July 19, 2019
Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond StudyThijs Stuyver, David Danovich, Sason ShaikPageof 15