Search research articles
Contact Us
Filters
Showing results (1-10 of 44) with videos related to
Page
of 5
Sort By:
Journal of Computational Chemistry
|
June 8, 2024
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input
Thijs Stuyver
Journal of the American Chemical Society
|
March 10, 2021
Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions
Thijs Stuyver, Sason Shaik
The 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 molecules
Stijn Fias, Thijs Stuyver
The 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 Reactions
Thijs Stuyver, Sason Shaik
Journal 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 Modes
Thijs Stuyver, Sason Shaik
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 Architecture
Bowen Deng, Thijs Stuyver
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 14, 2023
Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential
Thijs Stuyver, Connor W Coley
The Journal of Chemical Physics
|
March 2, 2022
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
Thijs Stuyver, Connor W Coley
Journal of Chemical Theory and Computation
|
May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
Guanming Chen, Maximilian Fleck, Thijs Stuyver
The 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 Study
Thijs Stuyver, David Danovich, Sason Shaik
Page
of 5
Search research articles
Search
Showing results (1-10 of 44) with videos related to
Sort By:
Page
of 5
Journal of Computational Chemistry
|
June 8, 2024
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input
Thijs Stuyver
Journal of the American Chemical Society
|
March 10, 2021
Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions
Thijs Stuyver, Sason Shaik
The 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 molecules
Stijn Fias, Thijs Stuyver
The 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 Reactions
Thijs Stuyver, Sason Shaik
Journal 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 Modes
Thijs Stuyver, Sason Shaik
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 Architecture
Bowen Deng, Thijs Stuyver
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 14, 2023
Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential
Thijs Stuyver, Connor W Coley
The Journal of Chemical Physics
|
March 2, 2022
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
Thijs Stuyver, Connor W Coley
Journal of Chemical Theory and Computation
|
May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
Guanming Chen, Maximilian Fleck, Thijs Stuyver
The 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 Study
Thijs Stuyver, David Danovich, Sason Shaik
Page
of 5