Thijs Stuyver

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 33

Top Topics

Electron Transfer

Density Functional Theory

Molecular Dynamics

Transition Metal

Top Venues

Journal of the American Chemical Society

Scientific data

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Angus Keto, Taicheng Guo, Morgan Underdue, Thijs Stuyver, Connor W Coley, Xiangliang Zhang, Elizabeth H Krenske, Olaf G Wiest
Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels-Alder Reaction Outcomes. Journal of the American Chemical Society (2024)
Thijs Stuyver
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input. Journal of computational chemistry 45 (27) (2024)
Thijs Stuyver
TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input. Journal of computational chemistry (2024)
Angus Keto, Taicheng Guo, Morgan Underdue, Thijs Stuyver, Connor W Coley, Xiangliang Zhang, Elizabeth H Krenske, Olaf G Wiest
Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels-Alder Reaction Outcomes. Journal of the American Chemical Society 146 (23) (2024)
Thijs Stuyver, Kjell Jorner, Connor W Coley
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific data 10 (1) (2023)
Thijs Stuyver, Kjell Jorner, Connor W Coley
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific data 10 (1) (2023)
Thijs Stuyver, Kjell Jorner, Connor W Coley
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific data 10 (1) (2023)
Thijs Stuyver, Kjell Jorner, Connor W Coley
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific data 10 (1) (2023)
Shakir Ali Siddiqui, Thijs Stuyver, Sason Shaik, Kshatresh Dutta Dubey
Designed Local Electric Fields-Promising Tools for Enzyme Engineering. JACS Au 3 (12) (2023)
Shakir Ali Siddiqui, Thijs Stuyver, Sason Shaik, Kshatresh Dutta Dubey
Designed Local Electric Fields-Promising Tools for Enzyme Engineering. JACS Au 3 (12) (2023)
Shakir Ali Siddiqui, Thijs Stuyver, Sason Shaik, Kshatresh Dutta Dubey
Designed Local Electric Fields-Promising Tools for Enzyme Engineering. JACS Au 3 (12) (2023)
Kshatresh Dutta Dubey, Thijs Stuyver, Sason S Shaik
Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design. The journal of physical chemistry. B (2022)
Thijs Stuyver, Sason S Shaik
Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions. Journal of the American Chemical Society 143 (11) (2021)
Thijs Stuyver, Frank de Proft, Paul Geerlings, Sason Shaik
Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective". Journal of the American Chemical Society 143 (13) (2021)
Thijs Stuyver, Sason S Shaik
Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E2/SN2 Reactions. The Journal of organic chemistry 86 (13) (2021)
Totan Mondal, Sason S Shaik, Hilkka I Kenttämaa, Thijs Stuyver
Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis. Chemical science 12 (13) (2021)
Ruben Van Lommel, Rik H Verschueren, Wim M De Borggraeve, Freija De Vleeschouwer, Thijs Stuyver
Can the Philicity of Radicals Be Influenced by Oriented External Electric Fields? Organic letters (2021)
Thijs Stuyver, Rajeev Ramanan, Dibyendu Mallick, Sason S Shaik
Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H-Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues. Angewandte Chemie (International ed. in English) 59 (20) (2020)
Jyothish Joy, Thijs Stuyver, Sason S Shaik
Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions. Journal of the American Chemical Society 142 (8) (2020)
Thijs Stuyver, Frank de Proft, Paul Geerlings, Sason S Shaik
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society 142 (22) (2020)
Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita, Sason S Shaik
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations. Journal of the American Chemical Society 142 (22) (2020)
Sason S Shaik, David Danovich, Jyothish Joy, Zhanfeng Wang, Thijs Stuyver
Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control. Journal of the American Chemical Society 142 (29) (2020)
Thijs Stuyver, Sason S Shaik
Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. Journal of the American Chemical Society 142 (47) (2020)
Thijs Stuyver, David Danovich, Sason S Shaik
Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study. The journal of physical chemistry. A 123 (32) (2019)
Thijs Stuyver, David Danovich, Frank De Proft, Sason S Shaik
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers. Journal of the American Chemical Society 141 (24) (2019)
Thijs Stuyver, David Danovich, Sason S Shaik
Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective. The journal of physical chemistry. A 123 (9) (2019)
Junjing Gu, Wei Wu, Thijs Stuyver, David Danovich, Roald Hoffmann, Yuta Tsuji, Sason S Shaik
Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Journal of the American Chemical Society 141 (14) (2019)
Thijs Stuyver, Jing Huang, Dibyendu Mallick, David Danovich, Sason S Shaik
TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity. Journal of computational chemistry 41 (1) (2019)
Thijs Stuyver, Bo Chen, Tao Zeng, Paul Geerlings, Frank De Proft, Roald Hoffmann
Do Diradicals Behave Like Radicals? Chemical reviews 119 (21) (2019)
Thijs Stuyver, Mickael Perrin, Paul Geerlings, Frank De Proft, Mercedes Alonso
Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes. Journal of the American Chemical Society 140 (4) (2018)
Stijn Fias, Thijs Stuyver
Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules. The Journal of chemical physics 147 (18) (2018)
Thijs Stuyver, Tao Zeng, Yuta Tsuji, Paul Geerlings, Frank De Proft
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length. Nano letters 18 (11) (2018)
Thijs Stuyver, Nathalie Blotwijk, Stijn Fias, Paul Geerlings, Frank De Proft
Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (21) (2017)