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Thijs Stuyver - Publications

Affiliations: 
Chimie ParisTech - École Nationale Supérieure de Chimie de Paris 
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28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Stuyver T, Coley CW. Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300387. PMID 36787246 DOI: 10.1002/chem.202300387  0.557
2023 Stuyver T, Jorner K, Coley CW. Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific Data. 10: 66. PMID 36725850 DOI: 10.1038/s41597-023-01977-8  0.614
2022 Tu Z, Stuyver T, Coley CW. Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery. Chemical Science. 14: 226-244. PMID 36743887 DOI: 10.1039/d2sc05089g  0.557
2022 Dubey KD, Stuyver T, Shaik S. Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design. The Journal of Physical Chemistry. B. PMID 36469939 DOI: 10.1021/acs.jpcb.2c06422  0.649
2022 Stuyver T, Coley CW. Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability. The Journal of Chemical Physics. 156: 084104. PMID 35232175 DOI: 10.1063/5.0079574  0.593
2021 Mondal T, Shaik S, Kenttämaa H, Stuyver T. Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis. Chemical Science. 12: 4800-4809. PMID 34163733 DOI: 10.1039/d0sc07111k  0.375
2021 Stuyver T, Shaik S. Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E/S2 Reactions. The Journal of Organic Chemistry. 86: 9030-9039. PMID 34152765 DOI: 10.1021/acs.joc.1c01010  0.47
2021 Stuyver T, De Proft F, Geerlings P, Shaik S. 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. PMID 33761248 DOI: 10.1021/jacs.1c02773  0.565
2021 Stuyver T, Shaik S. Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions. Journal of the American Chemical Society. PMID 33689334 DOI: 10.1021/jacs.1c00307  0.477
2021 Clarys T, Stuyver T, De Proft F, Geerlings P. Extending conceptual DFT to include additional variables: oriented external electric field. Physical Chemistry Chemical Physics : Pccp. 23: 990-1005. PMID 33404573 DOI: 10.1039/d0cp05277a  0.476
2020 Stuyver T, Shaik S. 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: 20002-20013. PMID 33180491 DOI: 10.1021/jacs.0c09041  0.43
2020 Shaik S, Danovich D, Joy J, Wang Z, Stuyver T. 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. PMID 32551571 DOI: 10.1021/Jacs.0C05128  0.525
2020 Dutta Dubey K, Stuyver T, Kalita S, Shaik S. 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. PMID 32369357 DOI: 10.1021/Jacs.9B13029  0.474
2020 Stuyver T, De Proft F, Geerlings P, Shaik S. 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. PMID 32366103 DOI: 10.1021/Jacs.0C02390  0.588
2020 Stuyver T, Ramanan R, Mallick D, Shaik S. Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H-Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues. Angewandte Chemie (International Ed. in English). PMID 32097514 DOI: 10.1002/Anie.201916592  0.595
2020 Joy J, Stuyver T, Shaik S. Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions. Journal of the American Chemical Society. PMID 31994390 DOI: 10.1021/Jacs.9B11507  0.489
2019 Stuyver T, Chen B, Zeng T, Geerlings P, De Proft F, Hoffmann R. Do Diradicals Behave Like Radicals? Chemical Reviews. PMID 31593450 DOI: 10.1021/Acs.Chemrev.9B00260  0.56
2019 Stuyver T, Huang J, Mallick D, Danovich D, Shaik S. TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity. Journal of Computational Chemistry. PMID 31568581 DOI: 10.1002/Jcc.26072  0.619
2019 Yu D, Stuyver T, Rong C, Alonso M, Lu T, De Proft F, Geerlings P, Liu S. Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory. Physical Chemistry Chemical Physics : Pccp. PMID 31389933 DOI: 10.1039/C9Cp01623F  0.463
2019 Stuyver T, Danovich D, Shaik S. 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. PMID 31318209 DOI: 10.1021/Acs.Jpca.9B06096  0.434
2019 Stuyver T, Danovich D, De Proft F, Shaik S. Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers. Journal of the American Chemical Society. PMID 31140274 DOI: 10.1021/Jacs.9B04982  0.515
2019 Gu J, Wu W, Stuyver T, Danovich D, Hoffmann R, Tsuji Y, Shaik S. 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. PMID 30887801 DOI: 10.1021/Jacs.9B01420  0.572
2019 Stuyver T, Danovich D, Shaik S. Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence Bond Perspective. The Journal of Physical Chemistry. A. PMID 30735375 DOI: 10.1021/Acs.Jpca.9B01095  0.395
2018 Stuyver T, Zeng T, Tsuji Y, Geerlings P, De Proft F. Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length. Nano Letters. PMID 30346793 DOI: 10.1021/Acs.Nanolett.8B03503  0.408
2018 Stuyver T, Perrin M, Geerlings P, De Proft F, Alonso M. Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes. Journal of the American Chemical Society. 140: 1313-1326. PMID 29291371 DOI: 10.1021/Jacs.7B09464  0.449
2017 Stuyver T, Blotwijk N, Fias S, Geerlings P, De Proft F. 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: 3012-3022. PMID 28815828 DOI: 10.1002/Cphc.201700874  0.446
2017 Borden WT, Hoffmann R, Stuyver T, Chen B. Dioxygen: What Makes This Triplet Diradical Kinetically Persistent? Journal of the American Chemical Society. PMID 28613073 DOI: 10.1021/Jacs.7B04232  0.387
2013 Fias S, Boisdenghien Z, Stuyver T, Audiffred M, Merino G, Geerlings P, de Proft F. Analysis of aromaticity in planar metal systems using the linear response kernel. The Journal of Physical Chemistry. A. 117: 3556-60. PMID 23534921 DOI: 10.1021/Jp401760J  0.409
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