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Thijs Stuyver

Publications

  • Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths
  • Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues
  • Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices
  • Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach
  • Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
  • Enhancing the conductivity of molecular electronic devices
  • Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions
  • Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules
  • How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
  • Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes
  • Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length
  • Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control
  • Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes
  • TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity
  • Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory
  • Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective
  • Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study
  • Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions
  • Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
  • Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues
  • Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers
  • Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis
  • Can the Philicity of Radicals Be Influenced by Oriented External Electric Fields?
  • Single-molecule conductance in a unique cross-conjugated tetra(aminoaryl)ethene
  • Extending conceptual DFT to include additional variables: oriented external electric field
  • Correction to “How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective”
  • Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E2/SN2 Reactions
  • Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti)Aromatic Compounds: Application to Expanded Porphyrins
  • Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?
  • Toward the Design of Bithermoelectric Switches
  • Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability
  • The relation between delocalization, long bond order structure count and transmission: An application to molecular wires
  • Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities
  • The Influence of Linkers on Quantum Interference: A Linker Theorem
  • Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.
  • Do Diradicals Behave Like Radicals?
  • Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design
  • Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
  • Machine Learning‐Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential
  • QMugs 1.1: quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
  • Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery
  • Comment on ‘Physics-based representations for machine learning properties of chemical reactions’
  • Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through‐Bond Transmission Paths
  • Designed Local Electric Fields─Promising Tools for Enzyme Engineering
  • Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions
  • Introduction to the Book
  • The Impact of Electric Fields on Chemical Structure and Reactivity
  • Computational Generation and Quantification of Electric Fields and Electrostatics-mediated Catalyst Optimization
  • TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input
  • Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
  • Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes
  • TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

Thijs Stuyver's public data