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
• Combining component screening, machine learning and molecular engineering for the design of high-performance inverted perovskite solar cells
• Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture
• Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning
• Abiotic Ribonucleoside Formation in Aqueous Microdroplets: Mechanistic Exploration, Acidity, and Electric Field Effects
• What can be learned from the electrostatic environments within nitrogenase enzymes?