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Deliberate evasion of narcotic legislation: Trends visualized in commercial mixtures of new psychoactive substances analyzed by GC-solid deposition-FTIR

Forensic chemistry, 2021-08, Vol.25, p.100346, Article 100346

2021

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Differentiation of chloromethcathinone (CMC) isomers: The new kid on the block after methylmethcathinone (MMC) control in the Netherlands

Forensic chemistry, 2024-09, Vol.40, p.100599, Article 100599

2024

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Benefits of derivatization in GC–MS-based identification of new psychoactive substances

Forensic chemistry, 2020-08, Vol.20, p.100273, Article 100273

2020

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TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

Journal of computational chemistry, 2024-10, Vol.45 (27), p.2308-2317

Stuyver, Thijs

2024

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Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

The Journal of chemical physics, 2022-02, Vol.156 (8), p.084104-084104

2022

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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, 2020-07, Vol.142 (29), p.12551-12562

2020

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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, 2020-11, Vol.142 (47), p.20002-20013

2020

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Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions

Journal of the American Chemical Society, 2020-02, Vol.142 (8), p.3836-3850

2020

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Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions

Journal of the American Chemical Society, 2021-03, Vol.143 (11), p.4367-4378

2021

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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, 2017-11, Vol.147 (18), p.184102-184102

2017

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Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Journal of the American Chemical Society, 2017-07, Vol.139 (26), p.9010-9018

2017

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Do Diradicals Behave Like Radicals?

Chemical reviews, 2019-11, Vol.119 (21), p.11291-11351

2019

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External electric field effects on chemical structure and reactivity

Wiley interdisciplinary reviews. Computational molecular science, 2020-03, Vol.10 (2), p.e1438-n/a

2020

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Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

Chemical science (Cambridge), 2023-01, Vol.14 (2), p.226-244

2023

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Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

Journal of physical chemistry. C, 2015-11, Vol.119 (47), p.26390-26400

2015

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Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

Journal of the American Chemical Society, 2019-06, Vol.141 (24), p.9719-9730

2019

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Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues

Angewandte Chemie International Edition, 2020-05, Vol.59 (20), p.7915-7920

International ed. in English, 2020

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The Influence of Linkers on Quantum Interference: A Linker Theorem

Journal of physical chemistry. C, 2017-07, Vol.121 (27), p.14451-14462

2017

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Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

Journal of the American Chemical Society, 2018-01, Vol.140 (4), p.1313-1326

2018

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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, 2020-06, Vol.142 (22), p.10102-10113

2020

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Extending conceptual DFT to include additional variables: oriented external electric field

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.99-15

2021

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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, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (32), p.7133-7141

2019

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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, 2020-06, Vol.142 (22), p.9955-9965

2020

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Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094103-094103

2015

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Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (33), p.18195-1821

2019

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Deliberate evasion of narcotic legislation: Trends visualized in commercial mixtures of new psychoactive substances analyzed by GC-solid deposition-FTIR

Differentiation of chloromethcathinone (CMC) isomers: The new kid on the block after methylmethcathinone (MMC) control in the Netherlands

Benefits of derivatization in GC–MS-based identification of new psychoactive substances

TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

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

Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions

Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution 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

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Do Diradicals Behave Like Radicals?

External electric field effects on chemical structure and reactivity

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues

The Influence of Linkers on Quantum Interference: A Linker Theorem

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective

Extending conceptual DFT to include additional variables: oriented external electric field

Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations

Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

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