List of works - Thijs Stuyver

Analysis of aromaticity in planar metal systems using the linear response kernel

scientific article published on 15 April 2013

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

scientific article published on 31 July 2019

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

scientific article published in January 2018

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

scientific article published in March 2015

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

scientific article published on 02 April 2019

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

scientific article published on 14 June 2017

Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length

scientific article published on 25 October 2018

Do Diradicals Behave Like Radicals?

scientific article published on 08 October 2019

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

scientific article published on 10 June 2019

Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths.

scientific article published on 16 August 2017

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

scientific article published on 06 January 2021

Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules.

scientific article

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

scientific article published on 01 August 2019

Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective

scientific article published on 20 February 2019

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

scientific article published on 25 February 2020

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

scientific article published on 12 February 2020

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

scientific article published in 2022

Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions

scientific article published in 2023

Single-molecule conductance in a unique cross-conjugated tetra(aminoaryl)ethene

scientific article published on 16 December 2020

TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity

scientific article published on 30 September 2019

Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes

scientific article published on 12 November 2020

List of works by Thijs Stuyver