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Physical Chemistry Chemical Physics : PCCP|March 23, 2019
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical propertiesTom Bettens, Mercedes Alonso, Paul Geerlings, et al.
The Journal of Organic Chemistry|February 3, 2023
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical ForceTom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Chemical Science|June 14, 2021
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculationsTom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP|December 12, 2023
Wandering through quantum-mechanochemistry: from concepts to reactivity and switchesMercedes Alonso, Tom Bettens, Jochen Eeckhoudt, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 10, 2020
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis StudyTom Bettens, Sudip Pan, Frank De Proft, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 10, 2020
Mechanochemically Triggered Topology Changes in Expanded PorphyrinsTom Bettens, Marvin Hoffmann, Mercedes Alonso, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|January 21, 2020
Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT AnalysesTom Bettens, Mercedes Alonso, Frank De Proft, et al.
The Journal of Organic Chemistry|May 14, 2021
Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical CalculationsTom Bettens, Jochen Eeckhoudt, Marvin Hoffmann, et al.
Pharmaceuticals (Basel, Switzerland)|August 26, 2022
A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives-Towards an Improved Ligand Design and Tryptophan StackingRuben Van Lommel, Tom Bettens, Thomas M A Barlow, et al.
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