The TheoCheM Group
Molecular Theoretical Chemistry 📍 Vrije Universiteit Amsterdam
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The TheoCheM Group | Team Profile Angewandte Chemie
The TheoCheM Group | Team Profile Angewandte Chemie
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Celebrating International Women’s day 2026: Women in physical chemistry Home
Celebrating International Women’s day 2026: Women in physical chemistry Home
Urea hydrogen-bond donor strengths: bigger is not always better - Physical Chemistry Chemical Physics (RSC Publishing)
Urea hydrogen-bond donor strengths: bigger is not always better - Physical Chemistry Chemical Physics (RSC Publishing)
The hydrogen-bond donor strength of ureas, widely used in hydrogen-bond donor catalysis, molecular recognition, and self-assembly, can be enhanced by increasing the size of the chalcogen X in the C [[double bond, length as m-dash]] X bond from O to S to Se and by introducing more electron-withdrawing substituen...
The spectrum from van der Waals to donor–acceptor bonding - Physical Chemistry Chemical Physics (RSC Publishing)
The spectrum from van der Waals to donor–acceptor bonding - Physical Chemistry Chemical Physics (RSC Publishing)
The chemical bond between halogenated borane Lewis acids and a variety of Lewis bases of varying strength (from strong to weak: NH3, MeCN, N2) has been quantum chemically explored using dispersion-corrected relativistic density functional theory (DFT) at ZORA-BLYP-D3(BJ)/TZ2P. We propose a unified picture of
Publications | TheoCheM
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Lone‐Pair Shielded Radicals: Beyond the Captodative Substitution Pattern - Beutick - 2026 - ChemistryEurope - Wiley Online Library
Lone‐Pair Shielded Radicals: Beyond the Captodative Substitution Pattern - Beutick - 2026 - ChemistryEurope - Wiley Online Library
Lone-pair shielded radical! This work demonstrates the generality of the lone-pair shielding effect, where a lone-pair-like orbital (red) shields the radical-electron orbital (green) associated with ...
Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition | The Journal of Physical Chemistry C
Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition | The Journal of Physical Chemistry C
The Copper‐Catalyzed Azide–Alkyne Cycloaddition Reaction: Why Two Is Faster than One - Vermeeren - 2026 - ChemPhysChem - Wiley Online Library
The Copper‐Catalyzed Azide–Alkyne Cycloaddition Reaction: Why Two Is Faster than One - Vermeeren - 2026 - ChemPhysChem - Wiley Online Library
Quantum chemical analyses uncover that the copper-catalyzed azide–alkyne cycloaddition favors the dinuclear catalyst mechanism over the mononuclear analog due to reduced steric Pauli repulsion betwee...
The Nature of Nonclassical Chalcogeno-Carbonyl Ligands
The Nature of Nonclassical Chalcogeno-Carbonyl Ligands
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