The TheoCheM Group
Molecular Theoretical Chemistry đ Vrije Universiteit Amsterdam
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The TheoCheM Group | Team Profile Angewandte Chemie
The TheoCheM Group | Team Profile Angewandte Chemie
Academy | TheoCheM
Academy | TheoCheM
International Womenâs day 2026
Celebrating International Womenâs day 2026: Women in physical chemistry Home
Celebrating International Womenâs 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 donorâacceptor bonding - Physical Chemistry Chemical Physics (RSC Publishing)
The spectrum from van der Waals to donorâacceptor 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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How Fluorine Substituents Strengthen Aryl CâH Bonds
How Fluorine Substituents Strengthen Aryl CâH Bonds
We have investigated the nature and bond dissociation energies (BDEs) of the aromatic CâH bonds in fluorinated benzenes C6R5H (each R can be H or F) using quantitative KohnâSham molecular orbital theory and a matching energy decomposition analysis (EDA). The CâH bond becomes stronger as the number of fluorine atoms
LoneâPair Shielded Radicals: Beyond the Captodative Substitution Pattern - Beutick - 2026 - ChemistryEurope - Wiley Online Library
LoneâPair 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 CopperâCatalyzed AzideâAlkyne Cycloaddition Reaction: Why Two Is Faster than One - Vermeeren - 2026 - ChemPhysChem - Wiley Online Library
The CopperâCatalyzed AzideâAlkyne Cycloaddition Reaction: Why Two Is Faster than One - Vermeeren - 2026 - ChemPhysChem - Wiley Online Library
Eye-Openers | TheoCheM
Eye-Opener | Pascal Vermeeren
Vimeo
Eye-Opener | Pascal Vermeeren
Eye-Opener | Eva Blokker
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Eye-Opener | Eva Blokker
Eye-Opener | Trevor Hamlin
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Eye-Opener | Trevor Hamlin
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