THEOCHEM GROUP | VRIJE UNIVERSITEIT AMSTERDAM

THEOCHEM GROUP | VRIJE UNIVERSITEIT AMSTERDAM

Molecular theory. Real chemical insight.

Molecular theory. Real chemical insight.

An international research group advancing theoretical chemistry, molecular design, and computational methods.

ABOUT US

Advancing chemical understanding

Advancing chemical understanding

TheoCheM is an international and diverse team of computational and theoretical chemists developing innovative theories and methods for the prediction and rational design of molecules, nanostructures, materials, and efficient chemical processes.

We develop powerful chemical theories and methods that enable the prediction and rational design of target molecules, nanostructures, and materials, as well as more efficient chemical processes toward these compounds, grounded in quantum mechanics and computer simulations.

We cover in essence all areas of molecular and surface chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, to biological and medicinal chemistry.

| RECENT NEWS

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The TheoCheM Group Molecular Theoretical Chemistry 📍 Vrije Universiteit Amsterdam
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The TheoCheM Group Molecular Theoretical Chemistry 📍 Vrije Universiteit Amsterdam
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THEOCHEM ACADEMY

THEOCHEM ACADEMY

Professional training for computational chemistry

Professional training for computational chemistry

Professional training for computational chemistry

Build practical insight through focused courses in chemical theory, molecular modelling, and computational tools (co)developed by the TheoCheM group.

Build practical insight through focused courses in chemical theory, molecular modelling, and computational tools (co)developed by the TheoCheM group.

Explore the Academy

THEOCHEM SCIENTIFIC

THEOCHEM SCIENTIFIC

Expert knowledge and simulations for R&D

Expert knowledge and simulations for R&D

Expert knowledge and simulations for R&D

Where TheoCheM Group partners with industry to deliver tailored computational chemistry research and on-demand modeling services.

Where TheoCheM Group partners with industry to deliver tailored computational chemistry research and on-demand modeling services.

Explore our services

PUBLICATIONS

Insights that made the cover

Explore the TheoCheM Group’s latest articles, cover features, and collaborative research across theoretical chemistry.

  • Quantum chemical activation strain analyses reveal that an iron catalyst’s reactivity trend in activating C(spn)–X bonds mirrors that of a palladium catalyst. Reactivity increases by two distinct mechanisms: i) as the C(spn)–X bond becomes progressively weaker from X = F to Cl to Br to I, resulting in a more facile bond rupture, and ii) as the steric shielding at the pertinent carbon atom diminishes from C(sp3)–X to C(sp2)–X to C(sp)–X, leading to less steric clash and therefore a more stabilizing catalyst–substrate interaction.

Browse publications

RECENT PUBLICATIONS

The Anomalously High Boiling Point of Water Revisited

The Anomalously High Boiling Point of Water Revisited

Origin of Transition Metal Binding Preferences in Pyridinic and Pyrrolic Nitrogen-Doped Graphene Single-Atom Catalysts

Origin of Transition Metal Binding Preferences in Pyridinic and Pyrrolic Nitrogen-Doped Graphene Single-Atom Catalysts

The concept of aromaticity after 200 years of benzene

The concept of aromaticity after 200 years of benzene

PyOrbb—Automated Analyses of Orbital-Interaction Mechanisms

PyOrbb—Automated Analyses of Orbital-Interaction Mechanisms

Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

Organic Radical Reactivity: Activation and Deactivation through Alkyl Substitution

Intrinsic Charge Polarization Governs Hydrogen-bonding Strength in Amide vs. Imide Self-Association

Intrinsic Charge Polarization Governs Hydrogen-bonding Strength in Amide vs. Imide Self-Association

RESEARCH

Chemical theories and methods we have developed

Chemical theories and methods we have developed

From foundational theory to applied molecular design, our work connects quantum mechanics with the complexity of chemical systems.

From foundational theory to applied molecular design, our work connects quantum mechanics with the complexity of chemical systems.

Check out our Team Profile in Angewandte Chemie

Activation strain model for chemical bonding and reactivity

Activation strain model for chemical bonding and reactivity

A framework for understanding reactivity by separating structural distortion from interaction effects.

Quantitative Kohn–Sham MO theory & the (open-shell) EDA

Quantitative Kohn–Sham MO theory & the (open-shell) EDA

Molecular orbital analysis that brings electronic structure into a clear, chemically useful perspective.

Voronoi deformation density (VDD) charge density analysis

Voronoi deformation density (VDD) charge density analysis

Charge-density analysis for revealing how atoms and fragments change as molecules form and react.

OUR HOME

Part of the Department of Chemistry and Pharmaceutical Sciences

Part of the Department of Chemistry and Pharmaceutical Sciences

TheoCheM is based at Vrije Universiteit Amsterdam, where we combine fundamental research, education, and an international research culture.

Discover VU Theoretical Chemistry