COVER GALLERY

Insights that Made the Cover

A collection of front and back cover features highlighting TheoCheM research in scientific journals.

2026

2025

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.

2025

2025

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2021

2026

2025

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.

2025

2025

2024

2024

2024

2023

2023

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2023

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2021