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Computational chemistry

Definition

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and properties of molecules and materials. Computational chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials.

News and Comment

Lower-cost alternatives to platinum electrocatalysts are being explored for the sustainable production of hydrogen, but often trial-and-error approaches are used for their development. Now, principles are elucidated that suggest pathways to rationally design efficient metal-free electrocatalysts based on doped graphene.

Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.

Selecting compounds for the chemical library is the foundation of high-throughput screening (HTS). After some years and multiple HTS campaigns, many molecules in the Novartis and NIH Molecular Libraries Program screening collections have never been found to be active. An in-depth exploration of the bioactivity of this 'dark matter' does in fact reveal some compounds of interest.

In 1972, Baird showed theoretically that the electron counting rule for aromaticity and antiaromaticity in the lowest ππ* triplet state is opposite to that in the electronic ground state. A pair of compounds that manifests this reversal in character has now been identified and characterized experimentally for the first time.

Computations of the energetics and mechanism of the Morita–Baylis–Hillman reaction are “not even wrong” when compared with experiments. While computational abstinence may be the purest way to calculate challenging reaction mechanisms, taking prophylactic measures to avoid regrettable outcomes may be more realistic.