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Article
Open AccessFast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of molecules adsorbed on surfaces. This is done via density functional theory but for large organic molecules it requires eno...
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Article
Open AccessReaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactio...
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Article
Reinforcement learning supercharges redox flow batteries
Designing viable molecular candidates is pivotal to devising low-cost and sustainable storage systems. A reinforcement learning framework has been developed that can identify stable candidates for redox flow b...
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Article
Publisher Correction: Organic reactivity from mechanism to machine learning
A Correction to this paper has been published: https://doi.org/10.1038/s41570-021-00272-7.
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Article
Organic reactivity from mechanism to machine learning
As more data are introduced in the building of models of chemical reactivity, the mechanistic component can be reduced until ‘big data’ applications are reached. These methods no longer depend on underlying me...
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Article
Open AccessEnergetics of Baird aromaticity supported by inversion of photoexcited chiral [4n]annulene derivatives
For the concept of aromaticity, energetic quantification is crucial. However, this has been elusive for excited-state (Baird) aromaticity. Here we report our serendipitous discovery of two nonplanar thiophene-...
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Article
Open AccessMetal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene
The first hydrogenation step of benzene, which is endergonic in the electronic ground state (S0), becomes exergonic in the first triplet state (T1). This is in line with Baird’s rule, which tells that benzene is ...
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Article
Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals
The consequence of unpaired electrons in organic molecules has fascinated and confounded chemists for over a century. The study of open-shell molecules has been rekindled in recent years as new synthetic metho...
