Computational science articles within Nature Chemistry

Featured

• Q&A | 16 August 2021

  Artificial, augmented and automated chemistry

  Jeremy Frey, professor of physical chemistry at the University of Southampton and principal investigator for the AI3SD Network+, talks with Nature Chemistry about the perils of uncertainty in the quality of machine learning data and the synergies between AI and other technologies.

  • Russell Johnson

• Article | 04 July 2010

  Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

  The anomeric effect, which influences the position of polar substituents in the chair conformation of various heterocycles, is commonly rationalized using hyperconjugation. Now, by theoretically studying molecules that display the anomeric effect, strong evidence is provided that hyperconjugation is not responsible and it is better interpreted in terms of electrostatics.

  • Yirong Mo