Theoretical chemistry

Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

Latest Research and Reviews

News and Comment

  • Comments & Opinion
    | Open Access

    While sp2-hybridized carbon atoms in hydrocarbons typically contribute only one electron to their aromaticity, metals have more electrons from d or f orbitals available for participating in conjugation in organometallics, complicating the electron counting as well as analysis of their aromaticity. Here, the author comments on the challenges towards understanding aromaticity in organometallics and outlines several remaining questions that have yet to be answered.

    • Jun Zhu
  • Research Highlights |

    Exact solution to the Schrödinger equation for multiple electron systems typically comes at high computational cost. PauliNet uses deep learning quantum Monte Carlo to find multidimensional wavefunctions that describe molecules with up to 30 electrons.

    • Gabriella Graziano
  • Comments & Opinion
    | Open Access

    Over the last decade, we have witnessed the emergence of ever more machine learning applications in all aspects of the chemical sciences. Here, we highlight specific achievements of machine learning models in the field of computational chemistry by considering selected studies of electronic structure, interatomic potentials, and chemical compound space in chronological order.

    • O. Anatole von Lilienfeld
    •  & Kieron Burke
  • Comments & Opinion
    | Open Access

    Chemical reaction networks (CRNs) are prototypical complex systems because reactions are nonlinear and connected in intricate ways, and they are also essential to understand living systems. Here, the author discusses how recent developments in nonequilibrium thermodynamics provide new insight on how CRNs process energy and perform sophisticated tasks, and describes open challenges in the field.

    • Massimiliano Esposito