Theoretical and Computational Chemistry

The development of new electronic structure approaches and force fields along with dynamics methods and other non-equilibrium techniques, combined with a tremendous increase in computational power, has rendered computational chemistry a powerful tool for the study of structure and reactivity in chemistry.

Computational chemistry is used to make quantitative predictions on the reactivity of molecules in complex reaction conditions as well as spectroscopic results obtained using sophisticated experimental setups. Methods have been developed for excited and charged states, open-shell electrons, and strong correlations. Using advanced sampling techniques, it is possible to model rare events and to scan large conformational spaces. Moreover, new methods for analysing electron densities and many-electron wave functions and their application have provided new conceptual insights into chemistry on a microscopic quantum scale.

This section covers the full range of Theoretical and Computational Chemistry. We invite original contributions and review articles including (but are not limited to):

• Computational studies providing physical insight on the structure and reactivity of molecules, complexes, clusters, and condensed-phase systems of chemical interest;
• Modelling of excited states, dynamics, non-equilibrium processes, and rare events;
• Conceptual advances in terms of our understanding of densities, density matrices, and wave functions;
• Development and application of computational methods, including information science, data-driven, and quantum information theory approaches, related to any of the above tasks.