Computational and Theoretical Chemistry

Computational and Theoretical Chemistry publishes high quality articles (including original reports and reviews) of significance in computational and theoretical chemistry including those that deal with problems of structure, electronic structure, properties, energetics, weak interactions, mechanisms, thermodynamics and kinetics of reactions including catalytic reactions, and excitations including ultra-fast processes, involving atoms, molecules, clusters, surfaces, and bulk matter. The journal mainly focuses on

• Reports on new algorithms and comprehensive assessments of existing ones, and applications to new types of problems are especially welcome.

• New enhancements to computational and theoretical chemistry methods and applications, including quantum algorithms and machine-learning methods developed for electronic-structure methods, chemical modelling and simulation

• Methods directed to studies of large-scale phenomena and multi-scale methods with significant computational and theoretical chemistry component and their applications

• Manuscripts that apply standard methods to specific chemical problems and/or to specific molecules are appropriate if they report novel results for an important problem of high interest and/or if they are used to develop significant new insights.

Manuscripts including experimental results are welcome if strongly needed to support theoretical/computational results.