Aims & Scope

The Journal of Chemical Theory and Computation is a bi-weekly peer-reviewed journal that publishes papers on new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications.

Specific topics include but are not limited to:

    Advances in ab initio quantum mechanics, density functional theory
    Molecular dynamics and Monte Carlo simulations
    Ab initio dynamics for chemical reactions
    Solvation models
    QM/MM methods for complex chemical processes
    New theories for quantum computers and their chemical applications
    Artificial Intelligence, machine learning, data science for chemical theory and computation
    Computational chemistry packages that present innovative methods
    Design and properties of new materials and bio-molecular systems
    Novel theories and applications in surface science
    Biomolecular dynamics for protein folding/phase separation

The Journal welcomes submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science. The Journal does not consider papers on the following topics:

    Straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics.