The Theoretical and Computational Chemistry section of the journal Current Chinese Science publishes original research articles, letters, reviews/mini-reviews, and guest edited thematic issues in all areas of theoretical and computational chemistry. Articles may be focused largely, but not exclusively, on contributions from China.

This section is not limited to a specific aspect of the field but is instead devoted to a wide range of sub fields in the area. Articles of interdisciplinary nature are particularly welcome. Papers reporting new theories, methodologies, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are of special interest to the readers of this journal. Specific topics include advances in or applications of an initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics.