Computational and Theoretical Chemistry《计算与理论化学》(一年14期). Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter. Reports on new methods, comprehensive assessments of existing methods, and applications to new types of problems are welcome.