Journal of Chemical Theory and Computation

Journal of Chemical Theory and Computation 收录的论文包括量子电子结构、分子动力学和统计力学中的新理论、新方法和重要应用。期刊欢迎量子计算机及其应用的新理论，以及与化学相关的数据科学、理论和计算的结合的文章。我们也欢迎关于提出创新方法的计算化学软件包的论文。本刊不考虑已知成熟方法的直接应用的稿件，包括密度泛函理论计算和分子动力学，但鼓励那些在理论、方法或数据科学方面取得进展、并能应用于重大问题的论文。The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications. Specific topics include advances in ab 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 in the broadest sense, including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding/phase separation. New theories for quantum computers and their applications are welcome, as well as the combination of data science, theory, and computations relevant to chemistry. We also welcome papers on computational chemistry packages that present innovative methods. The Journal does not consider papers that are straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics. The Journal favors submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science.