Journal of Chemical Theory and Computation

期刊简介：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.

【译文】该期刊发表关于量子电子结构、分子动力学和统计力学的新理论、方法及其重要应用的论文。具体主题包括从头算量子力学、密度泛函理论、新材料的设计和性质、表面科学、蒙特卡洛模拟、溶剂化模型、量子力学/分子力学计算、生物分子结构预测以及广义分子动力学，包括气相动力学、从头算动力学、生物分子动力学和蛋白质折叠/相分离。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。我们还欢迎关于计算化学软件包的论文，这些论文提出了创新的方法。该期刊不考虑仅应用于已建立方法的单类系统（包括DFT、传统波函数理论和分子动力学）的直接应用论文。该期刊倾向于接受那些在理论、方法和数据科学方面有进展，并应用于化学和材料科学中引人入胜问题的论文。