《化学理论与计算》杂志发表论文，报道量子电子结构、分子动力学和统计力学中的新理论、新方法和/或重要应用。特定的主题包括量子力学从头开始或应用程序的发展,密度泛函理论,设计和新材料的性质,表面科学、蒙特卡罗模拟,溶解模型,QM / MM计算,生物分子结构预测,以及分子动力学在最广泛的意义上包括气相动力学,从头开始动力学,生物分子动力学,蛋白质折叠。该杂志不认为论文是已知方法的直接应用，包括DFT和分子动力学。《华尔街日报》更倾向于那些在理论或方法论上取得进步，并将其应用于引人注目的问题的论文。
https://acs.manuscriptcentral.com/acs
The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics. Specific topics include advances in or applications of 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. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
