Journal of Chemical Theory and Computation

The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. 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.

Journal of Chemical Theory and Computation 欢迎关于报告量子电子结构、分子动力学和统计力学方面的新理论、方法和/或重要应用的论文。 具体主题包括从头算量子力学、密度泛函理论、新材料的设计和性能、表面科学、蒙特卡罗模拟、溶剂化模型、QM/MM计算、生物分子结构预测和最广泛意义上的分子动力学的进展或应用 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。 该期刊不考虑直接应用已知方法（包括 DFT 和分子动力学）的论文，鼓励包含理论或方法论进展以及对引人注目的问题的应用的投稿。