Journal of Chemical Theory and Computation Impact Factor, Indexing, Ranking 2024

The Journal of Chemical Theory and Computation is a bi-weekly peer-reviewed journal that publishes papers on new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications.Specific topics include but are not limited to: Advances in ab initio quantum mechanics, density functional theory Molecular dynamics and Monte Carlo simulations Ab initio dynamics for chemical reactions Solvation models QM/MM methods for complex chemical processes New theories for quantum computers and their chemical applications Artificial Intelligence, machine learning, data science for chemical theory and computation Computational chemistry packages that present innovative methods Design and properties of new materials and bio-molecular systems Novel theories and applications in surface science Biomolecular dynamics for protein folding/phase separationThe Journal welcomes submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science. The Journal does not consider papers on the following topics: Straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics.

《化学理论与计算杂志》为一本双周出版的同行评审期刊，该期刊致力于发表关于量子电子结构、分子动力学和统计力学等领域的新理论、方法及其重要应用的研究论文。具体主题包括但不限于：基于从头算的量子力学进展、密度泛函理论、分子动力学与蒙特卡洛模拟、化学反应的从头算动力学、溶剂化模型、复杂化学过程的量子力学/分子力学方法、量子计算机及其化学应用的新理论、人工智能、机器学习与数据科学在化学理论与计算中的应用、呈现创新方法的计算化学软件、新材料和生物分子系统的设计及其性质、表面科学中的新颖理论与应用、蛋白质折叠/相分离的生物分子动力学。本刊欢迎包含理论、方法与数据科学进展，并应用于化学与材料科学中引人入胜问题的论文投稿。本刊不考虑以下主题的论文：仅对已建立方法的单类系统进行直接应用的研究，包括DFT、传统波函数理论与分子动力学。