中文简介
这本杰出的杂志出版有关计算化学的所有方面的文章:分析，生物，无机，有机，物理和材料。计算化学杂志介绍了原始的研究，理论和方法论的当代发展，以及最先进的应用。计算领域包括从头算和半经验量子力学、密度泛函理论、分子力学、分子动力学、统计力学、化学信息学、生物分子结构预测、分子设计和生物信息学。
英文简介
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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