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.

這本杰出的雜志出版有關計算化學的所有方面的文章:分析，生物，無機，有機，物理和材料。計算化學雜志介紹了原始的研究，理論和方法論的當代發展，以及最先進的應用。計算領域包括從頭算和半經驗量子力學、密度泛函理論、分子力學、分子動力學、統計力學、化學信息學、生物分子結構預測、分子設計和生物信息學。