《化學理論與計算》雜志發表論文，報道量子電子結構、分子動力學和統計力學中的新理論、新方法和/或重要應用。特定的主題包括量子力學從頭開始或應用程序的發展,密度泛函理論,設計和新材料的性質,表面科學、蒙特卡羅模擬,溶解模型,QM / MM計算,生物分子結構預測,以及分子動力學在最廣泛的意義上包括氣相動力學,從頭開始動力學,生物分子動力學,蛋白質折疊。該雜志不認為論文是已知方法的直接應用，包括DFT和分子動力學。《華爾街日報》更傾向于那些在理論或方法論上取得進步，并將其應用于引人注目的問題的論文。

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.