《理論與計算化學雜志》(JTCC)是一份國際性的跨學科雜志，旨在全面報道理論和計算化學領域不斷擴大的研究的最新進展和應用。JTCC定期發表關于新方法、軟件、web服務器和數據庫開發的文章和評論。對現有理論和計算方法的應用也表示歡迎，這些方法對重要問題產生了重大的新見解。鼓勵發表聯合計算和實驗研究的論文。如果沒有解決重大的科學問題，該雜志不會考慮用現有軟件包直接計算分子性質的手稿。該雜志涵蓋的領域包括分子動力學、計算機輔助分子設計、突變對大分子穩定性和動力學的建模影響、量子力學、統計力學等相關主題。

The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.