Journal of Chemical Theory and Computation

简称：J. Chem. Theory Comput.

ISSN：1549-9618

ESSN：1549-9618

所属分区：1区

出版地：UNITED STATES

出版周期：Monthly

创刊时间：2005

研究方向：化学-物理：原子、分子和化学物理

Journal of Chemical Theory and Computation英文简介

The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications. Specific topics include advances in 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/phase separation. New theories for quantum computers and their applications are welcome, as well as the combination of data science, theory, and computations relevant to chemistry. We also welcome papers on computational chemistry packages that present innovative methods. The Journal does not consider papers that are straightforward applications on only single-class systems of well-established methods, including DFT, traditional wave function theories, and molecular dynamics. The Journal favors submissions that include advances in theory, methodology, and data science with applications to compelling problems in chemistry and materials science.

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