Journal of Chemical Theory and Computation

J. Chem. Theory Comput.

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.

https://pubs.acs.org/journal/jctcce

https://acs.manuscriptcentral.com/acs

AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036

American Chemical Society

Monthly

English

2005

UNITED STATES

化学-物理：原子、分子和化学物理

Transformative (TJ转换期刊是订阅式/混合期刊，但是正在积极转为完全开放获取期刊。查看ACS说明。)

http://www.ncbi.nlm.nih.gov/nlmcatalog?term=1549-9618%5BISSN%5D