The most important is that your research has "broad interest".

 

The following is the detailed requirements for your research.

(a) the level of theory and methodology employed must be adequate for the problem at hand, (b) theoretical findings must be strongly correlated with experimental observables and relevant experimental data (to the extent available), and (c) the manuscript must provide significant chemical insights and have substantial predictive

 

The reason for the first requirement is obvious. The second emphasizes the importance of tying computational

manuscripts that are published in JACS to experiments that have already been done. The third requirement is that, either implicitly or explicitly, a manuscript should make some predictions about the outcomes of experiments that have not yet been performed.

 

Reference:

Weston Thatcher Borden. Current Applications of Computational Chemistry in JACS—Molecules, Mechanisms, and Materials. J. Am. Chem. Soc. 2011, 133, 14841-14843