If chemical journals don't explicitely exclude purely theoretical work, most of them may accept them. But there are also dedicated computational chemistry journals like

J. Comput. Chem.

WIREs comput. mol. sci.

comput. biol. chem.

Hi! Here's a list of journals relevant to your works. Hope it helps.

1. Journal of Biomolecular Structure and Dynamics, https://www.tandfonline.com/toc/tbsd20/current

2. Molecular Diversity, https://link.springer.com/journal/11030

3. Chemical Papers, https://link.springer.com/journal/11696

4. Chemical Physics Impact, https://www.sciencedirect.com/journal/chemical-physics-impact/about/insights

5. Journal of Molecular Structure, https://www.sciencedirect.com/journal/journal-of-molecular-structure

Hello

Please refer to the attached excel file.

Regards

Thank [email protected]