WASHINGTON, Aug. 14 -- The Journal of Chemical Theory and Computation, a journal that focus on quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, quantum mechanics/molecular mechanics calculations, biomolecular structure prediction and molecular dynamics from the American Chemical Society, published research articles on the following topics in its Aug. 13, 2024, edition (Vol. 20, Issue 15):