Revista - Journal of Chemical Theory and Computation

1. E. Ibrahim, Y. Lysogorskiy, R. Drautz and P. Piaggi
Journal of Chemical Theory and Computation 22, 4758 (2026)
Water Phase Diagram from a General-Purpose Atomic Cluster Expansion Potential

2. D. De Sancho, A. Kubas, P. H. Wang, J. Blumberger and R. B. Best
Journal of Chemical Theory and Computation 11, 1919 (2015)
Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin

3. L. A. Constantin and J.M. Pitarke
Journal of Chemical Theory and Computation 5, 895 (2009)
The Many-Body Exchange-Correlation Hole at Metal Surfaces