Q. Deng, J. M. Castillo-Robles, E. de Freitas Martins, P. Ordejón, J.-N. Gorges, P. Eiden, X.-B. Chen, P. Keil, and I. Cole

Mol. Syst. Des. Eng., 2024, Advance Article (2023)  DOI:10.1039/d3me00153a

https://doi.org/10.1039/D3ME00153A