7 citations · 8 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 1 cited
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
Jessica A. Martinez B., Matteo De Santis, Michele Pavanello +2
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with…
physics.chem-ph2024★ 7 cited
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…