366 citations · 835 across the 10 of their papers we have counts for
3 papers · 1 filter
Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms
Mario Wolter, Moritz von Looz, Henning Meyerhenke +1
Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein--ligand interaction…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…