2 papers
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…
cs.DS2016
Better partitions of protein graphs for subsystem quantum chemistry
Moritz von Looz, Mario Wolter, Christoph R. Jacob +1
Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Funct…