366 citations · 835 across the 10 of their papers we have counts for
10 papers
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…
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…
Epitaxial Growth of Pentacene on Alkali Halide Surfaces Studied by Kelvin Probe Force Microscopy
Julia L. Neff, Peter Milde, Carmen Pérez León +4
In the field of molecular electronics thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the str…
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…
On the benefits of localized modes in anharmonic vibrational calculations for small molecules
Pawel T. Panek, Christoph R. Jacob
Anharmonic vibrational calculations can already be computationally demanding for relatively small molecules. The main bottlenecks lie in the construction of the potential energy su…
Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate…
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
Stephan Bernadotte, Andrew J. Atkins, Christoph R. Jacob
For electronic excitations in the ultraviolet and visible range of the electromagnetic spectrum, the intensities are usually calculated within the dipole approximation, which assum…
Spin in Density-Functional Theory
Christoph R. Jacob, Markus Reiher
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-fun…