108 citations · 163 across the 3 of their papers we have counts for
4 papers
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…
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…