Tobias C. Kerscher

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The segregation profile of the Pt(25)Rh(75)(100) surface is studied by the combination of density functional theory calculations with the cluster-expansion method and Monte Carlo simulations. We construct the stability diagram for the surface layers, which allows the prediction of the most stable atomic configuration for a given average concentration in(More)
Following photoexcitation at 80 K, two phenomena were detected on solid samples of a single substance, the tetraphenylborate of the [Ru(NO)(terpy)(L)](+) cation (terpy = 2,2':6',2''-terpyridine, L = glycolate(2-) [oxyacetate]): the formation of photoinduced linkage isomers of the nitrosyl ligand, and photorelease of nitric oxide. Populations of about 9% and(More)
In the title compound, C(10)H(10)N(6), the three N atoms in the 2-positions of the pyrazole rings (the ones not bridging to the central C atom are acceptors for weak C-H⋯N contacts with H⋯N distances ranging from 2.49 to 2.59 Å). These furnish the formation of layers perpendicular to [100]. An ortho-rhom-bic polymorph of the title compound has already been(More)
In the title compound, {[Na(C(4)H(7)O(3))(H(2)O)(2)]·H(2)O}(n), the sodium ion is octa-hedrally coordinated by two bridging 1,4-anhydro-erythritolate ligands, unexpectedly coordinated by the ring oxygen and four water ligands. This bonding pattern leads to one-dimensional anti-tactical polymeric chains along [010]. One of the exocyclic O atoms of the(More)
The title compound, C(4)H(10)N(+)·Cl(-), was obtained as a decomposition product from 2,6-bis-(pyrrolidin-yl)pyridine. The anion lies on the same cristallographic mirror plane as the N atom of the cation, the complete cation being generated by mirror symmetry. The anions and cations are connected by N(+)-H⋯Cl(-) hydrogen bonds into chains along [100]. The(More)
In the crystal structure of the title compound, C(10)H(22)O(2), co-operative chains of O-H⋯O hydrogen bonds are established by intra- as well as inter-molecular inter-actions. These hydrogen bonds connect the mol-ecules into infinite strands along [100], with a binary level graph-set descriptor C(2) (2)(4). Excluding the H atoms on the hydr-oxy groups, the(More)
We present an efficient parallel algorithm for lattice gas Monte Carlo simulations in the framework of an Ising model that allows arbitrary interaction on any lattice, a model often called a cluster expansion. Thermodynamic Monte Carlo simulations strive for the equilibrium properties of a system by exchanging atoms over a long range, while preserving(More)
The title compound, C(6)H(7)NO(2), is essentially planar with a dihedral angle of 3.6 (3)° between the pyrrole ring and the methoxy-carbonyl O/C/O/C plane. In the crystal structure, the N atom is a hydrogen-bond donor to the carboxylate C=O O atom of the neighboring mol-ecule. These inter-molecular hydrogen bonds lead to the formation of helical chains(More)
In the title compound, C(8)H(12)N(2)O(2), mol-ecules are inter-connected by weak C-H⋯O contacts with H⋯O distances of 2.30 Å, resulting in the formation of chains along [100]. According to graph-set analysis, the unitary descriptor of these chains is C(5). In addition, there are π-π stacking inter-actions between pyrazole rings (centroid distance = 3.878 Å(More)
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