Tobias C. Kerscher

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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)
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)
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, {[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)
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)
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)
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)
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