Adrian Lange

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A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation(More)
Navigational queries are among the most natural query patterns for RDF data, but yet most existing RDF query languages fail to cover all the varieties inherent to its triple-based model, including SPARQL 1.1 and its derivatives. As a consequence, the development of more expressive RDF languages is of general interest. With TriAL* [14], there exists an(More)
Polarizable continuum models (PCMs) are a widely used family of implicit solvent models based on reaction-field theory and boundary-element discretization of the solute/continuum interface. An often overlooked aspect of these theories is that discretization of the interface typically does not afford a continuous potential energy surface for the solute. In(More)
The Kelvin force in a layer of magnetic fluid subjected to a homogeneous magnetic field and local heating is studied. The study is motivated by the question about the corresponding Kelvin force density [M. Liu, Phys. Rev. Lett. 84, 2762 (2000)]. It is shown that the usual and the newly proposed formulation of the Kelvin force are entirely equivalent. It is(More)
Using as benchmarks a series of increasingly large hydrated uracil clusters, we examine the nature and extent of charge-transfer (CT) contamination in condensed-phase, time-dependent density-functional theory. These calculations are plagued by a large number of spurious CT excitations at energies comparable to (and sometimes below) the valence excitation(More)
The decay of metastable patterns in the form of magnetic liquid ridges is studied in the frame of a linear stability analysis where the ridges are the most unstable linear pattern of the Rosensweig instability. The analysis of the corresponding dispersion relation reveals that different sets of solutions exist. Two of them are associated with an oscillatory(More)
A linear stability analysis of the free surface of a horizontally unbounded ferrofluid layer of arbitrary depth subjected to vertical vibrations and a horizontal magnetic field is performed. A nonmonotonic dependence of the stability threshold on the magnetic field is found at high frequencies of the vibrations. The reasons for the decrease of the critical(More)
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