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- Marcus Bäumer, Jörg Libuda, Konstantin M Neyman, Notker Rösch, Günther Rupprechter, Hans-Joachim Freund
- Physical chemistry chemical physics : PCCP
- 2007

We investigated the decomposition and (partial) oxidation of methanol on Pd based catalysts in an integrated attempt, simultaneously bridging both the pressure and the materials gap. Combined studies were performed on well-defined Pd model catalysts based on ordered Al(2)O(3) and Fe(3)O(4) thin films, on well-defined particles supported on powders and on Pd… (More)

- Martin Roderus, Anca Berariu, Hans-Joachim Bungartz, Sven Krüger, Alexei V. Matveev, Notker Rösch
- Euro-Par
- 2010

The application of High Performance Computing to Quantum Chemical (QC) calculations faces many challenges. A central step is the solution of the generalized eigenvalue problem of a Hamilton matrix. Although in many cases its execution time is small relative to other numerical tasks, its complexity of O(N 3) is higher, thus more significant in larger… (More)

- Cheng-chau Chiu, Georgi N. Vayssilov, Alexander Genest, Armando Borgna, Notker Rösch
- Journal of Computational Chemistry
- 2014

We evaluated the accuracy of periodic density functional calculations for adsorption enthalpies of water, alkanes, and alcohols in silicalite and HZSM-5 zeolites using a gradient-corrected density functional with empirical dispersion corrections (PBE-D) as well as a nonlocal correlation functional (vdW-DF2). Results of both approaches agree in acceptable… (More)

- Ralph Koitz, Thomas M Soini, Alexander Genest, S B Trickey, Notker Rösch
- The Journal of chemical physics
- 2012

The performance of eight generalized gradient approximation exchange-correlation (xc) functionals is assessed by a series of scalar relativistic all-electron calculations on octahedral palladium model clusters Pd(n) with n = 13, 19, 38, 55, 79, 147 and the analogous clusters Au(n) (for n up through 79). For these model systems, we determined the cohesive… (More)

- Anela Ivanova, Grzegorz Jezierski, Notker Rösch
- Physical chemistry chemical physics : PCCP
- 2008

We calculated ab initio electronic coupling elements between neighboring base-pair dimers in a set of LNA:DNA oligomers with different numbers of locked nucleotides and compared them by averaging the values over ensembles of snapshots from molecular dynamics trajectories. Averaging was based on coupling elements for various ensembles comprising of 33,000… (More)

- Lyudmila V Moskaleva, Alexei V Matveev, Joachim Dengler, Notker Rösch
- Physical chemistry chemical physics : PCCP
- 2006

Using a set of model reactions, we estimated the heat of formation of gaseous PuO2(2+) from quantum-chemical reaction enthalpies and experimental heats of formation of reference species. To this end, we carried out relativistic density functional calculations on the molecules PuO(2)2+, PuO2, PuF6, and PuF4. We used a revised variant (PBEN) of the… (More)

- Alexei V. Matveev, Markus Mayer, Notker Rösch
- Computer Physics Communications
- 2004

- Maite García-Hernández, Christa Lauterbach, Sven Krüger, Alexei V. Matveev, Notker Rösch
- Journal of Computational Chemistry
- 2002

A two-component relativistic density functional method based on the Douglas-Kroll-Hess transformation has been applied to the actinyls and hexafluorides of U and Np. All-electron scalar relativistic calculations as well as calculations including spin-orbit interaction have been compared to results obtained with a pseudopotential approach. In addition,… (More)

- Thomas Fox, Notker Rösch, Randy J. Zauhar
- Journal of Computational Chemistry
- 1993

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