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- M. Shahbaz Memon, Morris Riedel, +8 authors Thomas Lippert
- Concurrency and Computation: Practice andâ€¦
- 2014

The UltraScan data analysis application is a software package that is able to take advantage of computational resources in order to support the interpretation of analytical ultracentrifugationâ€¦ (More)

- Gerald Geudtner, Florian Janetzko, Andreas M. KÃ¶ster, Alberto Vela, Patrizia Calaminici
- Journal of Computational Chemistry
- 2006

The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three-center electron repulsion integrals, the numerical integration using a direct grid algorithm andâ€¦ (More)

- M. Shahbaz Memon, Norbert Attig, +8 authors Raminderjeet Singh
- XSEDE
- 2013

The UltraScan data analysis application is a software package that is able to take advantage of computational resources in order to support the interpretation of analytical ultracentrifugation (AUC)â€¦ (More)

- Florian Janetzko, Thomas Bredow, Gerald Geudtner, Andreas M. KÃ¶ster
- Journal of Computational Chemistry
- 2008

Boron-doped bulk diamond and the boron-doped hydrogen terminated (001) surface of diamond were investigated using the cyclic cluster model. Structure and stability of the hydrogen-terminated (001)â€¦ (More)

- Patrizia Calaminici, Florian Janetzko, Andreas M. KÃ¶ster, Roberto Mejia-Olvera, Bernardo Zuniga-Gutierrez
- The Journal of chemical physics
- 2007

Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarizationâ€¦ (More)

- Gerald Geudtner, Florian Janetzko, ANDREAS M. KOSTER, A. Vela, Patrizia Calaminici
- 2006

The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the threecenter electron repulsion integrals, the numerical integration using a direct gnd algorithm and theâ€¦ (More)

- Florian Janetzko, Andreas M. KÃ¶ster, Dennis R. Salahub
- The Journal of chemical physics
- 2008

The development of the cyclic cluster model (CCM) formalism for Kohn-Sham auxiliary density functional theory (KS-ADFT) methods is presented. The CCM is a direct space approach for the calculation ofâ€¦ (More)

- Werner Reckien, Florian Janetzko, Michael F. Peintinger, Thomas Bredow
- Journal of Computational Chemistry
- 2012

A recently developed empirical dispersion correction (Grimme et al., J. Chem. Phys. 2010, 132, 154104) to standard density functional theory (DFT-D3) is implemented in the plane-wave program packageâ€¦ (More)

- Andreas M. KÃ¶ster, Jorge D Martin Del Campo, Florian Janetzko, Bernardo Zuniga-Gutierrez
- The Journal of chemical physics
- 2009

A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary density functional theory. It is shown that the SCF convergence can be guided by the fitting coefficients thatâ€¦ (More)

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