Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Florian Janetzko"'
Publikováno v:
New Journal of Physics, Vol 14, Iss 11, p 115020 (2012)
Extreme responses of a droplet ensemble during an entrainment and mixing process as present at the edge of a cloud are investigated by means of three-dimensional direct numerical simulations in the Euler–Lagrangian framework. We find that the Damk
Externí odkaz:
https://doaj.org/article/f38f52d7fe21479da7c9fdb1c6dc965c
Autor:
Wolfgang Frings, Johannes Grotendorst, Olaf Mextorf, Klaus Wolkersdorfer, Jutta Docter, Michael Stephan, Stefan Krieg, N. Attig, Lothar Wollschläger, Florian Janetzko, Thomas Lippert, Bernd Mohr, Inge Gutheil, Jeffrey S. Vetter
Publikováno v:
Contemporary High Performance Computing ISBN: 9781351104005
With the IBM Blue Gene/P supercomputer JUGENE, inaugurated in May 2009 at the Julich Supercomputing Centre (JSC), the Forschungszentrum Julich has entered the era of petaflop supercomputer performance in Europe. The Julich Supercomputing Centre (JSC)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc501ff581e4b782be001a88f38abb6e
https://doi.org/10.1201/9781351104005-8
https://doi.org/10.1201/9781351104005-8
Autor:
N. Attig, Borries Demeler, Gary E. Gorbet, Shahbaz Memon, Thomas Lippert, Lahiru Gunathilake, Andrew S. Grimshaw, Morris Riedel, Florian Janetzko, Raminder Singh, Suresh Marru
Publikováno v:
Concurrency and Computation: Practice and Experience. 26:2280-2291
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 experiments. Since 2006, the UltraScan scientific gateway
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77606d9d8b27ccdee7f3d3344314de4c
https://doi.org/10.1002/cpe.3251
https://doi.org/10.1002/cpe.3251
Implementation of empirical dispersion corrections to density functional theory for periodic systems
Publikováno v:
Journal of Computational Chemistry. 33:2023-2031
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 package VASP. The DFT-D3 implementation is compared with an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e6dc89db6bf5591671a7b756136ce8e
https://doi.org/10.1002/jcc.23037
https://doi.org/10.1002/jcc.23037
Publikováno v:
The Journal of Physical Chemistry C. 113:10541-10547
The cooperativity of intermolecular hydrogen bonds and adsorbate−surface interaction was studied theoretically for the prototype system formamide−silver. A dispersion-corrected density-functional method was employed for the study of the adsorptio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ddbf938cc23da94659b3ae88d3036aec
https://doi.org/10.1021/jp811146m
https://doi.org/10.1021/jp811146m
Publikováno v:
Journal of Computational Chemistry. 29:2295-2301
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) surface were calculated and compared with experimenta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c77d0a23e3d7c9162a70884d171a584
https://doi.org/10.1002/jcc.20997
https://doi.org/10.1002/jcc.20997
Autor:
Yue Zhang, Adri C. T. van Duin, Dennis R. Salahub, Rui Zhu, Florian Janetzko, William A. Goddard
Publikováno v:
Theoretical Chemistry Accounts. 120:479-489
Most known DNA-dependent RNA polymerases (RNAPs) share a universal heptapeptide, called the NADFDGD motif. The crystal structures of RNAPs indicate that in all cases this motif forms a loop with an embedded triad of aspartic acid residues. This conse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45ad654891ed2bee6daded985a28348d
https://doi.org/10.1007/s00214-008-0440-9
https://doi.org/10.1007/s00214-008-0440-9
Publikováno v:
Journal of Computational Chemistry. 27:483-490
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 gnd algorithm and the matrix multiplication and diagonalization are des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20fa8877112ea375d630d5eb495034d6
https://doi.org/10.1002/jcc.20361
https://doi.org/10.1002/jcc.20361
Publikováno v:
Theoretical Chemistry Accounts. 114:137-144
A scheme for the σ-π separation of the total energy at the Kohn-Sham density functional theory (KS-DFT) level is presented. Several six-, five- and four-membered ring systems were investigated with this scheme. Normal mode coordinate distortions we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0b6f742b4257bcd97b23588c60e0865c
https://doi.org/10.1007/s00214-005-0654-z
https://doi.org/10.1007/s00214-005-0654-z
Autor:
Florian Janetzko, Karl Jug
Publikováno v:
The Journal of Physical Chemistry A. 108:5449-5453
Solid solutions in the system zinc sulfide/zinc selenide (ZnS1-xSex) and in the system zinc oxide/zinc sulfide (ZnO1-xSx) were investigated using the cyclic cluster model within the semiempirical MSINDO method. Results of cyclic cluster calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42cb760a2446865789b644bfc956842f
https://doi.org/10.1021/jp040061+
https://doi.org/10.1021/jp040061+