Publikationen von Volker Blum
Alle Typen
Zeitschriftenartikel (29)
21.
Zeitschriftenartikel
14 (5), 053020 (2012)
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 22.
Zeitschriftenartikel
106, 118102 (2011)
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 23.
Zeitschriftenartikel
37 (12), S. 783 - 794 (2011)
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Computing 24.
Zeitschriftenartikel
82 (161418(R)) (2010)
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory. Physical Review B 25.
Zeitschriftenartikel
1 (24), S. 3465 - 3470 (2010)
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 26.
Zeitschriftenartikel
228 (22), S. 8367 - 8370 (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics 27.
Zeitschriftenartikel
180, S. 2175 - 2196 (2009)
Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 28.
Zeitschriftenartikel
75 (23), 235406, S. 1 - 14 (2007)
Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 29.
Zeitschriftenartikel
601 (6), S. 1574 - 1581 (2007)
The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study. Surface Science Konferenzbeitrag (1)
30.
Konferenzbeitrag
How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. In: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014), S. 119 - 120 (Hg. Simos, T. E.; Kalogiratou, Z.; Monovasilis, T.). International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014), Athens, Greece, 04. April 2014 - 07. April 2014. AIP Publishing, Melville, NY (2014)
Poster (1)
31.
Poster
Is there a Beta-Peptide Equivalent of the Alpha-Helix? Biophysical Society, 58th Annual Meeting, San Francisco, CA, USA (2014)