Volker Blum
TitleCited byYear
< i> Ab initio</i> molecular simulations with numeric atom-centered orbitals
V Blum, R Gehrke, F Hanke, P Havu, V Havu, X Ren, K Reuter, ...
Computer Physics Communications 180 (11), 2175-2196, 2009
13322009
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
3702016
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ...
New Journal of Physics 14 (5), 053020, 2012
3632012
Evolutionary approach for determining first-principles hamiltonians
GLW Hart, V Blum, MJ Walorski, A Zunger
Nature materials 4 (5), 391-394, 2005
2972005
Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions
V Havu, V Blum, P Havu, M Scheffler
Journal of Computational Physics 228 (22), 8367-8379, 2009
2812009
The Pd (1 0 0)–(5× 5) R27°-O surface oxide revisited
M Todorova, E Lundgren, V Blum, A Mikkelsen, S Gray, J Gustafson, ...
Surface science 541 (1-3), 101-112, 2003
2172003
Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites
VW Lau, I Moudrakovski, T Botari, S Weinberger, MB Mesch, V Duppel, ...
Nature Communications 7, 2016
1762016
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations
T Auckenthaler, V Blum, HJ Bungartz, T Huckle, R Johanni, L Krämer, ...
Parallel Computing 37 (12), 783-794, 2011
1692011
Low-Molecular-Weight Carbon Nitrides for Solar Hydrogen Evolution
VW Lau, MB Mesch, V Duppel, V Blum, J Senker, BV Lotsch
Journal of the American Chemical Society 137 (3), 1064-1072, 2015
1612015
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys
V Blum, GLW Hart, MJ Walorski, A Zunger
Physical Review B 72 (16), 165113, 2005
1352005
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science
A Marek, V Blum, R Johanni, V Havu, B Lang, T Auckenthaler, A Heinecke, ...
Journal of Physics: Condensed Matter 26 (21), 213201, 2014
1202014
Fast LEED intensity calculations for surface crystallography using Tensor LEED
V Blum, K Heinz
Computer physics communications 134 (3), 392-425, 2001
1202001
Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags
T Theis, GX Ortiz, AWJ Logan, KE Claytor, Y Feng, WP Huhn, V Blum, ...
Science Advances 2 (3), e1501438, 2016
1192016
The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study
P Kostelník, N Seriani, G Kresse, A Mikkelsen, E Lundgren, V Blum, ...
Surface Science 601 (6), 1574-1581, 2007
99*2007
Accuracy of first-principles lateral interactions: Oxygen at Pd (100)
Y Zhang, V Blum, K Reuter
Physical Review B 75 (23), 235406, 2007
972007
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions
A Tkatchenko, M Rossi, V Blum, J Ireta, M Scheffler
Physical review letters 106 (11), 118102, 2011
942011
Mixed-basis cluster expansion for thermodynamics of bcc alloys
V Blum, A Zunger
Physical Review B 70 (15), 155108, 2004
932004
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer
N Heine, MR Fagiani, M Rossi, T Wende, G Berden, V Blum, KR Asmis
Journal of the American Chemical Society 135 (22), 8266-8273, 2013
872013
Secondary Structure of Ac-Ala n-LysH+ Polyalanine Peptides (n= 5, 10, 15) in Vacuo: Helical or Not?
M Rossi, V Blum, P Kupser, G von Helden, F Bierau, K Pagel, G Meijer, ...
The Journal of Physical Chemistry Letters 1 (24), 3465-3470, 2010
802010
Urea‐Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering
VW Lau, VW Yu, F Ehrat, T Botari, I Moudrakovski, T Simon, V Duppel, ...
Advanced Energy Materials 7 (12), 1602251, 2017
782017
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Articles 1–20