| < 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 | 1332 | 2009 |
| 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 | 370 | 2016 |
| 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 | 363 | 2012 |
| Evolutionary approach for determining first-principles hamiltonians GLW Hart, V Blum, MJ Walorski, A Zunger Nature materials 4 (5), 391-394, 2005 | 297 | 2005 |
| 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 | 281 | 2009 |
| 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 | 217 | 2003 |
| 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 | 176 | 2016 |
| 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 | 169 | 2011 |
| 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 | 161 | 2015 |
| 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 | 135 | 2005 |
| 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 | 120 | 2014 |
| Fast LEED intensity calculations for surface crystallography using Tensor LEED V Blum, K Heinz Computer physics communications 134 (3), 392-425, 2001 | 120 | 2001 |
| 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 | 119 | 2016 |
| 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 | 97 | 2007 |
| 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 | 94 | 2011 |
| Mixed-basis cluster expansion for thermodynamics of bcc alloys V Blum, A Zunger Physical Review B 70 (15), 155108, 2004 | 93 | 2004 |
| 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 | 87 | 2013 |
| 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 | 80 | 2010 |
| 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 | 78 | 2017 |
Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de