| < 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 | 2633 | 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 | 1309* | 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 | 688 | 2012 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020 | 652 | 2020 |
| 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 | 598 | 2016 |
| 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 | 565 | 2009 |
| Evolutionary approach for determining first-principles hamiltonians GLW Hart, V Blum, MJ Walorski, A Zunger Nature materials 4 (5), 391-394, 2005 | 364 | 2005 |
| 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 | 314 | 2015 |
| Molecular engineering of organic–inorganic hybrid perovskites quantum wells Y Gao, E Shi, S Deng, SB Shiring, JM Snaider, C Liang, B Yuan, R Song, ... Nature chemistry 11 (12), 1151-1157, 2019 | 293 | 2019 |
| 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 | 288 | 2014 |
| Siesta: Recent developments and applications A García, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ... The Journal of chemical physics 152 (20), 204108, 2020 | 259 | 2020 |
| 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 | 253 | 2011 |
| 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 | 252 | 2003 |
| 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 | 248 | 2017 |
| 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 | 227 | 2016 |
| Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling MK Jana, R Song, H Liu, DR Khanal, SM Janke, R Zhao, C Liu, ... Nature Communications 11 (1), 1-10, 2020 | 185 | 2020 |
| 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 | 184 | 2005 |
| Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport H Lu, C Xiao, R Song, T Li, AE Maughan, A Levin, R Brunecky, JJ Berry, ... Journal of the American Chemical Society 142 (30), 13030-13040, 2020 | 183 | 2020 |
| Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework SV Levchenko, X Ren, J Wieferink, R Johanni, P Rinke, V Blum, ... Computer Physics Communications 192, 60-69, 2015 | 160 | 2015 |
| Direct-Bandgap 2D Silver–Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation MK Jana, SM Janke, DJ Dirkes, S Dovletgeldi, C Liu, X Qin, K Gundogdu, ... Journal of the American Chemical Society 141 (19), 7955-7964, 2019 | 138 | 2019 |
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaft and IRIS-Adlershof of HU BerlinVerified email at fhi-berlin.mpg.de
