| 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 | 1291 | 2016 |
| van der Waals Bonding in Layered Compounds from Advanced Density-Functional<? format?> First-Principles Calculations T Björkman, A Gulans, AV Krasheninnikov, RM Nieminen Physical review letters 108 (23), 235502, 2012 | 1000 | 2012 |
| Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory A Gulans, S Kontur, C Meisenbichler, D Nabok, P Pavone, S Rigamonti, ... Journal of Physics: Condensed Matter 26 (36), 363202, 2014 | 390 | 2014 |
| Electronic structure of boron nitride sheets doped with carbon from first-principles calculations N Berseneva, A Gulans, AV Krasheninnikov, RM Nieminen Physical Review B—Condensed Matter and Materials Physics 87 (3), 035404, 2013 | 204 | 2013 |
| Linear-scaling self-consistent implementation of the van der Waals density functional A Gulans, MJ Puska, RM Nieminen Physical Review B—Condensed Matter and Materials Physics 79 (20), 201105, 2009 | 184 | 2009 |
| Are we van der Waals ready? T Björkman, A Gulans, AV Krasheninnikov, RM Nieminen Journal of Physics: Condensed Matter 24 (42), 424218, 2012 | 183 | 2012 |
| Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au (111) surface M Mura, A Gulans, T Thonhauser, L Kantorovich Physical Chemistry Chemical Physics 12 (18), 4759-4767, 2010 | 125 | 2010 |
| Cathodoluminescence of Ge+, Si+, and O+ implanted SiO2 layers and the role of mobile oxygen in defect transformations HJ Fitting, T Barfels, AN Trukhin, B Schmidt, A Gulans, A Von Czarnowski Journal of Non-Crystalline Solids 303 (2), 218-231, 2002 | 116 | 2002 |
| Accurate all-electron quasiparticle energies employing the full-potential augmented plane-wave method D Nabok, A Gulans, C Draxl Physical Review B 94 (3), 035118, 2016 | 96 | 2016 |
| L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016 | 63 | 2016 |
| Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface OH Pakarinen, JM Mativetsky, A Gulans, MJ Puska, AS Foster, P Grutter Physical Review B—Condensed Matter and Materials Physics 80 (8), 085401, 2009 | 51 | 2009 |
| Lennard‐Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations M Kaukonen, A Gulans, P Havu, E Kauppinen Journal of Computational Chemistry 33 (6), 652-658, 2012 | 49 | 2012 |
| Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study A Gulans, AV Krasheninnikov, MJ Puska, RM Nieminen Physical Review B—Condensed Matter and Materials Physics 84 (2), 024114, 2011 | 45 | 2011 |
| Microhartree precision in density functional theory calculations A Gulans, A Kozhevnikov, C Draxl Physical Review B 97 (16), 161105, 2018 | 37 | 2018 |
| Ab initio calculation of wurtzite‐type GaN nanowires A Gulans, I Tale physica status solidi c 4 (3), 1197-1200, 2007 | 33 | 2007 |
| Two‐Dimensional Nanostructured Growth of Nanoclusters and Molecules on Insulating Surfaces C Barth, M Gingras, AS Foster, A Gulans, G Félix, T Hynninen, R Peresutti, ... Advanced Materials 24 (24), 3228-3232, 2012 | 29 | 2012 |
| Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 28 | 2023 |
| Graphene-modulated photo-absorption in adsorbed azobenzene monolayers Q Fu, C Cocchi, D Nabok, A Gulans, C Draxl Physical Chemistry Chemical Physics 19 (8), 6196-6205, 2017 | 28 | 2017 |
| Towards numerically accurate many-body perturbation theory: Short-range correlation effects A Gulans The Journal of chemical physics 141 (16), 2014 | 26 | 2014 |
| Adsorption structures of phenol on the surface calculated using density functional theory K Johnston, A Gulans, T Verho, MJ Puska Physical Review B—Condensed Matter and Materials Physics 81 (23), 235428, 2010 | 20 | 2010 |
