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
1594 * 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
1088 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
415 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
210 2013 Are we van der Waals ready? T Björkman, A Gulans, AV Krasheninnikov, RM Nieminen
Journal of Physics: Condensed Matter 24 (42), 424218, 2012
195 2012 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
186 2009 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
127 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
120 2002 Accurate all-electron D Nabok, A Gulans, C Draxl
Physical Review B 94 (3), 035118, 2016
100 2016 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
53 2023 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
52 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
50 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
35 2018 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
33 2012 Ab initio calculation of wurtzite‐type GaN nanowires A Gulans, I Tale
physica status solidi c 4 (3), 1197-1200, 2007
33 2007 Towards numerically accurate many-body perturbation theory: Short-range correlation effects A Gulans
The Journal of chemical physics 141 (16), 2014
29 2014 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
27 2017 Numerical quality control for DFT-based materials databases C Carbogno, KS Thygesen, B Bieniek, C Draxl, LM Ghiringhelli, A Gulans, ...
npj Computational Materials 8 (1), 69, 2022
22 2022 Adsorption structures of phenol on the K Johnston, A Gulans, T Verho, MJ Puska
Physical Review B—Condensed Matter and Materials Physics 81 (23), 235428, 2010
20 2010 