| First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach S Smidstrup, D Stradi, J Wellendorff, PA Khomyakov, UG Vej-Hansen, ... Physical Review B 96 (19), 195309, 2017 | 243 | 2017 |
| Folding of the cocaine aptamer studied by EPR and fluorescence spectroscopies using the bifunctional spectroscopic probe C P Cekan, EÖ Jonsson, ST Sigurdsson Nucleic acids research 37 (12), 3990-3995, 2009 | 92 | 2009 |
| Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction X Cheng, Y Zhang, E Jónsson, H Jónsson, PM Weber Nature communications 7 (1), 11013, 2016 | 79 | 2016 |
| Implementation of constrained DFT for computing charge transfer rates within the projector augmented wave method M Melander, EO Jónsson, JJ Mortensen, T Vegge, JM García Lastra Journal of chemical theory and computation 12 (11), 5367-5378, 2016 | 65 | 2016 |
| Direct dynamics studies of a binuclear metal complex in solution: the interplay between vibrational relaxation, coherence, and solvent effects AO Dohn, EO Jónsson, KS Kjær, TB van Driel, MM Nielsen, KW Jacobsen, ... The Journal of Physical Chemistry Letters 5 (14), 2414-2418, 2014 | 52 | 2014 |
| Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex X Hao, N Zhu, T Gschneidtner, EÖ Jonsson, J Zhang, K Moth-Poulsen, ... Nature communications 4 (1), 2121, 2013 | 51 | 2013 |
| Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction H Gudmundsdottir, EÖ Jónsson, H Jonsson New Journal of Physics 17 (8), 083006, 2015 | 39 | 2015 |
| Grid-based projector augmented wave (GPAW) implementation of quantum mechanics/molecular mechanics (QM/MM) electrostatic embedding and application to a solvated diplatinum complex AO Dohn, EO Jónsson, G Levi, JJ Mortensen, O Lopez-Acevedo, ... Journal of Chemical Theory and Computation 13 (12), 6010-6022, 2017 | 37 | 2017 |
| Theory and applications of generalized Pipek–Mezey Wannier functions EO Jonsson, S Lehtola, M Puska, H Jónsson Journal of Chemical Theory and Computation 13 (2), 460-474, 2017 | 36 | 2017 |
| Effect of complex-valued optimal orbitals on atomization energies with the Perdew–Zunger self-interaction correction to density functional theory S Lehtola, EO Jonsson, H Jonsson Journal of chemical theory and computation 12 (9), 4296-4302, 2016 | 36 | 2016 |
| Importance of the reorganization energy barrier in computational design of porphyrin-based solar cells with cobalt-based redox mediators KB Ørnsø, EO Jónsson, KW Jacobsen, KS Thygesen The Journal of Physical Chemistry C 119 (23), 12792-12800, 2015 | 27 | 2015 |
| Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting YLA Schmerwitz, AV Ivanov, EO Jónsson, H Jónsson, G Levi The Journal of Physical Chemistry Letters 13 (18), 3990-3999, 2022 | 15 | 2022 |
| Method for calculating excited electronic states using density functionals and direct orbital optimization with real space grid or plane-wave basis set AV Ivanov, G Levi, EO Jonsson, H Jónsson Journal of Chemical Theory and Computation 17 (8), 5034-5049, 2021 | 15 | 2021 |
| Towards an optimal gradient-dependent energy functional of the PZ-SIC form EÖ Jónsson, S Lehtola, H Jónsson Procedia Computer Science 51, 1858-1864, 2015 | 15 | 2015 |
| Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions EO Jónsson, KS Thygesen, J Ulstrup, KW Jacobsen The Journal of Physical Chemistry B 115 (30), 9410-9416, 2011 | 14 | 2011 |
| Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer EO Jonsson, AO Dohn, H Jonsson Journal of Chemical Theory and Computation 15 (12), 6562-6577, 2019 | 13 | 2019 |
| Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water AO Dohn, EO Jonsson, H Jónsson Journal of Chemical Theory and Computation 15 (12), 6578-6587, 2019 | 12 | 2019 |
| Electronic transport properties of carbon-nanotube networks: The effect of nitrate doping on intratube and intertube conductances T Ketolainen, V Havu, EÖ Jónsson, MJ Puska Physical Review Applied 9 (3), 034010, 2018 | 10 | 2018 |
| Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems AV Ivanov, EÖ Jónsson, T Vegge, H Jónsson Computer Physics Communications 267, 108047, 2021 | 8 | 2021 |
| Mn dimer can be described accurately with density functional calculations when self-interaction correction is applied AV Ivanov, TK Ghosh, EO Jonsson, H Jonsson The Journal of Physical Chemistry Letters 12 (17), 4240-4246, 2021 | 8 | 2021 |
