| Calculation of current densities using gauge-including atomic orbitals J Jusélius, D Sundholm, J Gauss The Journal of chemical physics 121 (9), 3952-3963, 2004 | 507 | 2004 |
| The gauge including magnetically induced current method H Fliegl, S Taubert, O Lehtonen, D Sundholm Physical Chemistry Chemical Physics 13 (46), 20500-20518, 2011 | 422 | 2011 |
| Calculations of magnetically induced current densities: theory and applications D Sundholm, H Fliegl, RJF Berger Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (6), 639-678, 2016 | 358 | 2016 |
| Au32: a 24-carat golden fullerene MP Johansson, D Sundholm, J Vaara Angewandte Chemie-German Edition 116 (20), 2732-2734, 2004 | 357 | 2004 |
| Fully numerical Hartree-Fock methods for molecules L Laaksonen, P Pyykkö, D Sundholm Computer physics reports 4 (5), 313-344, 1986 | 299 | 1986 |
| Density functional theory calculations of the visible spectrum of chlorophyll a D Sundholm Chemical physics letters 302 (5-6), 480-484, 1999 | 226 | 1999 |
| Ab initio determination of the induced ring current in aromatic molecules J Juselius, D Sundholm Physical Chemistry Chemical Physics 1 (15), 3429-3435, 1999 | 222 | 1999 |
| Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level D Sundholm, J Gauss, A Schäfer The Journal of chemical physics 105 (24), 11051-11059, 1996 | 205 | 1996 |
| Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons H Fliegl, D Sundholm, S Taubert, J Jusélius, W Klopper The Journal of Physical Chemistry A 113 (30), 8668-8676, 2009 | 203 | 2009 |
| Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods K Nordlund, N Runeberg, D Sundholm Nuclear Instruments and Methods in Physics Research Section B: Beam …, 1997 | 184 | 1997 |
| The aromatic pathways of porphins, chlorins and bacteriochlorins J Jusélius, D Sundholm Physical Chemistry Chemical Physics 2 (10), 2145-2151, 2000 | 174 | 2000 |
| Luminescent Characterization of Solution Oligomerization Process Mediated Gold−Gold Interactions. DFT Calculations on [Au2Ag2R4L2]n Moieties EJ Fernández, MC Gimeno, A Laguna, JM Lopez-de-Luzuriaga, M Monge, ... Journal of the American Chemical Society 122 (30), 7287-7293, 2000 | 164 | 2000 |
| A numerical Hartree-Fock program for diatomic molecules J Kobus, L Laaksonen, D Sundholm Computer physics communications 98 (3), 346-358, 1996 | 164 | 1996 |
| Cyclo [18] carbon: Insight into electronic structure, aromaticity, and surface coupling GV Baryshnikov, RR Valiev, AV Kuklin, D Sundholm, H Ågren The journal of physical chemistry letters 10 (21), 6701-6705, 2019 | 145 | 2019 |
| Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory D Sundholm Physical Chemistry Chemical Physics 2 (10), 2275-2281, 2000 | 143 | 2000 |
| Sphere currents of buckminsterfullerene MP Johansson, J Jusélius, D Sundholm Angewandte Chemie International Edition 44 (12), 1843-1846, 2005 | 142 | 2005 |
| Two-dimensional, fully numerical molecular calculations: X. Hartree-fock results for He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN- D Sundholm, P Pyykkö, L Laaksonen Molecular Physics 56 (6), 1411-1418, 1985 | 134 | 1985 |
| Magnetic-Shielding Calculations on Al42-and Analogues. A New Family of Aromatic Molecules? J Jusélius, M Straka, D Sundholm The Journal of Physical Chemistry A 105 (43), 9939-9944, 2001 | 128 | 2001 |
| First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions RR Valiev, VN Cherepanov, GV Baryshnikov, D Sundholm Physical Chemistry Chemical Physics 20 (9), 6121-6133, 2018 | 124 | 2018 |
| Calculation of spin-current densities using gauge-including atomic orbitals S Taubert, D Sundholm, J Jusélius The Journal of chemical physics 134 (5), 2011 | 118 | 2011 |
