| Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS G Levi, O Senneca, M Causà, P Salatino, P Lacovig, S Lizzit Carbon 90, 181-196, 2015 | 106 | 2015 |
| Ultrafast X-ray scattering measurements of coherent structural dynamics on the ground-state potential energy surface of a diplatinum molecule K Haldrup, G Levi, E Biasin, P Vester, MG Laursen, F Beyer, KS Kjær, ... Physical review letters 122 (6), 063001, 2019 | 74 | 2019 |
| Variational density functional calculations of excited states via direct optimization G Levi, AV Ivanov, H Jónsson Journal of Chemical Theory and Computation 16 (11), 6968-6982, 2020 | 60 | 2020 |
| Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by ΔSCF-QM/MM direct dynamics simulations G Levi, M Pápai, NE Henriksen, AO Dohn, KB Møller The Journal of Physical Chemistry C 122 (13), 7100-7119, 2018 | 53 | 2018 |
| Variational calculations of excited states via direct optimization of the orbitals in DFT G Levi, AV Ivanov, H Jónsson Faraday Discussions 224, 448-466, 2020 | 43 | 2020 |
| Anisotropy enhanced X-ray scattering from solvated transition metal complexes E Biasin, TB Van Driel, G Levi, MG Laursen, AO Dohn, A Moltke, P Vester, ... Journal of synchrotron radiation 25 (2), 306-315, 2018 | 39 | 2018 |
| 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 |
| On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer G Levi, E Biasin, AO Dohn, H Jónsson Physical Chemistry Chemical Physics 22 (2), 748-757, 2020 | 31 | 2020 |
| Theoretical evidence of solvent-mediated excited-state dynamics in a functionalized iron sensitizer M Pápai, M Abedi, G Levi, E Biasin, MM Nielsen, KB Møller The Journal of Physical Chemistry C 123 (4), 2056-2065, 2019 | 30 | 2019 |
| GPAW: An open Python package for electronic structure calculations JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ... The Journal of Chemical Physics 160 (9), 2024 | 20 | 2024 |
| 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 | 18 | 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 | 18 | 2021 |
| Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods M Abedi, G Levi, DB Zederkof, NE Henriksen, M Pápai, KB Møller Physical Chemistry Chemical Physics 21 (7), 4082-4095, 2019 | 18 | 2019 |
| Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer T Katayama, TK Choi, D Khakhulin, AO Dohn, CJ Milne, G Vankó, ... Chemical Science 14 (10), 2572-2584, 2023 | 17 | 2023 |
| Mechanism and thermochemistry of coal char oxidation and desorption of surface oxides G Levi, M Causà, P Lacovig, P Salatino, O Senneca Energy & Fuels 31 (3), 2308-2316, 2017 | 16 | 2017 |
| Calculations of excited electronic states by converging on saddle points using generalized mode following YLA Schmerwitz, G Levi, H Jónsson Journal of Chemical Theory and Computation 19 (12), 3634-3651, 2023 | 14 | 2023 |
| Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations AV Ivanov, YLA Schmerwitz, G Levi, H Jónsson SciPost Phys. 15, 009, 2023 | 9 | 2023 |
| Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction AE Sigurdarson, YLA Schmerwitz, DKV Tveiten, G Levi, H Jónsson The Journal of Chemical Physics 159 (21), 2023 | 6 | 2023 |
| New approaches to study excited states in density functional theory: general discussion JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, ... Faraday Discussions 224, 483-508, 2020 | 3 | 2020 |
| Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States E Selenius, AE Sigurdarson, YLA Schmerwitz, G Levi Journal of Chemical Theory and Computation 20 (9), 3809-3822, 2024 | 2* | 2024 |
