| 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 | 59 | 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 | 20 | 2022 |
| 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 | 15 | 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 | 12 | 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 | 7 | 2023 |
| 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, 2024 | 4* | 2024 |
| Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface YLA Schmerwitz, V Ásgeirsson, H Jónsson Journal of Chemical Theory and Computation 20 (1), 155-163, 2023 | 2 | 2023 |
| Revisiting N with Neural-Network-Supported CI YLA Schmerwitz, L Thirion, G Levi, EÖ Jónsson, P Bilous, H Jónsson, ... arXiv preprint arXiv:2406.08154, 2024 | 1 | 2024 |
| Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction YLA Schmerwitz, N Urgell Ollé, G Levi, H Jónsson Proceedings of the Platform for Advanced Scientific Computing Conference, 1-11, 2024 | 1 | 2024 |
| Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions I Tambovtsev, YLA Schmerwitz, DD Darmoroz, PV Nesterov, T Orlova, ... arXiv preprint arXiv:2405.18345, 2024 | | 2024 |
| Saddle Point Search Methods for Calculations of Excited Electronic States YLA Schmerwitz Háskóli Íslands, Verkfræði-og náttúruvísindasvið, Raunvísindadeild, 2024 | | 2024 |
Gianluca LeviGroup leader, Faculty of Physical Sciences, University of IcelandVerified email at hi.is
