Publications

2026
Barreiro-Lage, D.; Levi, G.; Jónsson, H.; Lamberts, T. Valence and Rydberg Excited State Bond Dissociation Curves of CO2 from Orbital-Optimized Density Functional Calculations. arXiv 2026. DOI:10.48550/arXiv.2604.05802

Mitterer, K. M.; Selenius, E.; Haubro, M. L.; Christiansen, M. A. H.; Markmann, V.; Hansen, B. L.; Krell-Jørgensen, M.; Hoock, J. G. F.; Lorentzen, V.; Beale, E. V.; Johnson, P. J. M.; Gosztola, D. J.; Cirelli, C.; Bacellar, C.; Dohn, A. O.; Laraia, L.; Møller, K. B.; Haldrup, K.; Levi, G.; Nielsen, M. M. Tracking polar solvation dynamics of a photoexcited organic chromophore with ultrafast X-ray scattering. Nat. Commun. 2026. DOI:10.1038/s41467-026-71635-1

Levi, G.; Kroesbergen, M.; Thirion, L.; Schmerwitz, Y. L. A.; Jónsson, E. Ö.; Bilous, P.; Hansmann, P.; Jónsson, H. Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States. J. Chem. Theory Comput. 2026, 22, 3260–3267. DOI:10.1021/acs.jctc.5c01837

Schmerwitz, Y. L. A.; Selenius, E.; Levi, G. Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States. J. Chem. Theory Comput. 2026, 22, 3571–3584. DOI:10.1021/acs.jctc.5c01974

Haubro, M. L.; Zederkof, D. B.; Khakhulin, D.; Yousef, H.; Jiang, Y.; Bermudez, I. J.; Kluyver, T.; Lima, F.; Biednov, M.; Milne, C.; Uemura, Y.; Zalden, P.; Wang, H.; Dohn, A. O.; Mitterer, K.; Markmann, V.; Ohlson, O.; Wachter-Lehn, M. T.; Lenzen, P.; Jensen, B. K.; Høholdt, A.; van Driel, T. B.; Nimmrich, A.; Selenius, E.; Levi, G.; Møller, B.; Nielsen, M. M.; Haldrup, K. Analysis Strategies for Time-Resolved X-ray Solution Scattering at High Repetition Rate XFEL Sources. J. Synchrotron Radiat. 2026, 33, 18–31. DOI:10.1107/S1600577525009737

2025
Thirion, L.; Schmerwitz, Y. L. A.; Kroesbergen, M.; Levi, G.; Jónsson, E. Ö.; Bilous, P.; Jónsson, H.; Hansmann, P. Natural-Orbital-Based Neural Network Configuration Interaction. arXiv 2025. DOI:10.48550/arXiv.2510.27665

Schmerwitz, Y. L. A.; Thirion, L.; Levi, G.; Jónsson, E. Ö.; Bilous, P.; Jónsson, H.; Hansmann, P. Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure. J. Chem. Theory Comput. 2025, 21, 2301–2310. DOI:10.1021/acs.jctc.4c01479

Tambovtsev, I.; Schmerwitz, Y. L. A.; Levi, G.; Darmoroz, D. D.; Nesterov, P. V.; Orlova, T.; Jónsson, H. Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions. J. Phys. Chem. Lett. 2025, 16, 4014–4020. DOI:10.1021/acs.jpclett.5c00408

Birgisson, B. O.; Dohn, A. O.; Jónsson, H.; Levi, G. Decoherence and Vibrational Energy Relaxation of the Electronically Excited PtPOP Complex in Solution. J. Chem. Phys. 2025, 162, 044306. DOI:10.1063/5.0241573

2024
Mortensen, J. J.; Larsen, A. H.; Kuisma, M.; Ivanov, A. V.; Taghizadeh, A.; Peterson, A.; Haldar, A.; Dohn, A. O.; Schäfer, C.; Jónsson, E. Ö.; Hermes, E. D.; Nilsson, F. A.; Kastlunger, G.; Levi, G.; Jónsson, H.; Häkkinen, H.; Fojt, J.; Kangsabanik, J.; Sødequist, J.; Lehtomäki, J.; Heske, J.; Enkovaara, J.; Winther, K. T.; Dulak, M.; Melander, M. M.; Ovesen, M.; Louhivuori, M.; Walter, M.; Gjerding, M.; Lopez-Acevedo, O.; Erhart, P.; Warmbier, R.; Würdemann, R.; Kaappa, S.; Latini, S.; Boland, T. M.; Bligaard, T.; Skovhus, T.; Susi, T.; Maxson, T.; Rossi, T.; Chen, X.; Schmerwitz, Y. L. A.; Schiøtz, J.; Olsen, T.; Jacobsen, K. W.; Thygesen, K. S. GPAW: Open Python Package for Electronic-Structure Calculations. J. Chem. Phys. 2024, 160, 092503. DOI:10.1063/5.0182685

Powers-Riggs, N. E.; Birgisson, B. O.; Raj, S. L.; Biasin, E.; Lenzen, P.; Zederkof, D. B.; Haubro, M.; Tveiten, D. K. V.; Hartsock, R. W.; van Driel, T. B.; Kunnus, K.; Chollet, M.; Robinson, J. S.; Nelson, S.; Forbes, R.; Haldrup, K.; Pedersen, K. S.; Levi, G.; Dohn, A. O.; Jónsson, H.; Møller, K. B.; Natan, A.; Nielsen, M. M.; Gaffney, K. J. Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering. J. Am. Chem. Soc. 2024, 146, 13962–13973. DOI:10.1021/jacs.4c00817

Schmerwitz, Y. L. A.; Ollé, N. U.; Levi, G.; Jónsson, H. Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction. PASC ‘24: Proc. Platform Adv. Sci. Comput. Conf. 2024, 19, 1–11. DOI:2402.16601

Selenius, E.; Sigurdarson, A. E.; Schmerwitz, Y. L. A.; Levi, G. Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States. J. Chem. Theory Comput. 2024, 20, 3809–3822. DOI:10.1021/acs.jctc.3c01319

2023
Katayama, T.; Choi, T. K.; Khakhulin, D.; Dohn, A. O.; Milne, C. J.; Vankó, G.; Németh, Z.; Lima, F. A.; Szlachetko, J.; Sato, T.; Nozawa, S.; Adachi, S.-I.; Yabashi, M.; Penfold, T. J.; Gawelda, W.; Levi, G. Atomic-Scale Observation of Solvent Reorganization Influencing Photoinduced Structural Dynamics in a Copper Complex Photosensitizer. Chem. Sci. 2023, 14, 2572–2584. DOI:10.1039/d2sc06600a

Schmerwitz, Y. L. A.; Levi, G.; Jónsson, H. Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following. J. Chem. Theory Comput. 2023, 19, 3634–3651. DOI:10.1021/acs.jctc.3c00178

Ivanov, A. V.; Schmerwitz, Y. L. A.; Levi, G.; Jónsson, H. Electronic Excitations of the Charged Nitrogen-Vacancy Center in Diamond Obtained Using Time-Independent Variational Density Functional Calculations. SciPost Phys. 2023, 15, 1–21. DOI:10.21468/SciPostPhys.15.1.009

Sigurdarson, A. E.; Schmerwitz, Y. L. A.; Tveiten, D. K. V.; Levi, G.; Jónsson, H. Orbital-Optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction. J. Chem. Phys. 2023, 159, 214109. DOI:10.1063/5.0179271

2022
Schmerwitz, Y. L. A.; Ivanov, A. V.; Jónsson, E. Ö.; Jónsson, H.; Levi, G. Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. J. Phys. Chem. Lett. 2022, 13, 3990–3999. DOI:10.1021/acs.jpclett.2c00741

2021
Ivanov, A. V.; Levi, G.; Jónsson, E. Ö.; Jónsson, H. Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set. J. Chem. Theory Comput. 2021, 17, 5034–5049. DOI:10.1021/acs.jctc.1c00157

2020
Levi, G.; Ivanov, A. V.; Jónsson, H. Variational Density Functional Calculations of Excited States via Direct Optimization. J. Chem. Theory Comput. 2020, 16, 6968–6982. DOI:10.1021/acs.jctc.0c00597

Levi, G.; Ivanov, A. V.; Jonsson, H. Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT. Faraday Discuss. 2020, 224, 448. DOI:10.1039/D0FD00064G

Brandenburg, J. G.; Burke, K.; Fromager, E.; Gatti, M.; Giarrusso, S.; Gidopoulos, N. I.; Gori-Giorgi, P.; Gowland, D.; Helgaker, T.; Hodgson, M. J. P.; Lacombe, L.; Levi, G.; Loos, P.-F.; Maitra, N. T.; Maurina Morais, E.; Mehta, N.; Monti, F.; Mulay, M. R.; Pernal, K.; Reining, L.; Romaniello, P.; Ryder, M. R.; Savin, A.; Sirbu, D.; Teale, A. M.; Thom, A. J. W.; Truhlar, D. G.; Wetherell, J.; Yang, W. New Approaches to Study Excited States in Density Functional Theory: General Discussion. Faraday Discuss. 2020, 224, 483–508. DOI:10.1039/D0FD90026E

Levi, G.; Biasin, E.; Dohn, A. O.; Jónsson, H. On the Interplay of Solvent and Conformational Effects in Simulated Excited-State Dynamics of a Copper Phenanthroline Photosensitizer. Phys. Chem. Chem. Phys. 2020, 22, 748–757. DOI:10.1039/C9CP06086C

Levi, G.; Causà, M.; Cortese, L.; Salatino, P.; Senneca, O. On How Mild Oxidation Affects the Structure of Carbons: Comparative Analysis by Different Techniques. Appl. Energy Combust. Sci. 2020, 1–4, 100006. DOI:10.1016/j.jaecs.2020.100006

2019
Haldrup, K.; Levi, G.; Biasin, E.; Vester, P.; Laursen, M. G.; Beyer, F.; Kjær, K. S.; van Driel, T. B.; Harlang, T.; Dohn, A. O.; Hartsock, R. J.; Nelson, S.; Glownia, J. M.; Lemke, H. T.; Christensen, M.; Gaffney, K. J.; Henriksen, N. E.; Møller, K. B.; Nielsen, M. M. Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule. Phys. Rev. Lett. 2019, 122, 063001. DOI:10.1103/PhysRevLett.122.063001

Abedi, M.; Levi, G.; Zederkof, D. B.; Henriksen, N. E.; Pápai, M.; Møller, K. B. Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods. Phys. Chem. Chem. Phys. 2019, 21, 4082–4095. DOI:10.1039/C8CP06567E

Pápai, M.; Abedi, M.; Levi, G.; Biasin, E.; Nielsen, M. M.; Møller, K. B. Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer. J. Phys. Chem. C 2019, 123, 2056–2065. DOI:10.1021/acs.jpcc.8b10768

2018
Biasin, E.; van Driel, T. B.; Levi, G.; Laursen, M. G.; Dohn, A. O.; Moltke, A.; Vester, P.; Hansen, F. B. K.; Kjær, K. S.; Harlang, T.; Hartsock, R.; Christensen, M.; Gaffney, K. J.; Henriksen, N. E.; Møller, K. B.; Haldrup, K.; Nielsen, M. M. Anisotropy Enhanced X-ray Scattering from Solvated Transition Metal Complexes. J. Synchrotron Radiat. 2018, 25, 306–315. DOI:10.1107/S1600577517016964

Levi, G.; Pápai, M.; Henriksen, N. E.; Dohn, A. O.; Møller, K. B. Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations. J. Phys. Chem. C 2018, 122, 7100–7119. DOI:10.1021/acs.jpcc.8b00301

2017
Levi, G.; Causà, M.; Lacovig, P.; Salatino, P.; Senneca, O. Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides. Energy Fuels 2017, 31, 2308–2316. DOI:10.1021/acs.energyfuels.6b02324

Dohn, A. O.; Jónsson, E. Ö.; Levi, G.; Mortensen, J. J.; Lopez-Acevedo, O.; Thygesen, K. S.; Jacobsen, K. W.; Ulstrup, J.; Henriksen, N. E.; Møller, K. B.; Jónsson, H. Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex. J. Chem. Theory Comput. 2017, 13, 6010–6022. DOI:10.1021/acs.jctc.7b00621

2015
Levi, G.; Senneca, O.; Causà, M.; Salatino, P.; Lacovig, P.; Lizzit, S. Probing the Chemical Nature of Surface Oxides During Coal Char Oxidation by High-Resolution XPS. Carbon 2015, 90, 181–196. DOI:10.1016/j.carbon.2015.04.003