Publications
2025
Bogdain F, Mai S, González L, Kühn O. BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and application to an Fe(ii) compound. Physical Chemistry Chemical Physics. 2025 Jul 23;27(29):15609-15621. doi: 10.1039/d5cp01208b
Duwal B, Eder I, González L, Mai S, Ullrich S. Tautomer aspects in the excited-state dynamics in 2-thiocytosine: intersystem crossing in the absence of the thiocarbonyl group. Chemical Science. 2025 Jul 23. Epub 2025 Jul 23. doi: 10.1039/d5sc01442e
Jedlovszky P, Dellago C, Sega M. Hydrogen bond topology reveals layering of LDL-like and HDL-like water at its liquid/vapor interface. Journal of Chemical Physics. 2025 Jul 21;163(2):024511. doi: 10.48550/arXiv.2505.12953, 10.1063/5.0272802
Falkner S, Coretti A, Peters B, Bolhuis PG, Dellago C. Revisiting shooting point Monte Carlo methods for transition path sampling. Journal of Chemical Physics. 2025 Jul 21;163(3):034105. doi: 10.48550/arXiv.2408.03054, 10.1063/5.0261744
Sinambela N, Jacobi R, Sorsche D, González L, Pannwitz A. Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres. Angewandte Chemie (International ed. in English). 2025 May 26;64(22):e202423393. e202423393. Epub 2025 Mar 17. doi: 10.1002/anie.202423393
Polonius S, González L, Mai S. Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations. Chemical Science. 2025 May 26;16(24):11128-11137. Epub 2025 May 26. doi: 10.1039/d5sc01174d
Bachmair B, Dietschreit JCB, González L. Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H2 pathway. Physical Chemistry Chemical Physics. 2025 Apr 26;27(16):8212-8220. doi: 10.1039/d4cp04834b
Pitesa T, Mai S, González L. Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation. The Journal of Physical Chemistry Letters. 2025 Mar 20;16(11):2800-2807. Epub 2025 Mar 10. doi: 10.1021/acs.jpclett.5c00065
Tippner S, Hernández-Castillo D, Schacher FH, González L. All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl methacrylate) Brushes. Journal of Physical Chemistry B. 2025 Feb 20;129(7):2105-2114. doi: 10.1021/acs.jpcb.4c07928
Farkhutdinova D, Polonius S, Karrer P, Mai S, González L. Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States. Journal of Physical Chemistry A. 2025. Epub 2025. doi: 10.1021/acs.jpca.4c07472
2024
Vörös D, Proché F, González L, Mai S. Hydrogen bonding to the electron accepting group controls the absorption spectrum of a push–pull stilbene adsorbed on amorphous silica. Communications Physics. 2024 Dec;7(1):269. doi: 10.1038/s42005-024-01755-x
Malagarriga Pérez M, González L. Binding modes of a flexible ruthenium polypyridyl complex to DNA. Physical Chemistry Chemical Physics. 2024 Oct 11;26(42):27116-27130. doi: 10.1039/d4cp02782e
Pitesa T, Polonius S, González L, Mai S. Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of Chemical Theory and Computation. 2024 Jul 9;20(13):5609-5634. Epub 2024. doi: 10.1021/acs.jctc.4c00157
Hernández-Castillo D, Eder I, González L. Guidelines to calculate non-radiative deactivation mechanisms of ruthenium tris(bipyridine) derivatives. Coordination Chemistry Reviews. 2024 Jul 1;510:215819. doi: 10.1016/j.ccr.2024.215819
Polonius S, Lehrner D, González L, Mai S. Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of Chemical Theory and Computation. 2024 Jun 11;20(11):4738-4750. Epub 2024. doi: 10.1021/acs.jctc.4c00169
Jacobi R, González L. Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation. Physical Chemistry Chemical Physics. 2024 Apr 28;26(16):12299-12305. Epub 2024 Apr 4. doi: 10.1039/d4cp00420e
González L, Reiher M, Rice J. Tribute to Roland Lindh. The journal of physical chemistry. A. 2024 Apr 25;128(16):3047-3048. doi: 10.1021/acs.jpca.4c01499
Franz J, Oelschlegel M, Zobel JP, Hua SA, Borter JH, Schmid L et al. Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer. Journal of the American Chemical Society. 2024 Apr;146(16):11272–11288. doi: 10.1021/jacs.4c00548
Tippner S, Lechner P, González L, Mai S. Interplay between protonation and Jahn-Teller effects in a manganese vanadium cubane water oxidation catalyst. Journal of Chemical Physics. 2024 Feb 28;160(8):084306. doi: 10.1063/5.0189673
2023
Singer NK, González L, Monari A. Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter. The Journal of Physical Chemistry Letters. 2023 Nov 23;14(46):10333-10339. doi: 10.1021/acs.jpclett.3c02655