Publications
2025
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. 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
Polonius S, Zhuravel O, Bachmair B, Mai S. LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution. Journal of Chemical Theory and Computation. 2023 Oct 24;19(20):7171-7186. doi: 10.1021/acs.jctc.3c00805
Zobel JP, Wernbacher AM, González L. Efficient Reverse Intersystem Crossing in Carbene-Copper-Amide TADF Emitters via an Intermediate Triplet State. Angewandte Chemie - International Edition. 2023 Apr 3;62(15):e202217620. doi: 10.1002/anie.202217620
Reiner MM, Bachmair B, Tiefenbacher MX, Mai S, González L, Marquetand P et al. Nonadiabatic Forward Flux Sampling for Excited-State Rare Events. Journal of Chemical Theory and Computation. 2023 Mar 28;19(6):1657–1671. doi: 10.1021/acs.jctc.2c01088, 10.48550/arXiv.2208.00686
Sinambela N, Jacobi R, Hernández-Castillo D, Hofmeister E, Hagmeyer N, Dietzek-Ivanšić B et al. Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers. Molecular Systems Design and Engineering. 2023 Feb 22;8(7):842-852. doi: 10.1039/d2me00243d
2022
Bachmair B, Reiner MM, Tiefenbacher MX, Marquetand P. Recent advances in machine learning for electronic excited state molecular dynamics simulations. In Bahmann H, Tremblay JC, editors, Chemical Modelling: Volume 17. Vol. 17. Royal Society of Chemistry. 2022. p. 178-200 doi: 10.1039/9781839169342
Cseh K, Geisler H, Stanojkovska K, Westermayr J, Brunmayr P, Wenisch D et al. Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium(II) Complexes and In-Depth In Vitro Studies. Pharmaceutics. 2022 Nov;14(11):2466. doi: 10.3390/pharmaceutics14112466
Jacobi R, Hernandez-Castillo D, Sinambela N, Boesking J, Pannwitz A, Gonzalez L. Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2022 Oct 19;126(43):8070–8081. doi: 10.1021/acs.jpca.2c04524