Publications
2024
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
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. doi: 10.1021/jacs.4c00548
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
Westermayr J, Gastegger M, Voros D, Panzenboeck L, Joerg F, Gonzalez L et al. Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature Chemistry. 2022 Aug;14(8):914-919. doi: 10.1038/s41557-022-00950-z
Singer NK, Sanchez-Murcia PA, Ernst M, Gonzalez L. Unravelling the Turn-On Fluorescence Mechanism of a Fluorescein-Based Probe in GABA(A) Receptors. Angewandte Chemie (International Edition). 2022 Jul 25;61(30):e202205198. doi: 10.1002/anie.202205198
Kaufman B, Marquetand P, Weinacht T, Rozgonyi T. Numerical calculations of multiphoton molecular absorption. Physical Review A. 2022 Jul 19;106(1):013111. doi: 10.1103/PhysRevA.106.013111
Avagliano D, Lorini E, Gonzalez L. Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics. Philosophical Transactions of the Royal Society of London. Mathematical, Physical and Engineering Sciences. 2022 May 16;380(2223):20200381. doi: 10.1098/rsta.2020.0381
2021
Freitag L, Lindenbauer L, Oppel M, González L. A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2021 Nov 18;22(22):2371-2377. doi: 10.1002/cphc.202100549
Zobel JP, Heindl M, Plasser F, Mai S, Gonzalez L. Surface Hopping Dynamics on Vibronic Coupling Models. Accounts of Chemical Research. 2021 Oct 19;54(20):3760-3771. doi: 10.1021/acs.accounts.1c00485
Marino M, Auricchio F, Reali A, Rocca E, Stefanelli U. Mixed variational formulations for structural topology optimization based on the phase-field approach. Structural and Multidisciplinary Optimization. 2021 Oct;64(4):2627-2652. doi: 10.1007/s00158-021-03017-8
Westermayr J, Marquetand P. Machine learning for electronically excited states of molecules. Chemical Reviews. 2021 Aug 25;121(16):9873-9926. doi: 10.1021/acs.chemrev.0c00749
Zobel JP, Gonzalez L. The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes. JACS Au. 2021 Aug 23;1(8):1116-1140. doi: 10.1021/jacsau.1c00252
Avagliano D, Bonfanti M, Garavelli M, González L. QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. Journal of Chemical Theory and Computation. 2021 Aug 10;17(8):4639-4647. doi: 10.1021/acs.jctc.1c00318