Publications
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
Cardenas G, Trentin I, Schwiedrzik L, Hernandez-Castillo D, Lowe GA, Kund J et al. Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst. Chemical Science. 2021 Aug;12(39):12918-12927. doi: 10.1039/d1sc03239a
Geisler H, Westermayr J, Cseh K, Wenisch D, Fuchs V, Harringer S et al. Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies. Inorganic Chemistry. 2021 Jun 5;60(13):9805-9819. doi: 10.1021/acs.inorgchem.1c01083
Zobel JP, Knoll T, Gonzalez L. Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex II. Elucidating triplet-to-singlet excited-state dynamics. Chemical Science. 2021 May;12(32):10791-10801. doi: 10.1039/d1sc02149d
Cardenas G, Marquetand P, Mai S, Gonzalez L. A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase. Catalysts : open access journal. 2021 Apr;11(4):493. doi: 10.3390/catal11040493
Davoli E, Kružík M, Piovano P, Stefanelli U. Magnetoelastic thin films at large strains. Continuum Mechanics and Thermodynamics. 2021 Mar;33(2):327–341. Epub 2020 Aug 1. doi: 10.1007/s00161-020-00904-1
Melching D, Neunteufel M, Schöberl J, Stefanelli U. A finite-strain model for incomplete damage in elastoplastic materials. Computer Methods in Applied Mechanics and Engineering. 2021 Feb 1;374:113571. doi: 10.1016/j.cma.2020.113571
Heindl M, Hongyan J, Hua SA, Oelschlegel M, Meyer F, Schwarzer D et al. Excited-State Dynamics of [Ru((S-S)bpy)(bpy)(2)](2+) to Form Long-Lived Localized Triplet States. Inorganic Chemistry. 2021 Feb 1;60(3):1672-1682. doi: 10.1021/acs.inorgchem.0c03163