Publications

2022

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

Minkowski M, Hummer K , Dellago C. Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations. Journal of Physics: Condensed Matter. 2021 Jan 6;33(1):015901. doi: 10.1088/1361-648X/abb740

Marinelli C, Scarpa L, Stefanelli U. An alternative proof of well-posedness of stochastic evolution equations in the variational setting. Revue Roumaine de Mathematiques Pures et Appliquees. 2021;66(1):209-209.

Scarpa L, Stefanelli U. Stochastic PDEs via convex minimization. Communications in Partial Differential Equations. 2021;46(1):66-97. doi: 10.1080/03605302.2020.1831017