Publications
Showing entries 61 - 80 out of 96
2021
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
Militaru A, Innerbichler M, Frimmer M, Tebbenjohanns F, Novotny L, Dellago C. Escape dynamics of active particles in multistable potentials. Nature Communications. 2021 Apr 27;12(1):2446. doi: 10.1038/s41467-021-22647-6
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
Scarpa L, Stefanelli U. THE ENERGY-DISSIPATION PRINCIPLE FOR STOCHASTIC PARABOLIC EQUATIONS. Advances in Mathematical Sciences and Applications. 2021;30(2):429-452.
2020
Kaufman B, Rozgonyi T, Marquetand P, Weinacht T. Adiabatic elimination in strong-field light-matter coupling. Physical Review A. 2020 Dec 23;102(6):063117. doi: 10.1103/PhysRevA.102.063117
Avagliano D, Tkaczyk S, Sanchez-Murcia PA, Gonzalez L. Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics. Journal of Physical Chemistry Letters. 2020 Dec 3;11(23):10212-10218. doi: 10.1021/acs.jpclett.0c03070
Moritz C, Sega M, Innerbichler M, Geissler PL, Dellago C. Weak scaling of the contact distance between two fluctuating interfaces with system size. Physical Review E. 2020 Dec 2;102(6):062801. doi: 10.1103/PhysRevE.102.062801
Grandi D, Kružík M, Mainini E, Stefanelli U. Equilibrium for Multiphase Solids with Eulerian Interfaces. Journal of Elasticity. 2020 Dec;142(2):409-431. doi: 10.1007/s10659-020-09800-w
Bachmair B, Hernández Castillo D, Schwiedrzik L, Singer NK, Avagliano D. AG González präsentiert: Theoretische Chemie an der Uni Wien (Video) Wien: . 2020.
Liu Y, Rozgonyi T, Marquetand P, Weinacht T. Excited-state dynamics of CH2I2 and CH2IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy. Journal of Chemical Physics. 2020 Nov 14;153(18):184304. doi: 10.1063/5.0026177
Friedrich M, Stefanelli U. Ripples in Graphene: A Variational Approach. Communications in Mathematical Physics. 2020 Nov 1;379(3):915-954. doi: 10.1007/s00220-020-03869-z
Showing entries 61 - 80 out of 96