Publications

2020

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

Westermayr J, Marquetand P. Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space. Journal of Chemical Physics. 2020 Oct 21;153(15):154112. doi: 10.1063/5.0021915

Zobel JP, Bokareva OS, Zimmer P, Woelper C, Bauer M, Gonzalez L. Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer. Inorganic Chemistry. 2020 Oct 19;59(20):14666-14678. doi: 10.1021/acs.inorgchem.0c02147

Ibele LM, Sanchez-Murcia PA, Mai S, Nogueira JJ, Gonzalez L. Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics. Journal of Physical Chemistry Letters. 2020 Sept 17;11(18):7483-7488. doi: 10.1021/acs.jpclett.0c02193

Westermayr J, Marquetand P. Machine learning and excited-state molecular dynamics. Machine Learning: Science and Technology. 2020 Sept 17;1(4):043001. doi: 10.1088/2632-2153/ab9c3e

Talotta F, Boggio-Pasqua M, Gonzalez L. Early Relaxation Dynamics in the Photoswitchable Complextrans-[RuCl(NO)(py)(4)](2+). Chemistry: A European Journal. 2020 Sept 4;26(50):11522-11528. Epub 2020 Apr 12. doi: 10.1002/chem.202000507

Sanchez-Murcia PA, Nogueira JJ, Plasser F, Gonzalez L. Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers. Chemical Science. 2020 Aug 7;11(29):7685-7693. doi: 10.1039/d0sc01684e

Kaufman B, Rozgonyi T, Marquetand P, Weinacht T. Coherent Control of Internal Conversion in Strong-Field Molecular Ionization. Physical Review Letters. 2020 Jul 29;125(5):053202. doi: 10.1103/PhysRevLett.125.053202

Martinez-Camarena A, Sanchez-Murcia PA, Blasco S, Gonzalez L, Garcia-Espana E. Unveiling the reaction mechanism of novel copperN-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity. Chemical Communications. 2020 Jul 11;56(54):7511-7514. doi: 10.1039/d0cc01926g

Westermayr J, Gastegger M, Marquetand P. Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics. Journal of Physical Chemistry Letters. 2020 May 21;11(10):3828-3834. doi: 10.1021/acs.jpclett.0c00527

Westermayr J, Faber FA, Christensen AS, von Lilienfeld OA, Marquetand P. Neural networks and kernel ridge regression for excited states dynamics of CH₂NH₂⁺: From single-state to multi-state representations and multi-property machine learning models. Machine Learning: Science and Technology. 2020 May 19;1(2):025009. doi: 10.1088/2632-2153/ab88d0

Liu Y, Horton SL, Yang J, Nunes JPF, Shen X, Wolfe TJA et al. Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction. Physical Review X. 2020 Apr 22;10(2):021016. doi: 10.1103/PhysRevX.10.021016

Friedrich M, Stefanelli U. Crystallization in a One-Dimensional Periodic Landscape. Journal of Statistical Physics. 2020 Apr 1;179(2):485-501. doi: 10.1007/s10955-020-02537-9