Publications
Showing entries 81 - 96 out of 96
2020
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
Janos P, Tvaroska I, Dellago C, Koca J. Catalytic Mechanism of Processive GlfT2: Transition Path Sampling Investigation of Substrate Translocation. ACS Omega. 2020 Sept 1;5(34):21374-21384. doi: 10.1021/acsomega.0c01434
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
Frechette LB, Dellago C, Geissler PL. Origin of mean-field behavior in an elastic Ising model. Physical Review B. 2020 Jul 6;102(2):024102. doi: 10.1103/PhysRevB.102.024102
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
Innerbichler M, Dellago C. Enhancing transport by shaping barriers. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2020 Feb 4;117(5):2238-2240. doi: 10.1073/pnas.1921425117
Wohlfahrt O, Dellago C, Sega M. Ab-initio Structure and Thermodynamics of the RPBE-D3 Water/Vapor Interface by Neural-Network Molecular Dynamics. Journal of Chemical Physics. 2020;153(14):144710. doi: 10.1063/5.0021852
Showing entries 81 - 96 out of 96