Publications
2025
Bogdain F, Mai S, González L, Kühn O. BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and application to an Fe(ii) compound. Physical Chemistry Chemical Physics. 2025 Jul 23;27(29):15609-15621. doi: 10.1039/d5cp01208b
Duwal B, Eder I, González L, Mai S, Ullrich S. Tautomer aspects in the excited-state dynamics in 2-thiocytosine: intersystem crossing in the absence of the thiocarbonyl group. Chemical Science. 2025 Jul 23. Epub 2025 Jul 23. doi: 10.1039/d5sc01442e
Jedlovszky P, Dellago C, Sega M. Hydrogen bond topology reveals layering of LDL-like and HDL-like water at its liquid/vapor interface. Journal of Chemical Physics. 2025 Jul 21;163(2):024511. doi: 10.48550/arXiv.2505.12953, 10.1063/5.0272802
Falkner S, Coretti A, Peters B, Bolhuis PG, Dellago C. Revisiting shooting point Monte Carlo methods for transition path sampling. Journal of Chemical Physics. 2025 Jul 21;163(3):034105. doi: 10.48550/arXiv.2408.03054, 10.1063/5.0261744
Eingang E, Dellago C, Sega M. Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations. Journal of Chemical Physics. 2025 Jun 28;162(24):244709. doi: 10.1063/5.0268072
Sinambela N, Jacobi R, Sorsche D, González L, Pannwitz A. Photoinduced Electron Transfer Across Phospholipid Bilayers in Anaerobic and Aerobic Atmospheres. Angewandte Chemie (International ed. in English). 2025 May 26;64(22):e202423393. e202423393. Epub 2025 Mar 17. doi: 10.1002/anie.202423393
Polonius S, González L, Mai S. Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations. Chemical Science. 2025 May 26;16(24):11128-11137. Epub 2025 May 26. doi: 10.1039/d5sc01174d
Coretti A, Falkner S, Geissler PL, Dellago C. Learning mappings between equilibrium states of liquid systems using normalizing flows. Journal of Chemical Physics. 2025 May 7;162(18):184102. doi: 10.48550/arXiv.2208.10420, 10.1063/5.0253034
Bachmair B, Dietschreit JCB, González L. Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H2 pathway. Physical Chemistry Chemical Physics. 2025 Apr 26;27(16):8212-8220. doi: 10.1039/d4cp04834b
Pitesa T, Mai S, González L. Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation. The Journal of Physical Chemistry Letters. 2025 Mar 20;16(11):2800-2807. Epub 2025 Mar 10. doi: 10.1021/acs.jpclett.5c00065
Gorfer A, Abart R, Dellago C. Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations. Acta Materialia. 2025 Mar 1;286:120657. doi: 10.1016/j.actamat.2024.120657
Kývala L, Montero de Hijes P, Dellago C. Unsupervised identification of crystal defects from atomistic potential descriptors. npj Computational Materials. 2025 Feb 27;11(1):50. doi: 10.48550/arXiv.2405.01320, 10.1038/s41524-025-01544-2
Romano S, Montero de Hijes P, Meier M, Kresse G, Franchini C, Dellago C. Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential. Journal of Chemical Theory and Computation. 2025 Feb 25;21(4):1951-1960. doi: 10.48550/arXiv.2408.11538, 10.1021/acs.jctc.4c01507
Tippner S, Hernández-Castillo D, Schacher FH, González L. All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl methacrylate) Brushes. Journal of Physical Chemistry B. 2025 Feb 20;129(7):2105-2114. doi: 10.1021/acs.jpcb.4c07928
Sangiogo-Gil E, Gonzalez L. Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities. Pure and Applied Chemistry. 2025. doi: 10.1515/pac-2025-0599
Farkhutdinova D, Polonius S, Karrer P, Mai S, González L. Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States. Journal of Physical Chemistry A. 2025. Epub 2025. doi: 10.1021/acs.jpca.4c07472
2024
Vörös D, Proché F, González L, Mai S. Hydrogen bonding to the electron accepting group controls the absorption spectrum of a push–pull stilbene adsorbed on amorphous silica. Communications Physics. 2024 Dec;7(1):269. doi: 10.1038/s42005-024-01755-x
Malagarriga Pérez M, González L. Binding modes of a flexible ruthenium polypyridyl complex to DNA. Physical Chemistry Chemical Physics. 2024 Oct 11;26(42):27116-27130. doi: 10.1039/d4cp02782e
Montero de Hijes P, Dellago C, Jinnouchi R, Kresse G. Density isobar of water and melting temperature of ice: Assessing common density functionals. Journal of Chemical Physics. 2024 Oct 7;161(13):131102 . doi: 10.1063/5.0227514
Pitesa T, Polonius S, González L, Mai S. Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model. Journal of Chemical Theory and Computation. 2024 Jul 9;20(13):5609-5634. Epub 2024. doi: 10.1021/acs.jctc.4c00157