Publications
2024
Hernández-Castillo D, Eder I, González L. Guidelines to calculate non-radiative deactivation mechanisms of ruthenium tris(bipyridine) derivatives. Coordination Chemistry Reviews. 2024 Jul 1;510:215819. doi: 10.1016/j.ccr.2024.215819
Gorfer A, Abart R, Dellago C. Structure and thermodynamics of defects in Na-feldspar from a neural network potential. Physical Review Materials. 2024 Jul;8(7):073602. doi: 10.48550/arXiv.2402.14640, 10.1103/PhysRevMaterials.8.073602
Polonius S, Lehrner D, González L, Mai S. Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations. Journal of Chemical Theory and Computation. 2024 Jun 11;20(11):4738-4750. Epub 2024. doi: 10.1021/acs.jctc.4c00169
Omranpour A, Montero De Hijes P, Behler J, Dellago C. Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials. Journal of Chemical Physics. 2024 May 7;160(17):170901. doi: 10.48550/arXiv.2401.17875, 10.1063/5.0201241
Jacobi R, González L. Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation. Physical Chemistry Chemical Physics. 2024 Apr 28;26(16):12299-12305. Epub 2024 Apr 4. doi: 10.1039/d4cp00420e
González L, Reiher M, Rice J. Tribute to Roland Lindh. The journal of physical chemistry. A. 2024 Apr 25;128(16):3047-3048. doi: 10.1021/acs.jpca.4c01499
Franz J, Oelschlegel M, Zobel JP, Hua SA, Borter JH, Schmid L et al. Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer. Journal of the American Chemical Society. 2024 Apr;146(16):11272–11288. doi: 10.1021/jacs.4c00548
Falkner S, Coretti A, Dellago C. Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange. Physical Review Letters. 2024 Mar 22;132(12):128001. doi: 10.48550/arXiv.2302.08757, 10.1103/PhysRevLett.132.128001
Montero de Hijes P, Dellago C, Jinnouchi R, Schmiedmayer B, Kresse G. Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks. Journal of Chemical Physics. 2024 Mar 21;160(11):114107. doi: 10.1063/5.0197105
Tippner S, Lechner P, González L, Mai S. Interplay between protonation and Jahn-Teller effects in a manganese vanadium cubane water oxidation catalyst. Journal of Chemical Physics. 2024 Feb 28;160(8):084306. doi: 10.1063/5.0189673
Coretti A, Falkner S, Weinreich J, Dellago C, von Lilienfeld-Toal OA. Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems. KIM Review. 2024;2:3. doi: 10.25950/bfa99422
2023
Kyvala L, Angeletti A, Franchini C, Dellago C. Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials. Journal of Physical Chemistry C. 2023 Dec 14;127(49):23743-23751. doi: 10.1021/acs.jpcc.3c05713
Singer NK, González L, Monari A. Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter. The Journal of Physical Chemistry Letters. 2023 Nov 23;14(46):10333-10339. doi: 10.1021/acs.jpclett.3c02655
Polonius S, Zhuravel O, Bachmair B, Mai S. LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution. Journal of Chemical Theory and Computation. 2023 Oct 24;19(20):7171-7186. doi: 10.1021/acs.jctc.3c00805
Kývala L, Dellago C. Optimizing the architecture of Behler-Parrinello neural network potentials. Journal of Chemical Physics. 2023 Sept 7;159(9):094105. doi: 10.1063/5.0167260
Falkner S, Coretti A, Romano S, Geissler PL, Dellago C. Conditioning Boltzmann generators for rare event sampling. Machine Learning: Science and Technology. 2023 Sept;4(3):035050. doi: 10.1088/2632-2153/acf55c
Montero de Hijes P, Romano S, Gorfer A, Dellago C. The kinetics of the ice-water interface from ab initio machine learning simulations. Journal of Chemical Physics. 2023 May 28;158(20):204706. doi: 10.48550/arXiv.2303.11092, 10.1063/5.0151011
Zobel JP, Wernbacher AM, González L. Efficient Reverse Intersystem Crossing in Carbene-Copper-Amide TADF Emitters via an Intermediate Triplet State. Angewandte Chemie - International Edition. 2023 Apr 3;62(15):e202217620. doi: 10.1002/anie.202217620
Jung H, Covino R, Arjun A, Leitold C, Dellago C, Bolhuis PG et al. Machine-guided path sampling to discover mechanisms of molecular self-organization. Nature Computational Science. 2023 Apr;3(4):334–345. doi: 10.1038/s43588-023-00428-z
Reiner MM, Bachmair B, Tiefenbacher MX, Mai S, González L, Marquetand P et al. Nonadiabatic Forward Flux Sampling for Excited-State Rare Events. Journal of Chemical Theory and Computation. 2023 Mar 28;19(6):1657–1671. doi: 10.1021/acs.jctc.2c01088, 10.48550/arXiv.2208.00686