ViRAPID Publications

Sinambela N, Jacobi R, Hernández-Castillo D, Hofmeister E, Hagmeyer N, Dietzek-Ivanšić B et al. Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers. Molecular Systems Design and Engineering. 2023 Feb 22;8(7):842-852. doi: 10.1039/d2me00243d

Bachmair B, Reiner MM, Tiefenbacher MX, Marquetand P. Recent advances in machine learning for electronic excited state molecular dynamics simulations. In Bahmann H, Tremblay JC, editors, Chemical Modelling: Volume 17. Vol. 17. Royal Society of Chemistry. 2022. p. 178-200 doi: 10.1039/9781839169342

Cseh K, Geisler H, Stanojkovska K, Westermayr J, Brunmayr P, Wenisch D et al. Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium(II) Complexes and In-Depth In Vitro Studies. Pharmaceutics. 2022 Nov;14(11):2466. doi: 10.3390/pharmaceutics14112466

Innerbichler M, Militaru A, Frimmer M, Novotny L, Dellago C. White-noise fluctuation theorem for Langevin dynamics. New Journal of Physics. 2022 Nov;24(11):113028. doi: 10.1088/1367-2630/ac9ed6

Jacobi R, Hernandez-Castillo D, Sinambela N, Boesking J, Pannwitz A, Gonzalez L. Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2022 Oct 19;126(43):8070–8081. doi: 10.1021/acs.jpca.2c04524

Tröster A, Verdi C, Dellago C, Rychetsky I, Kresse G, Schranz W. Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields. Physical Review Materials. 2022 Sept 16;6(9):094408. doi: 10.1103/PhysRevMaterials.6.094408

Westermayr J, Gastegger M, Voros D, Panzenboeck L, Joerg F, Gonzalez L et al. Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature Chemistry. 2022 Aug;14(8):914-919. doi: 10.1038/s41557-022-00950-z

Singer NK, Sanchez-Murcia PA, Ernst M, Gonzalez L. Unravelling the Turn-On Fluorescence Mechanism of a Fluorescein-Based Probe in GABA(A) Receptors. Angewandte Chemie (International Edition). 2022 Jul 25;61(30):e202205198. doi: 10.1002/anie.202205198

Kaufman B, Marquetand P, Weinacht T, Rozgonyi T. Numerical calculations of multiphoton molecular absorption. Physical Review A. 2022 Jul 19;106(1):013111. doi: 10.1103/PhysRevA.106.013111

Avagliano D, Lorini E, Gonzalez L. Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics. Philosophical Transactions of the Royal Society of London. Mathematical, Physical and Engineering Sciences. 2022 May 16;380(2223):20200381. doi: 10.1098/rsta.2020.0381

Ciccotti G, Dellago C, Ferrario M, Hernandez ER, Tuckerman ME. Molecular simulations: past, present, and future (a Topical Issue in EPJB). European Physical Journal B. 2022 Jan;95(1):3. doi: 10.1140/epjb/s10051-021-00249-x

Frechette LB, Dellago C, Geissler PL. Elastic forces drive nonequilibrium pattern formation in a model of nanocrystal ion exchange. Proceedings of the National Academy of Sciences of the United States of America. 2021 Dec 28;118(52):e2114551118. doi: 10.1073/pnas.2114551118

Freitag L, Lindenbauer L, Oppel M , González L. A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2021 Nov 18;22(22):2371-2377. doi: 10.1002/cphc.202100549

Zobel JP, Heindl M, Plasser F, Mai S , Gonzalez L. Surface Hopping Dynamics on Vibronic Coupling Models. Accounts of Chemical Research. 2021 Oct 19;54(20):3760-3771. doi: 10.1021/acs.accounts.1c00485

Marino M, Auricchio F, Reali A, Rocca E, Stefanelli U. Mixed variational formulations for structural topology optimization based on the phase-field approach. Structural and Multidisciplinary Optimization. 2021 Oct;64(4):2627-2652. doi: 10.1007/s00158-021-03017-8

Moritz C, Geissler PL, Dellago C. The microscopic mechanism of bulk melting of ice. Journal of Chemical Physics. 2021 Sept 28;155(12):124501. doi: 10.1063/5.0064380

Bircher MP, Singraber A, Dellago C. Improved description of atomic environments using low-cost polynomial functions with compact support. Machine Learning: Science and Technology. 2021 Sept;2(3):035026. doi: 10.1088/2632-2153/abf817

Westermayr J, Marquetand P. Machine learning for electronically excited states of molecules. Chemical Reviews. 2021 Aug 25;121(16):9873-9926. doi: 10.1021/acs.chemrev.0c00749