Publications
Showing entries 101 - 120 out of 662
2023
Gorfer, A, Abart, R & Dellago, C 2023, 'A machine learning force field for albite and the diffusion mechanisms of its defects', Paper presented at MinWien2023, Wien, Austria, 17/09/23 - 21/09/23.
Falkner, S, Coretti, A, Romano, S, Geissler, PL & Dellago, C 2023, 'Conditioning Boltzmann generators for rare event sampling', Machine Learning: Science and Technology, vol. 4, no. 3, 035050. https://doi.org/10.1088/2632-2153/acf55c
Novikau, IS, Zverev, VV, Novak, EV & Kantorovich, SS 2023, 'Stockmayer supracolloidal magnetic polymers under the influence of an applied magnetic field and a shear flow', Journal of Molecular Liquids, vol. 384, 122229. https://doi.org/10.1016/j.molliq.2023.122229, https://doi.org/10.48550/arXiv.2306.03005
Alexiou, TS & Likos, CN 2023, 'Effective Interactions between Double-Stranded DNA Molecules in Aqueous Electrolyte Solutions: Effects of Molecular Architecture and Counterion Valency', Journal of Physical Chemistry B, vol. 127, no. 31, pp. 6969-6981. https://doi.org/10.1021/acs.jpcb.3c02216
Bruckner, F, Koraltan, S, Abert, C & Suess, D 2023, 'magnum.np. a PyTorch based GPU enhanced finite difference micromagnetic simulation framework for high level development and inverse design', Scientific Reports, vol. 13, no. 1, 12054. https://doi.org/10.48550/arXiv.2302.08843, https://doi.org/10.1038/s41598-023-39192-5
Sánchez, PA, Caciagli, A, Kantorovich, S & Eiser, E 2023, 'Kinetically limited valence of colloidal particles with surface mobile DNA linkers', Journal of Molecular Liquids, vol. 382, 121895. https://doi.org/10.1016/j.molliq.2023.121895
Nádasi, H, Küster, M, Mertelj, A, Sebastián, N, Hribar Boštjančič, P, Lisjak, D, Viereck, T, Rosenberg, M, Ivanov, AO, Kantorovich, SS, Eremin, A & Ludwig, F 2023, 'Role of ionic surfactant in magnetic dynamics of self-assembled dispersions of nanoplatelets', Journal of Molecular Liquids, vol. 382, 121900. https://doi.org/10.1016/j.molliq.2023.121900
Vörös, D & Mai, S 2023, 'Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde', Journal of Physical Chemistry A, vol. 127, no. 28, pp. 5872-5886. https://doi.org/10.1021/acs.jpca.3c02899
Zöttl, A 2023, 'Dynamics of squirmers in explicitly modeled polymeric fluids', EPL, vol. 143, no. 1, 17003. https://doi.org/10.48550/arXiv.2306.09720, https://doi.org/10.1209/0295-5075/acdf18
Guarini, E, Bafile, U, Colognesi, D, Cunsolo, A, Francesco, AD, Formisano, F, Montfrooij, W, Neumann, M & Barocchi, F 2023, 'Role of the single-particle dynamics in the transverse current autocorrelation function of a liquid metal', Journal of Chemical Physics, vol. 158, no. 23, 234501. https://doi.org/10.1063/5.0152090
Kuznetsov, AA, Novak, EV, Pyanzina, ES & Kantorovich, SS 2023, 'Multicore-based ferrofluids in zero field: initial magnetic susceptibility and self-assembly mechanisms', Soft Matter, vol. 19, no. 24, pp. 4549-4561. https://doi.org/10.1039/D3SM00440F
Vörös, D & Mai, S 2023, 'Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory', Journal of Computational Chemistry, vol. 44, no. 14, pp. 1381-1394. https://doi.org/10.1002/jcc.27093
Montero de Hijes, P, Romano, S, Gorfer, A & Dellago, C 2023, 'The kinetics of the ice-water interface from ab initio machine learning simulations', Journal of Chemical Physics, vol. 158, no. 20, 204706. https://doi.org/10.48550/arXiv.2303.11092, https://doi.org/10.1063/5.0151011
Košovan, P, Landsgesell, J, Nová, L, Uhlík, F, Beyer, D, Blanco, PM, Staňo, R & Holm, C 2023, 'Reply to the ‘Comment on “Simulations of ionization equilibria in weak polyelectrolyte solutions and gels”’ by J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm and P. Košovan, Soft Matter, 2019, 15, 1155-1185', Soft Matter, vol. 19, pp. 3522-3525. https://doi.org/10.1039/d3sm00155e
Frittoli, E, Palamidessi, A, Iannelli, F, Zanardi, F, Villa, S, Barzaghi, L, Abdo, H, Cancila, V, Beznoussenko, GV, Della Chiara, G, Pagani, M, Malinverno, C, Bhattacharya, D, Pisati, F, Yu, W, Galimberti, V, Bonizzi, G, Martini, E, Mironov, AA, Gioia, U, Ascione, F, Li, Q, Havas, K, Magni, S, Lavagnino, Z, Pennacchio, FA, Maiuri, P, Caponi, S, Mattarelli, M, Martino, S, di Fagagna, FDA, Rossi, C, Lucioni, M, Tancredi, R, Pedrazzoli, P, Vecchione, A, Petrini, C, Ferrari, F, Lanzuolo, C, Bertalot, G, Nader, G, Foiani, M, Piel, M, Cerbino, R, Giavazzi, F, Tripodo, C & Scita, G 2023, 'Tissue fluidification promotes a cGAS-STING cytosolic DNA response in invasive breast cancer', Nature Materials, vol. 22, no. 5, pp. 644–655. https://doi.org/10.1038/s41563-022-01431-x
Jung, H, Covino, R, Arjun, A, Leitold, C, Dellago, C, Bolhuis, PG & Hummer, G 2023, 'Machine-guided path sampling to discover mechanisms of molecular self-organization', Nature Computational Science, vol. 3, no. 4, pp. 334–345. https://doi.org/10.1038/s43588-023-00428-z
He, P, Katan, AJ, Tubiana, L, Dekker, C & Michieletto, D 2023, 'Single-Molecule Structure and Topology of Kinetoplast DNA Networks', Physical Review X, vol. 13, no. 2, 021010. https://doi.org/10.48550/arXiv.2209.01293, https://doi.org/10.1103/PhysRevX.13.021010
Dobroserdova, AB, Novak, EV & Kantorovich, SS 2023, 'Switching-field and first-order-reversal-curve distribution measurements in magnetic elastomers by molecular dynamics simulations: Accounting for polydispersity', Physical Review E, vol. 107, no. 4, 044606. https://doi.org/10.1103/PhysRevE.107.044606
Montero De Hijes, P, R Espinosa, J, Vega, C & Dellago, C 2023, 'Minimum in the pressure dependence of the interfacial free energy between ice Ih and water', Journal of Chemical Physics, vol. 158, no. 12, 124503. https://doi.org/10.1063/5.0140814, https://doi.org/10.48550/arXiv.2301.00178
Reiner, MM, Bachmair, B, Tiefenbacher, MX, Mai, S, González, L, Marquetand, P & Dellago, C 2023, 'Nonadiabatic Forward Flux Sampling for Excited-State Rare Events', Journal of Chemical Theory and Computation, vol. 19, no. 6, pp. 1657–1671. https://doi.org/10.1021/acs.jctc.2c01088, https://doi.org/10.48550/arXiv.2208.00686
Showing entries 101 - 120 out of 662