Publications
Showing entries 41 - 60 out of 592
2023
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
Helbig, S, Abert, C, Sánchez, PA, Kantorovich, SS & Suess, D 2023, 'Self-consistent solution of magnetic and friction energy losses of a magnetic nanoparticle', Physical Review B, vol. 107, no. 5, 054416. https://doi.org/10.1103/PhysRevB.107.054416
Gorfer, A, Dellago, C & Sega, M 2023, 'High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point', Journal of Chemical Physics, vol. 158, no. 5, 054503. https://doi.org/10.1063/5.0132985
Guarini, E, Neumann, M, Francesco, AD, Formisano, F, Cunsolo, A, Montfrooij, W, Colognesi, D & Bafile, U 2023, 'Onset of collective excitations in the transverse dynamics of simple fluids', Physical Review E, vol. 107, no. 1, 014139. https://doi.org/10.1103/PhysRevE.107.014139
Stano, R, Likos, CN & Smrek, J 2023, 'To thread or not to thread? Effective potentials and threading interactions between asymmetric ring polymers', Soft Matter, vol. 19, no. 1, pp. 17-30. https://doi.org/10.1039/d2sm01177h
Vörös, D, Angeletti, A, Franchini, C, Mai, S & González, L 2023, 'Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface', Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.3c05552
2022
Bulavin, LA, Bilous, OI, Chechko, VY & Stula, YM 2022, 'Physical properties of aqueous solutions of 1-propanol near its pequliar point', Journal of Molecular Liquids, vol. 368, no. Part A, 120642. https://doi.org/10.1016/j.molliq.2022.120642
Ubertini, MA, Smrek, J & Rosa, A 2022, 'Entanglement Length Scale Separates Threading from Branching of Unknotted and Non-concatenated Ring Polymers in Melts', Macromolecules, vol. 55, no. 23, pp. 10723–10736. https://doi.org/10.1021/acs.macromol.2c01264
Coretti, A, Baird, T, Vuilleumier, R & Bonella, S 2022, 'Mass-zero constrained dynamics for simulations based on orbital-free density functional theory', Journal of Chemical Physics, vol. 157, no. 21, 214110. https://doi.org/10.1063/5.0130117
Wautischer, G, Abert, C, Bruckner, F, Slanovc, F & Suess, D 2022, 'A topology optimization algorithm for magnetic structures based on a hybrid FEM-BEM method utilizing the adjoint approach', Scientific Reports, vol. 12, no. 1, 1119. https://doi.org/10.1038/s41598-021-04246-z
Zhu, R, Canena, D, Sikora, M, Klausberger, M, Seferovic, H, Mehdipour, AR, Hain, L, Laurent, E, Monteil, V, Wirnsberger, G, Wieneke, R, Tampé, R, Kienzl, NF, Mach, L, Mirazimi, A, Oh, YJ, Penninger, JM, Hummer, G & Hinterdorfer, P 2022, 'Force-tuned avidity of spike variant-ACE2 interactions viewed on the single-molecule level', Nature Communications, vol. 13, no. 1, 7926. https://doi.org/10.1038/s41467-022-35641-3
Tubiana, L, Ferrari, F & Orlandini, E 2022, 'Circular Polycatenanes: Supramolecular Structures with Topologically Tunable Properties', Physical Review Letters, vol. 129, no. 22, 227801. https://doi.org/10.1103/PhysRevLett.129.227801
Coretti, A, Bacon, C, Berthin, R, Serva, A, Scalfi, L, Chubak, I, Goloviznina, K, Haefele, M, Marin-Lafleche, A, Rotenberg, B, Bonella, S & Salanne, M 2022, 'MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes', Journal of Chemical Physics, vol. 157, no. 18, 184801. https://doi.org/10.1063/5.0101777
Showing entries 41 - 60 out of 592