Publications


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Novak, E, Rozhkov, D, Sánchez, PA & Kantorovich, S 2017, 'Self-assembly of designed supramolecular magnetic filaments of different shapes' Journal of Magnetism and Magnetic Materials, vol 431, pp. 152-156. DOI: 10.1016/j.jmmm.2016.10.046

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Ivanov, AO, Kantorovich, SS, Elfimova, EA, Zverev, VS, Sindt, JO & Camp, PJ 2017, 'The influence of interparticle correlations and self-assembly on the dynamic initial magnetic susceptibility spectra of ferrofluids' Journal of Magnetism and Magnetic Materials, vol 431, pp. 141-144. DOI: 10.1016/j.jmmm.2016.09.119

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Donaldson, JG, Linse, P & Kantorovich, SS 2017, 'How cube-like must magnetic nanoparticles be to modify their self-assembly?' Nanoscale, vol 9, no. 19, pp. 6448-6462. DOI: 10.1039/c7nr01245d

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Wirnsberger, P, Fijan, D, Lightwood, RA, Šarić, A, Dellago, C & Frenkel, D 2017, 'Numerical evidence for thermally induced monopoles' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 114, no. 19, pp. 4911-4914. DOI: 10.1073/pnas.1621494114

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Sega, M & Dellago, C 2017, 'Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 121, no. 15, pp. 3798-3803. DOI: 10.1021/acs.jpcb.6b12437

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Fabian, B, Sega, M, Voloshin, VP, Medvedev, NN & Jedlovszky, P 2017, 'Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 121, no. 13, pp. 2814-2824. DOI: 10.1021/acs.jpcb.7b00990

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Holec, D, Zhou, L, Riedl, H, Koller, CM, Mayrhofer, PH, Friák, M, Šob, M, Körmann, F, Neugebauer, J, Music, D, Hartmann, MA & Fischer, FD 2017, 'Atomistic Modeling-Based Design of Novel Materials' Advanced Engineering Materials, vol 19, no. 4, 1600688. DOI: 10.1002/adem.201600688

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Lesch, V, Diddens, D, Bernardes, CES, Golub, B, Dequidt, A, Zeindlhofer, V, Sega, M & Schroeder, C 2017, 'ForConX: A Forcefield Conversion Tool Based on XML' Journal of Computational Chemistry, vol 38, no. 9, pp. 629-638. DOI: 10.1002/jcc.24708

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Pyanzina, ES, Sánchez, PA, Cerdà, JJ, Sintes, T & Kantorovich, S 2017, 'Scattering properties and internal structure of magnetic filament brushes' Soft Matter, vol 13, pp. 2590 -2602. DOI: 10.1039/C6SM02606K

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Prehal, C, Koczwara, C, Jaeckel, N, Schreiber, A, Burian, M, Amenitsch, H, Hartmann, MA, Presser, V & Paris, O 2017, 'Quantification of ion confinement and desolvation in nanoporous carbon supercapacitors with modelling and in situ X-ray scattering' Nature Energy, vol 2, no. 3, 16215. DOI: 10.1038/nenergy.2016.215

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Coluzza, I 2017, 'Computational protein design: a review' Journal of Physics: Condensed Matter, vol 29, no. 14, 143001. DOI: 10.1088/1361-648X/aa5c76

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Locatelli, E, Handle, PH, Likos, CN, Sciortino, F & Rovigatti, L 2017, 'Condensation and Demixing in Solutions of DNA Nanostars and Their Mixtures' ACS Nano, vol 11, no. 2, pp. 2094-2102. DOI: 10.1021/acsnano.6b08287

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Rovigatti, L, Bianco, V, Tavares, JM & Sciortino, F 2017, 'Communication: Re-entrant limits of stability of the liquid phase and the Speedy scenario in colloidal model systems' Journal of Chemical Physics, vol 146, no. 4, 041103. DOI: 10.1063/1.4974830

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Cividini, J, Mukamel, D & Posch, HA 2017, 'Driven tracers in narrow channels' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 95, no. 1, 012110. DOI: 10.1103/PhysRevE.95.012110

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Bellissima, S, Neumann, M, Guarini, E, Bafile, U & Barocchi, F 2017, 'Density of states and dynamical crossover in a dense fluid revealed by exponential mode analysis of the velocity autocorrelation function' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 95, no. 1, 012108. DOI: 10.1103/PhysRevE.95.012108

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Hasnain, J, Menzl, G, Jungblut, S & Dellago, C 2017, 'Crystallization and flow in active patch systems' Soft Matter, vol 13, no. 5, pp. 930-936. DOI: 10.1039/c6sm01898j

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Roldan-Vargas, S, Rovigatti, L & Sciortino, F 2017, 'Connectivity, dynamics, and structure in a tetrahedral network liquid' Soft Matter, vol 13, no. 2, pp. 514-530. DOI: 10.1039/c6sm02282k

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Lüsebrink, D, Cerdà, JJ, Sánchez, PA, Kantorovich, S & Sintes, T 2016, 'The behavior of a magnetic filament in flow under the influence of an external magnetic field' Journal of Chemical Physics, vol 145, no. 23, 234902. DOI: 10.1063/1.4971860

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Menzl, G & Dellago, C 2016, 'Effect of entropy on the nucleation of cavitation bubbles in water under tension' Journal of Chemical Physics, vol 145, no. 21, 211918. DOI: 10.1063/1.4964327

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Sega, M, Fabian, B, Horvai, G & Jedlovszky, P 2016, 'How Is the Surface Tension of Various Liquids Distributed along the Interface Normal?' The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), vol 120, no. 48, pp. 27468-27477. DOI: 10.1021/acs.jpcc.6b09880

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Montessori, A, Amadei, CA, Falcucci, G, Sega, M, Vecitis, CD & Succi, S 2016, 'Extended friction elucidates the breakdown of fast water transport in graphene oxide membranes' Europhysics Letters, vol 116, no. 5, 54002. DOI: 10.1209/0295-5075/116/54002

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Menzl, G, Gonzalez, MA, Geiger, P, Caupin, F, Abascal, JLF, Valeriani, C & Dellago, C 2016, 'Molecular mechanism for cavitation in water under tension' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 113, no. 48, pp. 13582-13587. DOI: 10.1073/pnas.1608421113

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Locatelli, E, Capone, B & Likos, CN 2016, 'Multiblob coarse-graining for mixtures of long polymers and soft colloids' Journal of Chemical Physics, vol 145, no. 17, 174901. DOI: 10.1063/1.4965957

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Borrero, EE & Dellago, C 2016, 'Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling' European Physical Journal. Special Topics, vol 225, no. 8-9, pp. 1609-1620. DOI: 10.1140/epjst/e2016-60106-y

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Najafi, S, Podgornik, R, Potestio, R & Tubiana, L 2016, 'Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers' Polymers, vol 8, no. 10, 347. DOI: 10.3390/polym8100347

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Bianco, V & Malgaretti, P 2016, 'Non-monotonous polymer translocation time across corrugated channels: Comparison between Fick-Jacobs approximation and numerical simulations' Journal of Chemical Physics, vol 145, no. 11, 114904. DOI: 10.1063/1.4961697

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Jehser, M & Likos, C 2016, DPD study of Polymer Loops and Tails attached to a Surface. in Book of Abstracts. pp. P01-178, 4th International Soft Matter Conference (ISMC2016), Grenoble, France, 12-16 September.

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Sega, M 2016, 'The role of a small-scale cutoff in determining molecular layers at fluid interfaces' Physical Chemistry Chemical Physics - PCCP, vol 18, no. 33, pp. 23354-23357. DOI: 10.1039/c6cp04788b

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Jungblut, S & Dellago, C 2016, 'Heterogeneous Crystallization on Pairs of Pre-Structured Seeds' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 120, no. 34, pp. 9230-9239. DOI: 10.1021/acs.jpcb.6b06510

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Sega, M, Fabian, B & Jedlovszky, P 2016, 'Pressure Profile Calculation with Mesh Ewald Methods' Journal of Chemical Theory and Computation, vol 12, no. 9, pp. 4509-4515. DOI: 10.1021/acs.jctc.6b00576

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Fernandez-Castanon, J, Bomboi, F, Rovigatti, L, Zanatta, M, Paciaroni, A, Comez, L, Porcar, L, Jafta, CJ, Fadda, GC, Bellini, T & Sciortino, F 2016, 'Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars' Journal of Chemical Physics, vol 145, no. 8, 084910. DOI: 10.1063/1.4961398

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Leitold, C & Dellago, C 2016, 'Nucleation and structural growth of cluster crystals' Journal of Chemical Physics, vol 145, no. 7, 074504. DOI: 10.1063/1.4960958

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Jungblut, S & Dellago, C 2016, 'Pathways to self-organization: Crystallization via nucleation and growth' European Physical Journal E. Soft Matter, vol 39, no. 8, 77. DOI: 10.1140/epje/i2016-16077-6

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Morawietz, T, Singraber, A, Dellago, C & Behler, J 2016, 'How van der Waals interactions determine the unique properties of water' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 113, no. 30, pp. 8368-8373. DOI: 10.1073/pnas.1602375113

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Ivanov, AO, Kantorovich, S, Zverev, VS, Elfimova, EA, Lebedev, AV & Pshenichnikov, AF 2016, 'Temperature-dependent dynamic correlations in suspensions of magnetic nanoparticles in a broad range of concentrations: a combined experimental and theoretical study' Physical Chemistry Chemical Physics - PCCP, vol 18, no. 27, pp. 18342-18352. DOI: 10.1039/C6CP02793H

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Sindt, JO, Camp, PJ, Kantorovich, SS, Elfimova, EA & Ivanov, AO 2016, 'Influence of dipolar interactions on the magnetic susceptibility spectra of ferrofluids' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 93, no. 6, 063117. DOI: 10.1103/PhysRevE.93.063117

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Nerattini, F, Chelli, R & Procacci, P 2016, 'II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligands' Physical Chemistry Chemical Physics - PCCP, vol 18, no. 22, pp. 15005-15018. DOI: 10.1039/c5cp05521k

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Wirnsberger, P, Fijan, D, Saric, A, Neumann, M, Dellago, C & Frenkel, D 2016, 'Non-equilibrium simulations of thermally induced electric fields in water' Journal of Chemical Physics, vol 144, no. 22, 224102. DOI: 10.1063/1.4953036

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Jain, V, Gieseler, J, Moritz, C, Dellago, C, Quidant, R & Novotny, L 2016, 'Direct Measurement of Photon Recoil from a Levitated Nanoparticle' Physical Review Letters, vol 116, no. 24, 243601. DOI: 10.1103/PhysRevLett.116.243601

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Guarini, E, Neumann, M, Bafile, U, Celli, M, Colognesi, D, Bellissima, S, Farhi, E & Calzavara, Y 2016, 'Velocity autocorrelation by quantum simulations for direct parameter-free computations of the neutron cross sections. II. Liquid deuterium' Physical Review B (Condensed Matter and Materials Physics), vol 93, no. 22, 224302. DOI: 10.1103/PhysRevB.93.224302

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Najafi, S, Tubiana, L, Podgornik, R & Potestio, R 2016, 'Chirality modifies the interaction between knots' Europhysics Letters, vol 114, no. 5, 50007. DOI: 10.1209/0295-5075/114/50007

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Lenz, DA, Mladek, B, Likos, CN & Blaak, R 2016, 'Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers' Journal of Chemical Physics, vol 144, no. 20, 204901. DOI: 10.1063/1.4950953

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Cerdà, JJ, Sánchez, PA, Lüsebrink, D, Kantorovich, S & Sintes, T 2016, 'Flexible magnetic filaments under the influence of external magnetic fields in the limit of infinite dilution' Physical Chemistry Chemical Physics - PCCP, vol 18, pp. 12616-12625. DOI: 10.1039/C6CP00923A

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Mahynski, NA, Rovigatti, L, Likos, CN & Panagiotopoulos, AZ 2016, 'Bottom-Up Colloidal Crystal Assembly with a Twist' ACS Nano, vol 10, no. 5, pp. 5459-5467. DOI: 10.1021/acsnano.6b01854

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Biagi, S, Rovigatti, L, Sciortino, F & Misbah, C 2016, 'Surface wave excitations and backflow effect over dense polymer brushes' Scientific Reports, vol 6, 22257. DOI: 10.1038/srep22257

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Rovigatti, L, Capone, B & Likos, C 2016, 'Soft self-assembled nanoparticles with temperature dependent properties' Nanoscale, vol 8, no. 6, pp. 3288 – 3295. DOI: 10.1039/c5nr04661k

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Sánchez, PA, Smiatek, J, Qiao, B, Sega, M & Holm, C 2016, Atomistic simulation of oligoelectrolyte multilayers growth. in WE Nagel, DH Kröner & MM Resch (eds), High Performance Computing in Science and Engineering '15: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015. Springer, pp. 215-228. DOI: 10.1007/978-3-319-24633-8_14

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Snodin, BEK, Romano, F, Rovigatti, L, Ouldridge, TE, Louis, AA & Doye, JPK 2016, 'Direct Simulation of the Self-Assembly of a Small DNA Origami' ACS Nano, vol 10, no. 2, pp. 1724-1737. DOI: 10.1021/acsnano.5b05865

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Sánchez, PA, Pyanzina, ES, Novak, EV, Cerdà, JJ, Sintes, T & Kantorovich, SS 2016, 'Magnetic filament brushes: tuning the properties of a magnetoresponsive supramolecular coating' Faraday Discussions, vol 186, pp. 241-263. DOI: 10.1039/C5FD00133A

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Steinbach, G, Nissen, D, Albrecht, M, Novak, E, Sanchez, PA, Kantorovich, S, Gemming, S & Erbe, A 2016, 'Bistable self-assembly in homogeneous colloidal systems for flexible modular architectures' Soft Matter, vol 12, no. 10, pp. 2737-2743. DOI: 10.1039/C5SM02899J

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