Publications


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Cardelli, C, Bianco, V, Rovigatti, L, Nerattini, F, Tubiana, L, Dellago, C & Coluzza, I 2017, 'The role of directional interactions in the designability of generalized heteropolymers' Scientific Reports, vol 7, no. 1, 4986. DOI: 10.1038/s41598-017-04720-7

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Moritz, C, Troester, A & Dellago, C 2017, 'Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model' Journal of Chemical Physics, vol 147, no. 15, 152714. DOI: 10.1063/1.4997479

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Torres-Dias, AC, Cerqueira, TFT, Cui, W, Marques, MAL, Botti, S, Machon, D, Hartmann, MA, Sun, Y, Dunstan, DJ & San-Miguel, A 2017, 'From mesoscale to nanoscale mechanics in single-wall carbon nanotubes' Carbon, vol 123, pp. 145-150. DOI: 10.1016/j.carbon.2017.07.036

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Rozhkov, D, Pyanzina, ES, Novak, E, Cerdà, JJ, Sintes, T, Ronti, M, Sánchez, PA & Kantorovich, S 2017, 'Self-assembly of polymer-like structures of magnetic colloids: Langevin dynamics study of basic topologies' Molecular Simulation. DOI: 10.1080/08927022.2017.1378815
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Hod, M, Dobroserdova, AB, Samin, S, Dobbrow, C, Schmidt, AM, Gottlieb, M & Kantorovich, S 2017, 'Dilution effects on combined magnetic and electric dipole interactions: A study of ferromagnetic cobalt nanoparticles with tuneable interactions' Journal of Chemical Physics, vol 147, no. 8, 084901. DOI: 10.1063/1.4995428

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Bianchi, E, Capone, B, Coluzza, I, Rovigatti, L & van Oostrum, PDJ 2017, 'Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomolecules' Physical Chemistry Chemical Physics - PCCP, vol 19, no. 30, pp. 19847-19868. DOI: 10.1039/c7cp03149a

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Sega, M & Hantal, G 2017, 'Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility' Physical Chemistry Chemical Physics - PCCP, vol 19, no. 29, pp. 18968-18974. DOI: 10.1039/c7cp02918g

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Coluzza, I, Creamean, J, Rossi, MJ, Wex, H, Alpert, PA, Bianco, V, Boose, Y, Dellago, C, Felgitsch, L, Froehlich-Nowoisky, J, Herrmann, H, Jungblut, S, Kanji, ZA, Menzl, G, Moffett, B, Moritz, C, Mutzel, A, Poeschl, U, Schauperl, M, Scheel, J, Stopelli, E, Stratmann, F, Grothe, H & Schmale, DG 2017, 'Perspectives on the Future of Ice Nucleation Research: Research Needs and Unanswered Questions Identified from Two International Workshops' Atmosphere, vol 8, no. 8, 138. DOI: 10.3390/atmos8080138

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Donaldson, JG, Pyanzina, ES & Kantorovich, SS 2017, 'Nanoparticle Shape Influences the Magnetic Response of Ferro-Colloids' ACS Nano, vol 11, no. 8, pp. 8153-8166. DOI: 10.1021/acsnano.7b03064

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Jehser, M & Likos, C 2017, Closing a Gap -Polymer Ring Brushes pushed together: a DPD simulation study. in Conference Book. pp. 4.008, Liquids 2017, Ljubljana, Slovenia, 17-21 July.

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Bianchi, E, van Oostrum, PDJ, Likos, CN & Kahl, G 2017, 'Inverse patchy colloids: Synthesis, modeling and self-organization' Current Opinion in Colloid & Interface Science, vol 30, pp. 8-15. DOI: 10.1016/j.cocis.2017.03.010

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Garlea, IC, Bianchi, E, Capone, B, Rovigatti, L & Likos, CN 2017, 'Hierarchical self-organization of soft patchy nanoparticles into morphologically diverse aggregates' Current Opinion in Colloid & Interface Science, vol 30, pp. 1-7. DOI: 10.1016/j.cocis.2017.03.008

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Bianco, V, Franzese, G, Dellago, C & Coluzza, I 2017, 'Role of Water in the Selection of Stable Proteins at Ambient and Extreme Thermodynamic Conditions' Physical Review X, vol 7, no. 2, 021047. DOI: 10.1103/PhysRevX.7.021047

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Fabian, B, Sega, M, Horvai, G & Jedlovszky, P 2017, 'Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 121, no. 22, pp. 5582-5594. DOI: 10.1021/acs.jpcb.7b02220

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Sega, M, Fabian, B, Imre, AR & Jedlovszky, P 2017, 'Relation between the Liquid Spinodal Pressure and the Lateral Pressure Profile at the Liquid-Vapor Interface' The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), vol 121, no. 22, pp. 12214-12219. DOI: 10.1021/acs.jpcc.7b02573

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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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Novak, EV & Kantorovich, SS 2017, 'Self-assembly of colloids with magnetic caps' Journal of Magnetism and Magnetic Materials, vol 431, pp. 214-217. DOI: 10.1016/j.jmmm.2016.09.028

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Dobroserdova, AB & Kantorovich, SS 2017, 'Self-diffusion in monodisperse three-dimensional magnetic fluids by molecular dynamics simulations' Journal of Magnetism and Magnetic Materials, vol 431, pp. 176-179. DOI: 10.1016/j.jmmm.2016.09.117

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Pyanzina, ES, Gudkova, AV, Donaldson, JG & Kantorovich, SS 2017, 'Cluster analysis in systems of magnetic spheres and cubes' Journal of Magnetism and Magnetic Materials, vol 431, pp. 201-204. DOI: 10.1016/j.jmmm.2016.09.048

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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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Kögel, A, Pyanzina, ES, Kantorovich, S, Richter, R, Maretzki, R & Sánchez, PA 2017, 'Coarsening dynamics of ferromagnetic networks --- experimental results and simulations' Soft Matter.
Eingereicht

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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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Minina, E, Sánchez, PA, Likos, C & Kantorovich, S 2017, 'The influence of the magnetic filler concentration on the properties of a microgel particle: zero-field case' Journal of Magnetism and Magnetic Materials. DOI: 10.1016/j.jmmm.2017.10.107
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Sánchez, PA, Dobroserdova, A, Gundermann, T, Linke, J, Kantorovich, S & Odenbach, S 2017, 'Minimal modeling of composite magnetic elastomers' Soft Matter.
In Vorbereitung

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Novak, E, Pyanzina, ES, Rozhkov, D, Sánchez, PA & Kantorovich, S 2017, 'Supracolloidal magnetic polymer-like aggregates: structural properties of self-assembled pairs' Journal of Magnetism and Magnetic Materials. DOI: 10.1016/j.jmmm.2017.10.075
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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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