Publications

Cheng, B, Engel, EA, Behler, J, Dellago, C & Ceriotti, M 2019, 'Ab initio thermodynamics of liquid and solid water' Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 4, pp. 1110-1115. DOI: 10.1073/pnas.1815117116

Colognesi, D, Bafile, U, Celli, M, Neumann, M, Guarini, E & Le, MD 2019, 'Hydrogen self-dynamics in diluted liquid mixtures with neon: An inelastic neutron scattering study' Physical Review E, vol. 99, no. 1, 012138. DOI: 10.1103/PhysRevE.99.012138

Novak, E, Pyanzina, ES, Rozhkov, D, Sánchez, PA & Kantorovich, S 2019, 'Supracolloidal magnetic polymer-like aggregates: structural properties of self-assembled pairs' Journal of Magnetism and Magnetic Materials, vol. 470, pp. 22-27. DOI: 10.1016/j.jmmm.2017.10.075

Sánchez, PA, Minina, E, Kantorovich, S & Kramarenko, EY 2019, 'Surface relief of magnetoactive elastomeric films in a homogeneous magnetic field: molecular dynamics simulations' Soft Matter, vol. 15, no. 2, pp. 175-189. DOI: 10.1039/C8SM01850B

Bazarenko, A & Sega, M 2018, 'Electrokinetic droplet transport from electroosmosis to electrophoresis' Soft Matter, vol. 47, pp. 9571-9576. DOI: 10.1039/C8SM01788C

Borysow, J, Moraldi, M & Neumann, M 2018, 'Calculation of the Raman Q branch of hydrogen in water and comparison with experiments' Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 51, no. 23, 235101. DOI: 10.1088/1361-6455/aaeae3

Cheng, B, Dellago, C & Ceriotti, M 2018, 'Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics' Physical Chemistry Chemical Physics, vol. 20, no. 45, pp. 28732-28740. DOI: 10.1039/c8cp04561e

Bazarenko, A & Sega, M 2018, 'A simple approximation for the distribution of ions between charged plates in the weak coupling regime' Journal of Molecular Liquids, vol. 271, pp. 301-304. DOI: 10.1016/j.molliq.2018.08.148

Novak, E, Pyanzina, E, Rozhkov, D, Ronti, M, Cerdà, JJ, Sintes, T, Sánchez, PA & Kantorovich, S 2018, 'Suspensions of supracolloidal magnetic polymers: self-assembly properties from computer simulations' Journal of Molecular Liquids, vol. 271, pp. 631-638. DOI: 10.1016/j.molliq.2018.08.145

Bianco, V, Locatelli, E & Malgaretti, P 2018, 'Globulelike Conformation and Enhanced Diffusion of Active Polymers' Physical Review Letters, vol. 121, no. 21, 217802. DOI: 10.1103/PhysRevLett.121.217802

Cardelli, C, Tubiana, L, Bianco, V, Nerattini, F, Dellago, C & Coluzza, I 2018, 'Heteropolymer Design and Folding of Arbitrary Topologies Reveals an Unexpected Role of Alphabet Size on the Knot Population' Macromolecules, vol. 51, no. 21, pp. 8346-8356. DOI: 10.1021/acs.macromol.8b01359

Dorner, F, Sukurma, Z, Dellago, C & Kresse, G 2018, 'Melting Si: Beyond Density Functional Theory' Physical Review Letters, vol. 121, no. 19, 195701. DOI: 10.1103/PhysRevLett.121.195701

Locatelli, E & Bianchi, E 2018, 'Tuning the order of colloidal monolayers: assembly of heterogeneously charged colloids close to a patterned substrate' Soft Matter, vol. 14, no. 40, pp. 8119-8136. DOI: 10.1039/c8sm00691a

Qin, L, Redermeier, A, Dellago, C, Kozeschnik, E & Karner, C 2018, 'Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques' Acta Materialia, vol. 159, pp. 429-438. DOI: 10.1016/j.actamat.2018.08.035

Sega, M, Hantal, G, Fabian, B & Jedlovszky, P 2018, 'Pytim: A Python Package for the Interfacial Analysis of Molecular Simulations' Journal of Computational Chemistry, vol. 39, no. 25, pp. 2118-2125. DOI: 10.1002/jcc.25384

Burian, M, Karner, C, Yarema, M, Heiss, W, Amenitsch, H, Dellago, C & Lechner, RT 2018, 'A Shape-Induced Orientation Phase within 3D Nanocrystal Solids' Advanced Materials, vol. 30, no. 32, 1802078. DOI: 10.1002/adma.201802078

Minina, E, Sánchez, PA, Likos, C & Kantorovich, S 2018, 'The influence of the magnetic filler concentration on the properties of a microgel particle: zero-field case' Journal of Magnetism and Magnetic Materials, vol. 459, pp. 226-230. DOI: 10.1016/j.jmmm.2017.10.107

Jaramillo-Cano, D, Likos, CN & Camargo, M 2018, 'Rotation Dynamics of Star Block Copolymers under Shear Flow' Polymers, vol. 10, no. 8, 860. DOI: 10.3390/polym10080860

Tubiana, L, Jurasek, M & Coluzza, I 2018, 'Implementing efficient concerted rotations using Mathematica and C code' European Physical Journal E. Soft Matter, vol. 41, no. 7, 87. DOI: 10.1140/epje/i2018-11694-7

Sega, M, Horvai, G & Jedlovszky, P 2018, 'On the calculation of the surface entropy in computer simulation' Journal of Molecular Liquids, vol. 262, pp. 58-62. DOI: 10.1016/j.molliq.2018.04.004