Publications


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Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide. / Susi, Toma (Corresponding author); Skákalová, Viera; Mittelberger, Andreas; Kotrusz, Peter; Hulman, Martin; Pennycook, Timothy J.; Mangler, Clemens; Kotakoski, Jani; Meyer, Jannik C. (Corresponding author).

In: Scientific Reports, Vol. 7, No. 1, 4399, 01.12.2017.

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The role of directional interactions in the designability of generalized heteropolymers. / Cardelli, Chiara; Bianco, Valentino; Rovigatti, Lorenzo; Nerattini, Francesca; Tubiana, Luca; Dellago, Christoph; Coluzza, Ivan (Corresponding author).

In: Scientific Reports, Vol. 7, No. 1, 4986, 01.12.2017.

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Assessing density functionals using many body theory for hybrid perovskites. / Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg.

In: Physical Review Letters, Vol. 119, No. 14, 145501, 06.10.2017.

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Self-assembly of polymer-like structures of magnetic colloids: Langevin dynamics study of basic topologies. / Rozhkov, Dmitriy; Pyanzina, Elena S.; Novak, Ekaterina; Cerdà, Joan J.; Sintes, Tomás; Ronti, Michela; Sánchez, Pedro A.; Kantorovich, Sofia.

In: Molecular Simulation, 28.09.2017.

Publication: Contribution to journal › Article

Elektronische Veröffentlichung vor Drucklegung

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Polymer Ring Brushes investigated: a DPD simulation study. / Jehser, Martin; Likos, Christos.

2017. Poster session presented at Ring Polymers Workshop 2017, Hersonissos, Kreta, Greece.

Publication: Contribution to conference › Poster

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Polaron-Driven Surface Reconstructions. / Reticcioli, Michele; Setvin, Martin (Corresponding author); Hao, Xianfeng; Flauger, Peter; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare (Corresponding author).

In: Physical Review X, Vol. 7, No. 3, 031053, 25.09.2017.

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Highly stable amorphous zinc tin oxynitride thin film transistors under positive bias stress. / Niang, K. M. (Corresponding author); Bayer, B. C.; Meyer, J. C.; Flewitt, A. J.

In: Applied Physics Letters, Vol. 111, No. 12, 122109, 18.09.2017.

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Towards atomically precise manipulation of 2D nanostructures in the electron microscope. / Susi, Toma; Kepaptsoglou, Demie; Lin, Yung-Chang; Ramasse, Quentin M.; Meyer, Jannik C.; Suenaga, Kazu; Kotakoski, Jani.

In: 2D Materials, Vol. 4, No. 4, 042004, 08.09.2017.

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Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). / Govinda, Sharada; Kore, Bhushan P.; Bokdam, Menno; Mahale, Pratibha; Kumar, Abhinav; Pal, Somnath; Bhattacharyya, Biswajit; Lahnsteiner, Jonathan; Kresse, Georg; Franchini, Cesare; Pandey, Anshu; Sarma, D. D. (Corresponding author).

In: The Journal of Physical Chemistry Letters, Vol. 8, No. 17, 07.09.2017, p. 4113-4121.

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Microscale magnetic compasses. / Shiozawa, Hidetsugu (Corresponding author); Zhang, Desai; Eisterer, Michael; Ayala, Paola; Pichler, Thomas; McCartney, Martha R.; Smith, David J.

In: Journal of Applied Physics, Vol. 122, No. 9, 094301, 07.09.2017.

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Manipulating low-dimensional materials down to the level of single atoms with electron irradiation. / Susi, Toma (Corresponding author); Meyer, Jannik C. (Corresponding author); Kotakoski, Jani (Corresponding author).

In: Ultramicroscopy, Vol. 180, 09.2017, p. 163-172.

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Engineering and modifying two-dimensional materials by electron beams. / Zhao, Xiaoxu (Corresponding author); Kotakoski, Jani; Meyer, Jannik C.; Sutter, Eli; Sutter, Peter; Krasheninnikov, Arkady V.; Kaiser, Ute; Zhou, Wu.

In: MRS Bulletin, Vol. 42, No. 9, 09.2017, p. 667-676.

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Quantum-Assisted Metrology of Neutral Vitamins in the Gas Phase. / Mairhofer, Lukas; Eibenberger, Sandra; Cotter, Joseph P.; Romirer, Marion; Shayeghi, Armin; Arndt, Markus (Corresponding author).

In: Angewandte Chemie (International Edition), Vol. 56, No. 36, 28.08.2017, p. 10947-10951.

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Dilution effects on combined magnetic and electric dipole interactions: A study of ferromagnetic cobalt nanoparticles with tuneable interactions. / Hod, M.; Dobroserdova, A. B.; Samin, S.; Dobbrow, C.; Schmidt, A. M.; Gottlieb, M.; Kantorovich, S. (Corresponding author).

In: Journal of Chemical Physics, Vol. 147, No. 8, 084901, 28.08.2017.

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Doped carbon nanotubes as a model system of biased graphene. / Szirmai, Péter; Markus, Bence G.; Dora, B.; Fabian, Gabor; Koltai, János; Zolyomi, V.; Kurti, J.; Nafradi, B.; Forro, László; Pichler, T.; Simon, F. (Corresponding author).

In: Physical Review B, Vol. 96, No. 7, 075133, 15.08.2017.

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Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility. / Sega, Marcello (Corresponding author); Hantal, György.

In: Physical Chemistry Chemical Physics - PCCP, Vol. 19, No. 29, 07.08.2017, p. 18968-18974.

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The growth of new extended carbon nanophases from ferrocene inside single-walled carbon nanotubes. / Kuzmany, Hans (Corresponding author); Shi, Lei; Kürti, Jenő; Koltai, János; Chuvilin, Andrey; Saito, Takeshi; Pichler, Thomas.

In: Physica Status Solidi. Rapid Research Letters, Vol. 11, No. 8, 1700158, 01.08.2017.

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Creating nanoporous graphene with swift heavy ions (vol 114, pg 511, 2017). / Vazquez, H.; Ahlgren, E. H.; Ochedowski, O.; Leino, A. A.; Mirzayev, R.; Kozubek, Roland; Lebius, H.; Karlusic, M.; Jaksic, M.; Krasheninnikov, Arkady V.; Kotakoski, J.; Schleberger, Marika; Nordlund, K.; Djurabekova, F. (Corresponding author).

In: Carbon, Vol. 119, 08.2017, p. 200-200.

Publication: Contribution to journal › Correction

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Cleaning graphene : Comparing heat treatments in air and in vacuum. / Tripathi, Mukesh; Mittelberger, Andreas; Mustonen, Kimmo; Mangler, Clemens; Kotakoski, Jani; Meyer, Jannik C.; Susi, Toma.

In: Physica Status Solidi. Rapid Research Letters, Vol. 11, No. 8, 1700124, 08.2017.

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Automated Image Acquisition for Low-Dose STEM at Atomic Resolution. / Mittelberger, Andreas; Kramberger, Christian; Hofer, Christoph; Mangler, Clemens; Meyer, Jannik C. (Corresponding author).

In: Microscopy and Microanalysis, Vol. 23, No. 4, 08.2017, p. 809-817.

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Perspectives on the Future of Ice Nucleation Research: Research Needs and Unanswered Questions Identified from Two International Workshops. / Coluzza, Ivan; Creamean, Jessie; Rossi, Michel J.; Wex, Heike; Alpert, Peter Aaron; Bianco, Valentino; Boose, Yvonne; Dellago, Christoph; Felgitsch, Laura; Froehlich-Nowoisky, Janine; Herrmann, Hartmut; Jungblut, Swetlana; Kanji, Zamin A.; Menzl, Georg; Moffett, Bruce; Moritz, Clemens; Mutzel, Anke; Poeschl, Ulrich; Schauperl, Michael; Scheel, Jan; Stopelli, Emiliano; Stratmann, Frank; Grothe, Hinrich (Corresponding author); Schmale, David G. (Corresponding author).

In: Atmosphere, Vol. 8, No. 8, 138, 08.2017.

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Nanoparticle Shape Influences the Magnetic Response of Ferro-Colloids. / Donaldson, Joe G. (Corresponding author); Pyanzina, Elena S.; Kantorovich, Sofia S.

In: ACS Nano, Vol. 11, No. 8, 08.2017, p. 8153-8166.

Publication: Contribution to journal › Article

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Thermal expansion coefficient of WRe alloys from first principles. / Dengg, Thomas (Corresponding author); Razumovskiy, Vsevolod; Romaner, Lorenz; Kresse, Georg; Puschnig, Peter; Spitaler, Juergen.

In: Physical Review B, Vol. 96, No. 3, 035148, 26.07.2017.

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Embedding for bulk systems using localized atomic orbitals. / Libisch, Florian (Corresponding author); Marsman, M.; Burgdörfer, J.; Kresse, G.

In: Journal of Chemical Physics, Vol. 147, No. 3, 034110, 21.07.2017.

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Electro-osmotic flow and Droplet Electrophoresis in a bicomponent fluid. / Bazarenko, Andrei; Sega, Marcello.

2017. Poster session presented at 10th Liquid Matter, Ljubljana, Slovenia.

Publication: Contribution to conference › Poster

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Bulk melting of water ice. / Moritz, Clemens; Dellago, Christoph.

2017. Poster session presented at 10th Liquid Matter, Ljubljana, Slovenia.

Publication: Contribution to conference › Poster

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PYTIM: a Multi-Platform Software Package for Molecular Surface Analysis. / Sega, Marcello.

2017. Poster session presented at 10th Liquid Matter, Ljubljana, Slovenia.

Publication: Contribution to conference › Poster

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Closing a Gap -Polymer Ring Brushes pushed together: a DPD simulation study. / Jehser, Martin; Likos, Christos.

Conference Book. 2017. p. 4.008.

Publication: Contribution to book › Contribution to proceedings

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Three-Dimensional Electronic Structure of the Type-II Weyl Semimetal WTe2. / Di Sante, Domenico (Corresponding author); Das, Pranab Kumar (Corresponding author); Bigi, C.; Ergönenc, Z.; N., Gürtler; Krieger, J. A.; Schmitt, T.; Ali, M. N.; Rossi, Graziano; Thomale, R.; Franchini, C.; Picozzi, Silvia; Fujii, Jun; Strocov, V. N.; Sangiovanni, G.; Vobornik, I.; Cava, R. J.; Panaccione, G.

In: Physical Review Letters, Vol. 119, No. 2, 026403, 14.07.2017.

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Long-pulse laser launch and ionization of tailored large neutral silver nanoparticles with atomic mass assignment. / Gallego, Almudena; Sezer, U.; Arndt, M.; Mayor, Marcel (Corresponding author).

In: Nanoscale, Vol. 9, No. 26, 14.07.2017, p. 9175-9180.

Publication: Contribution to journal › Article

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Ab initio prediction of the high-pressure phase diagram of BaBiO3. / Smolyanyuk, Andriy (Corresponding author); Boeri, Lilia; Franchini, Cesare.

In: Physical Review B, Vol. 96, No. 3, 035103, 05.07.2017.

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Computer modeling of hybrid magnetic elastomers. / Sánchez, Pedro A.; Stolbov, Oleg V.; Raikher, Yuriy L.; Kantorovich, Sofia.

2017. Poster session presented at Moscow International Symposium on Magnetism, Moscow, Russian Federation.

Publication: Contribution to conference › Poster

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Coarsening dynamics of ferromagetic networks: experimental results and simulations. / Pyanzina, Elena S.; Kögel, Armin; Maretzki, Robin; Sánchez, Pedro A.; Kantorovich, Sofia; Richter, Reinhard.

2017. Poster session presented at Moscow International Symposium on Magnetism, Moscow, Russian Federation.

Publication: Contribution to conference › Poster

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Self-assembly and equilibrium properties of magnetic filament solutions. / Novak, Ekaterina; Pyanzina, Elena S.; Rozhkov, Dmitriy; Gudkova, Anna; Sánchez, Pedro A.; Kantorovich, Sofia.

2017. Poster session presented at Moscow International Symposium on Magnetism, Moscow, Russian Federation.

Publication: Contribution to conference › Poster

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The influence of the magnetic filler concentration on the properties of a microgel particle: zero-field case. / Minina, Elena; Sánchez, Pedro A.; Likos, Christos; Kantorovich, Sofia.

In: Journal of Magnetism and Magnetic Materials, 07.2017.

Publication: Contribution to journal › Article

Eingereicht

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Computer modeling of bidisperse hybrid magnetic elastomers. / Sánchez, Pedro A.; Kantorovich, Sofia; Stolbov, Oleg V.; Raikher, Yuriy L.

2017. Poster session presented at 16th German Ferrofluid Workshop, Dresden, Germany.

Publication: Contribution to conference › Poster

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Minimal modeling of initial inelastic deformations in composite magnetic elastomers. / Sánchez, Pedro A.; Dobroserdova, Alla; Kantorovich, Sofia; Gundermann, Thomas; Linke, Julia; Odenbach, Stefan.

2017. Poster session presented at 16th German Ferrofluid Workshop, Dresden, Germany.

Publication: Contribution to conference › Poster

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Merging GW with DMFT and non-local correlations beyond. / Tomczak, J. M.; Liu, P.; Toschi, Alessandro; Kresse, G.; Held, K. (Corresponding author).

In: European Physical Journal. Special Topics, Vol. 226, No. 11, 07.2017, p. 2565-2590.

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Inverse patchy colloids: Synthesis, modeling and self-organization. / Bianchi, Emanuela (Corresponding author); van Oostrum, Peter D. J.; Likos, Christos N.; Kahl, Gerhard.

In: Current Opinion in Colloid & Interface Science, Vol. 30, 07.2017, p. 8-15.

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Hierarchical self-organization of soft patchy nanoparticles into morphologically diverse aggregates. / Garlea, Ioana C.; Bianchi, Emanuela; Capone, Barbara; Rovigatti, Lorenzo; Likos, Christos N. (Corresponding author).

In: Current Opinion in Colloid & Interface Science, Vol. 30, 07.2017, p. 1-7.

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Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. / Al-Hamdani, Yasmine S.; Rossi, Mariana; Alfè, Dario; Tsatsoulis, Theodoros; Ramberger, Benjamin; Brandenburg, Jan Gerit; Zen, Andrea; Kresse, Georg; Grüneis, Andreas; Tkatchenko, Alexandre; Michaelides, Angelos.

In: Journal of Chemical Physics, Vol. 147, No. 4, 044710, 07.2017.

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Role of Water in the Selection of Stable Proteins at Ambient and Extreme Thermodynamic Conditions. / Bianco, Valentino (Corresponding author); Franzese, Giancarlo; Dellago, Christoph; Coluzza, Ivan.

In: Physical Review X, Vol. 7, No. 2, 021047, 26.06.2017.

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Chirality-dependent growth of single-wall carbon nanotubes as revealed inside nano-test tubes. / Kharlamova, Marianna V. (Corresponding author); Kramberger, Christian; Saito, Takeshi; Sato, Yuta; Suenaga, Kazu; Pichler, Thomas; Shiozawa, Hidetsugu.

In: Nanoscale, Vol. 9, No. 23, 21.06.2017, p. 7998-8006.

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Ru doping in iron-based pnictides : The "unfolded" dominant role of structural effects for superconductivity. / Reticcioli, M. (Corresponding author); Profeta, G; Franchini, C.; Continenza, A.

In: Physical Review B, Vol. 95, No. 21, 214510, 20.06.2017.

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Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations. / Fabian, Balazs; Sega, Marcello (Corresponding author); Horvai, George; Jedlovszky, Pal.

In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 121, No. 22, 08.06.2017, p. 5582-5594.

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Relation between the Liquid Spinodal Pressure and the Lateral Pressure Profile at the Liquid-Vapor Interface. / Sega, Marcello (Corresponding author); Fabian, Balazs; Imre, Attila R.; Jedlovszky, Pal.

In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 121, No. 22, 08.06.2017, p. 12214-12219.

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Self-assembly of designed supramolecular magnetic filaments of different shapes. / Novak, Ekaterina; Rozhkov, Dmitriy; Sánchez, Pedro A.; Kantorovich, Sofia.

In: Journal of Magnetism and Magnetic Materials, Vol. 431, 01.06.2017, p. 152-156.

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The influence of interparticle correlations and self-assembly on the dynamic initial magnetic susceptibility spectra of ferrofluids. / Ivanov, Alexey O. (Corresponding author); Kantorovich, S. S.; Elfimova, Ekaterina A.; Zverev, Vladimir S.; Sindt, Julien O.; Camp, Philip J.

In: Journal of Magnetism and Magnetic Materials, Vol. 431, 01.06.2017, p. 141-144.

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Self-assembly of colloids with magnetic caps. / Novak, E. V.; Kantorovich, S. S.

In: Journal of Magnetism and Magnetic Materials, Vol. 431, 01.06.2017, p. 214-217.

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Self-diffusion in monodisperse three-dimensional magnetic fluids by molecular dynamics simulations. / Dobroserdova, A. B.; Kantorovich, S. S.

In: Journal of Magnetism and Magnetic Materials, Vol. 431, 01.06.2017, p. 176-179.

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