Publications


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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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Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models. / Sega, Marcello; Dellago, Christoph (Corresponding author).

In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 121, No. 15, 20.04.2017, p. 3798-3803.

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Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics. / Fabian, Balazs; Sega, Marcello; Voloshin, Vladimir P.; Medvedev, Nikolai N.; Jedlovszky, Pal (Corresponding author).

In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 121, No. 13, 06.04.2017, p. 2814-2824.

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Creating nanoporous graphene with swift heavy ions. / Vázquez, H.; Åhlgren, E. H.; Ochedowski, O.; Leino, A. A.; Mirzayev, R.; Kozubek, R.; Lebius, H.; Karlušic, M.; Jakšic, M.; Krasheninnikov, A. V.; Kotakoski, J.; Schleberger, M.; Nordlund, K.; Djurabekova, F. (Corresponding author).

In: Carbon, Vol. 114, 01.04.2017, p. 511-518.

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ForConX: A Forcefield Conversion Tool Based on XML. / Lesch, Volker (Corresponding author); Diddens, Diddo; Bernardes, Carlos E. S.; Golub, Benjamin; Dequidt, Alain; Zeindlhofer, Veronika; Sega, Marcello; Schroeder, Christian (Corresponding author).

In: Journal of Computational Chemistry, Vol. 38, No. 9, 04.2017, p. 629-638.

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Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering. / He, Jiangang; Franchini, Cesare; Rondinelli, James M.

In: Chemistry of Materials, Vol. 9, No. 6, 28.03.2017, p. 2445–2451.

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Full rotational control of levitated silicon nanorods. / Kuhn, Stefan (Corresponding author); Kosloff, Alon; Stickler, Benjamin A.; Patolsky, Fernando; Hornberger, Klaus; Arndt, Markus; Millen, James.

In: Optica, Vol. 4, No. 3, 20.03.2017, p. 356-360.

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Quartic scaling MP2 for solids : A highly parallelized algorithm in the plane wave basis. / Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg.

In: Journal of Chemical Physics, Vol. 146, No. 10, 104101, 14.03.2017.

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Scattering properties and internal structure of magnetic filament brushes. / Pyanzina, Elena S.; Sánchez, Pedro A.; Cerdà, Joan J.; Sintes, Tomás; Kantorovich, Sofia.

In: Soft Matter, Vol. 13, 13.03.2017, p. 2590 -2602.

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FORC measurements in magnetic elastomers using molecular dynamic simulations. / Dobroserdova, Alla; Sánchez, Pedro A.; Linke, Julia; Gundermann, Thomas; Kantorovich, Sofia; Odenbach, Stefan.

2017. Poster session presented at DPG-Frühjahrstagung 2017, Dresden, Germany.

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Self-assembly in solutions of designed supramolecular ferromagnetic filaments. / Novak, Ekaterina; Sánchez, Pedro A.; Pyanzina, Elena S.; Kantorovich, Sofia.

2017. Poster session presented at DPG-Frühjahrstagung 2017, Dresden, Germany.

Publication: Contribution to conference › Poster

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Investigations of designed supramolecular magnetic filaments of different topology. / Pyanzina, Elena S.; Novak, Ekaterina; Sánchez, Pedro A.; Kantorovich, Sofia.

2017. Poster session presented at DPG-Frühjahrstagung 2017, Dresden, Germany.

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Unraveling the 3D Atomic Structure of a Suspended Graphene/hBN van der Waals Heterostructure. / Argentero, Giacomo; Mittelberger, Andreas; Ahmad Pour Monazam, Mohammad Reza; Cao, Yang; Pennycook, Timothy J.; Mangler, Clemens; Kramberger, Christian; Kotakoski, Jani; Geim, A. K.; Meyer, Jannik C. (Corresponding author).

In: Nano Letters: a journal dedicated to nanoscience and nanotechnology, Vol. 17, No. 3, 08.03.2017, p. 1409-1416.

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Analytic Interatomic Forces in the Random Phase Approximation. / Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg (Corresponding author).

In: Physical Review Letters, Vol. 118, No. 10, 106403, 07.03.2017.

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Dimensionality-strain phase diagram of strontium iridates. / Kim, Bongjae (Corresponding author); Liu, Peitao; Franchini, Cesare.

In: Physical Review B, Vol. 95, No. 11, 115111, 07.03.2017.

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A study of functionalized Carbon Nanotubes with a Field Emission Auger Microprobe. / Ayala, Paola.

2017. Poster session presented at IWEPNM 2017, International Winterschool on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria.

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

In: Ultramicroscopy, 02.03.2017.

Publication: Contribution to journal › Article

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2D Heterostructures Derived from MoS2-Templated, Cobalt-Containing Conjugated Microporous Polymer Sandwiches for the Oxygen Reduction Reaction and Electrochemical Energy Storage. / Yuan, Kai; Zhuang, Xiaodong (Corresponding author); Hu, Ting; Shi, Lei; Sfaelou, Stavroula; Polnick, Ulrike; Forster, Michael; Pichler, Thomas; Riedl, Thomas; Feng, Xinliang; Chen, Yiwang (Corresponding author); Scherf, Ullrich (Corresponding author).

In: Chemelectrochem, Vol. 4, No. 3, 03.2017, p. 709-715.

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Single-atom spectroscopy of phosphorus dopants implanted into graphene. / Susi, Toma; Hardcastle, T.P.; Hofsäss, Hans; Mittelberger, Andreas; Pennycook, Timothy; Mangler, Clemens; Drummond-Brydson, R.; Scott, A.J.; Meyer, Jannik C.; Kotakoski, Jani.

In: 2D Materials, Vol. 4, No. 2, 021013, 28.02.2017.

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Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach. / Sander, Tobias (Corresponding author); Kresse, Georg.

In: Journal of Chemical Physics, Vol. 146, No. 6, 064110, 14.02.2017.

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NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. / de Wijs, G. A. (Corresponding author); Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

In: Journal of Chemical Physics, Vol. 146, No. 6, 064115, 14.02.2017.

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Selective photodissociation of tailored molecular tags as a tool for quantum optics. / Sezer, Ugur; Geyer, Philipp; Kriegleder, Moritz; Debiossac, Maxime; Shayeghi, Armin; Arndt, Markus; Felix, Lukas; Mayor, Marcel (Corresponding author).

In: Beilstein Journal of Nanotechnology, Vol. 8, 02.02.2017, p. 325-333.

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Condensation and Demixing in Solutions of DNA Nanostars and Their Mixtures. / Locatelli, Emanuele (Corresponding author); Handle, Philip H.; Likos, Christos N.; Sciortino, Francesco; Rovigatti, Lorenzo.

In: ACS Nano, Vol. 11, No. 2, 02.2017, p. 2094-2102.

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GW100 : A Plane Wave Perspective for Small Molecules. / Maggio, Emanuele; Liu, Peitao; van Setten, Michiel J.; Kresse, Georg (Corresponding author).

In: Journal of Chemical Theory and Computation, Vol. 13, No. 2, 02.2017, p. 635-648.

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Grain boundary-mediated nanopores in molybdenum disulfide grown by chemical vapor deposition. / Elibol, Kenan; Susi, Toma; O'Brien, Maria; Bayer, Bernhard C.; Pennycook, Timothy J.; McEvoy, Niall; Duesberg, Georg S.; Meyer, Jannik C.; Kotakoski, Jani.

In: Nanoscale, Vol. 9, No. 4, 28.01.2017, p. 1591-1598.

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Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies. / Kim, Bongjae; Liu, Peitao; Franchini, Cesare.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 95, No. 2, 024406, 06.01.2017.

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An optically detected magnetic resonance spectrometer with tunable laser excitation and wavelength resolved infrared detection. / Negyedi, M.; Palotas, J.; Gyure, B.; Dzsaber, S.; Kollarics, S.; Rohringer, P.; Pichler, T.; Simon, Ferenc.

In: Review of Scientific Instruments, Vol. 88, No. 1, 013902, 01.2017.

Publication: Contribution to journal › Review

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New avenues for matter-wave-enhanced spectroscopy. / Rodewald, Jonas; Haslinger, Philipp; Doerre, Nadine; Stickler, Benjamin A.; Shayeghi, Armin; Hornberger, Klaus; Arndt, Markus (Corresponding author).

In: Applied Physics B: lasers and optics, Vol. 123, No. 1, 3, 01.2017.

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Crystallization and flow in active patch systems. / Hasnain, Jaffar (Corresponding author); Menzl, Georg; Jungblut, Swetlana; Dellago, Christoph.

In: Soft Matter, Vol. 13, No. 5, 2017, p. 930-936.

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Controlled Isotope Arrangement in C-13 Enriched Carbon Nanotubes. / Koltai, J. (Corresponding author); Mezei, G.; Zolyomi, V.; Kurti, J.; Kuzmany, H.; Pichler, T.; Simon, F.

In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 120, No. 51, 29.12.2016, p. 29520-29524.

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Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. / Lahnsteiner, Jonathan; Kresse, Georg; Kumar, Abhinav; Sarma, D. D.; Franchini, Cesare; Bokdam, Menno.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 94, 214114, 28.12.2016.

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The behavior of a magnetic filament in flow under the influence of an external magnetic field. / Lüsebrink, Daniel; Cerdà, Joan J.; Sánchez, Pedro A.; Kantorovich, Sofia; Sintes, Tomás.

In: Journal of Chemical Physics, Vol. 145, No. 23, 234902, 21.12.2016.

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Effect of entropy on the nucleation of cavitation bubbles in water under tension. / Menzl, Georg (Corresponding author); Dellago, Christoph.

In: Journal of Chemical Physics, Vol. 145, No. 21, 211918, 21.12.2016.

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Defect engineering of single- and few-layer MoS2 by swift heavy ion irradiation. / Madauß, Lukas; Ochedowski, O.; Lebius, H.; Ban-d'Etat, B.; Naylor, C.; Johnson, A.; Kotakoski, Jani; Schleberger, Marika.

In: 2D Materials, Vol. 4, No. 1, 015034, 12.12.2016.

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How Is the Surface Tension of Various Liquids Distributed along the Interface Normal? / Sega, Marcello; Fabian, Balazs; Horvai, George; Jedlovszky, Pal (Corresponding author).

In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 120, No. 48, 08.12.2016, p. 27468-27477.

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High-yield fabrication and properties of 1.4 nm nanodiamonds with narrow size distribution. / Stehlik, Stepan (Corresponding author); Varga, Marian; Ledinsky, Martin; Miliaieva, Daria; Kozak, Halyna; Skakalova, Viera; Mangler, Clemens; Pennycook, Timothy J.; Meyer, Jannik C.; Kromka, Alexander; Rezek, Bohuslav.

In: Scientific Reports, Vol. 6, 38419, 02.12.2016.

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Semiconducting response in single-walled carbon nanotubes filled with cadmium chloride. / Kharlamova, Marianna V. (Corresponding author); Kramberger, Christian; Pichler, Thomas.

In: Physica Status Solidi. B: Basic Research, Vol. 253, No. 12, 01.12.2016, p. 2433-2439.

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Environmental control of electron-phonon coupling in barium doped graphene. / Verbitskiy, N. I.; Fedorov, A. V.; Tresca, C.; Profeta, G.; Petaccia, L.; Senkovskiy, B. V.; Usachov, D. Yu; Vyalikh, D. V.; Yashina, L. V.; Eliseev, A. A.; Pichler, T.; Grüneis, A. (Corresponding author).

In: 2D Materials, Vol. 3, No. 4, 045003, 12.2016.

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Vibrational Properties of a Two-Dimensional Silica Kagome Lattice. / Björkman, Torbjorn (Corresponding author); Skakalova, Viera; Kurasch, Simon; Kaiser, Ute; Meyer, Jannik C.; Smet, Jurgen H.; Krasheninnikov, Arkady V.

In: ACS Nano, Vol. 10, No. 12, 12.2016, p. 10929-10935.

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Extended friction elucidates the breakdown of fast water transport in graphene oxide membranes. / Montessori, A. (Corresponding author); Amadei, C. A.; Falcucci, G.; Sega, M.; Vecitis, C. D.; Succi, S.

In: Europhysics Letters, Vol. 116, No. 5, 54002, 12.2016.

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Molecular mechanism for cavitation in water under tension. / Menzl, Georg; Gonzalez, Miguel A.; Geiger, Philipp; Caupin, Frederic; Abascal, Jose L. F.; Valeriani, Chantal; Dellago, Christoph (Corresponding author).

In: Proceedings of the National Academy of Sciences of the United States of America (PNAS), Vol. 113, No. 48, 29.11.2016, p. 13582-13587.

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Polyyne electronic and vibrational properties under environmental interactions. / Wanko, Marius (Corresponding author); Cahangirov, Seymur; Shi, Lei; Rohringer, Philip; Lapin, Zachary J.; Novotny, Lukas; Ayala, Paola; Pichler, Thomas; Rubio, Angel.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 94, No. 19, 195422, 14.11.2016.

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Multiblob coarse-graining for mixtures of long polymers and soft colloids. / Locatelli, Emanuele (Corresponding author); Capone, Barbara; Likos, Christos N.

In: Journal of Chemical Physics, Vol. 145, No. 17, 174901, 07.11.2016.

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Progress in structure recovery from low dose exposures: Mixed molecular adsorption, exploitation of symmetry and reconstruction from the minimum signal level. / Kramberger, Christian (Corresponding author); Meyer, J. C.

In: Ultramicroscopy, Vol. 170, 11.2016, p. 60-68.

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Li, Ronghan (Author); Xu, Yuanfeng (Author); He, Jianggang (Author); Ullah, Sami (Author); Li, Jiangxiu (Author); Liu, Jun-Ming (Author); Li, Dianzhong (Author); Weng, Hongming (Author); Franchini, Cesare (Author); Chen, Xing-Qiu (Author). 2016. Weyl Ferroelectric Semimetal.

Publication: Electronic/multimedia output › Web publication

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Iron as a source of efficient Shockley-Read-Hall recombination in GaN. / Wickramaratne, Darshana (Corresponding author); Shen, Jimmy-Xuan; Dreyer, Cyrus E.; Engel, Manuel; Marsman, Martijn; Kresse, Georg; Marcinkevicius, Saulius; Alkauskas, Audrius; Van de Walle, Chris G.

In: Applied Physics Letters, Vol. 109, No. 16, 162107, 17.10.2016.

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Constrained random phase approximation and Cubic scaling GW. / Liu, Peitao; Kaltak, Merzuk; Klimes, Jiri; Kresse, Georg.

2016. Poster session presented at What about U? - Effects of Hubbard Interactions and Hund’s Coupling in Solids, Trieste, Italy.

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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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Isotope analysis in the transmission electron microscope. / Susi, Toma; Hofer, Christoph; Argentero, Giacomo; Leuthner, Gregor T.; Pennycook, Timothy J.; Mangler, Clemens; Meyer, Jannik C.; Kotakoski, Jani.

In: Nature Communications, Vol. 7, 13040, 10.10.2016.

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In Situ Observations of Phase Transitions in Metastable Nickel (Carbide)/Carbon Nanocomposites. / Bayer, Bernhard C. (Corresponding author); Bosworth, David A.; Michaelis, F. Benjamin; Blume, Raoul; Habler, Gerlinde; Abart, Rainer; Weatherup, Robert S.; Kidambi, Piran R.; Baumberg, Jeremy J.; Knop-Gericke, Axel; Schloegl, Robert; Baehtz, Carsten; Barber, Zoe H.; Meyer, Jannik C.; Hofmann, Stephan.

In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 120, No. 39, 06.10.2016, p. 22571-22584.

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