Sort by: Date | Author | Title

105 Results

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites. / Stroppa, Alessandro (Corresponding author); Di Sante, Domenico; Barone, Paolo; Bokdam, Menno; Kresse, Georg; Franchini, Cesare; Whangbo, Myung-Hwan; Picozzi, Silvia.

In: Nature Communications, Vol. 5, 5900, 23.12.2014.

Publication: Contribution to journal › Article

more...

Physical constraints for the Stoneham model for light-dependent magnetoreception. / Espigulé-Pons, Jofre (Corresponding author); Goetz, Christoph; Vaziri, Alipasha; Arndt, Markus.

In: arXiv, 23.12.2014.

Publication: Contribution to journal › Article

more...

Photofragmentation beam splitters for matter-wave interferometry. / Dörre, Nadine; Rodewald, Jonas; Geyer, Philipp; von Issendorff, Bernd; Haslinger, Philipp; Arndt, Markus.

In: Physical Review Letters, Vol. 113, No. 23, 233001, 01.12.2014.

Publication: Contribution to journal › Article

more...

Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models. / Kiss, Peter T.; Sega, Marcello (Corresponding author); Baranyai, Andras.

In: Journal of Chemical Theory and Computation, Vol. 10, No. 12, 12.2014, p. 5513-5519.

Publication: Contribution to journal › Article

more...

Nondispersive Raman lines in the D-band region for ferrocene functionalized carbon nanotubes. / Kuzmany, H. (Corresponding author); Shi, L.; Pichler, T.; Kramberger, Christian; Chernov, A.; Liu, X.

In: Physica Status Solidi. B: Basic Research, Vol. 251, No. 12, 12.2014, p. 2457-2460.

Publication: Contribution to journal › Article

more...

In situ Raman spectroscopy studies on time-dependent inner tube growth in ferrocene-filled large diameter single-walled carbon nanotubes. / Kharlamova, Marianna V. (Corresponding author); Kramberger, Christian; Saito, Takeshi; Shiozawa, Hidetsugu; Pichler, Thomas.

In: Physica Status Solidi. B: Basic Research, Vol. 251, No. 12, 12.2014, p. 2394-2400.

Publication: Contribution to journal › Article

more...

Raman spectroscopy of graphite intercalation compounds : Charge transfer, strain, and electron-phonon coupling in graphene layers. / Chacon-Torres, Julio C. (Corresponding author); Wirtz, Ludger; Pichler, Thomas.

In: Physica Status Solidi. B: Basic Research, Vol. 251, No. 12, 12.2014, p. 2337-2355.

Publication: Contribution to journal › Article

more...

Detecting vapour bubbles in simulations of metastable water. / Gonzalez, Miguel A.; Menzl, Georg; Aragones, Juan L.; Geiger, Philipp; Caupin, Frederic; Abascal, Jose L. F.; Dellago, Christoph (Corresponding author); Valeriani, Chantal.

In: Journal of Chemical Physics, Vol. 141, No. 18, 18C511, 14.11.2014.

Publication: Contribution to journal › Article

more...

Synthesis of Highly Fluoroalkyl-Functionalized Oligoporphyrin Systems. / Felix, Lukas; Sezer, Ugur; Arndt, Markus; Mayor, Marcel (Corresponding author).

In: European Journal of Organic Chemistry, Vol. 2014, No. 31, 11.2014, p. 6884-6895.

Publication: Contribution to journal › Article

more...

Testing macroscopic realism through high-mass interferometry. / Emary, Clive (Corresponding author); Cotter, J. P.; Arndt, Markus.

In: Physical Review A: Atomic, Molecular and Optical Physics, Vol. 90, No. 4, 042114, 21.10.2014.

Publication: Contribution to journal › Article

more...

Nitrogen controlled iron catalyst phase during carbon nanotube growth. / Bayer, Bernhard C. (Corresponding author); Baehtz, Carsten; Kidambi, Piran R.; Weatherup, Robert S.; Mangler, Clemens; Kotakoski, Jani; Goddard, Caroline J. L.; Caneva, Sabina; Cabrero-Vilatela, Andrea; Meyer, Jannik C.; Hofmann, Stephan.

In: Applied Physics Letters, Vol. 105, No. 14, 143111, 06.10.2014.

Publication: Contribution to journal › Article

more...

Band alignment of semiconductors from density-functional theory and many-body perturbation theory. / Hinuma, Yoyo; Grüneis, Andreas; Kresse, Georg; Oba, Fumiyasu.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 90, No. 15, 155405, 03.10.2014.

Publication: Contribution to journal › Article

more...

Folding mechanism of a polymer chain with short-range attractions. / Leitold, Christian; Dellago, Christoph.

In: Journal of Chemical Physics, Vol. 141, No. 13, 134901, 01.10.2014.

Publication: Contribution to journal › Article

more...

Silicon-Carbon Bond Inversions Driven by 60-keV Electrons in Graphene. / Susi, Toma (Corresponding author); Kotakoski, Jani; Kepaptsoglou, Demie; Mangler, Clemens; Lovejoy, Tracy C.; Krivanek, Ondrej L.; Zan, Recep; Bangert, Ursel; Ayala, Paola; Meyer, Jannik C.; Ramasse, Quentin.

In: Physical Review Letters, Vol. 113, No. 11, 115501, 11.09.2014.

Publication: Contribution to journal › Article

more...

Small and Large Polarons in TiO2 Rutile and anatase. / Setvin, Martin; Franchini, Cesare; Hao, Xianfeng; Daniel, B.; Schmid, Michael A.; Kresse, Georg; Diebold, Ulrike.

2014.

Publication: Working paper

more...

Structural and magnetic properties of supramolecular magnetic filaments. / Sánchez, Pedro A.; Cerdà, Juan J.; Sintes, Tomas M.; Kantorovich, Sofia; Ivanov, Alexey O.

2014. Poster session presented at CECAM Workshop, "Physics of colloidal particles with heterogeneously patterned surfaces", Vienna, Austria.

Publication: Contribution to conference › Poster

more...

Stabilizing Single Ni Adatoms on a Two-Dimensional Porous Titania Overlayer at the SrTiO3(110) Surface. / Wang, Zhiming (Corresponding author); Hao, Xianfeng; Gerhold, Stefan; Mares, Petr; Wagner, Margareta; Bliem, Roland; Schulte, Karina; Schmid, Michael; Franchini, Cesare; Diebold, Ulrike (Corresponding author).

In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 118, No. 34, 28.08.2014, p. 19904-19909.

Publication: Contribution to journal › Article

more...

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si. / Kaltak, Merzuk; Klimes, Jiri; Kresse, Georg (Corresponding author).

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 90, No. 5, 054115, 25.08.2014.

Publication: Contribution to journal › Article

more...

Predictive GW calculations using plane waves and pseudopotentials. / Klimes, Jiri (Corresponding author); Kaltak, Merzuk; Kresse, Georg.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 90, No. 7, 075125, 14.08.2014.

Publication: Contribution to journal › Article

more...

Charge Transport in Polycrystalline Graphene: Challenges and Opportunities. / Cummings, Aron W.; Duong, Dinh Loc; Nguyen, Van Luan; Tuan, Dinh Van; Kotakoski, Jani; Barrios Vargas, Jose Eduardo; Lee, Young Hee (Corresponding author); Roche, Stephan.

In: Advanced Materials, Vol. 26, No. 30, 13.08.2014, p. 5079-5094.

Publication: Contribution to journal › Article

more...

Towards the zeolite genome : Understanding the chemical activity of Cu-SSZ-13 in deNO(x)-SCR. / Goeltl, Florian (Corresponding author); Bulo, Rosa E.; Meunier, Frederic; Albela, Belen; Bonneviot, Laurent; Tuel, Alain; Hummer, Kerstin; Kresse, Georg; Hafner, Juergen; Hermans, Ive; Sautet, Philippe.

In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 248, 316-CATL, 10.08.2014.

Publication: Contribution to journal › Meeting abstract/Conference paper

more...

Carbon nanotube – NOx interphase: Physisorption vs. Desorption Induced by X-ray Radiation. / Ayala, Paola.

2014. Poster session presented at 5th IUPAP International Conference on Women in Physics, Waterloo, Canada.

Publication: Contribution to conference › Poster

more...

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water. / Sega, Marcello (Corresponding author); Horvai, George; Jedlovszky, Pal.

In: Journal of Chemical Physics, Vol. 141, No. 5, 054707, 07.08.2014.

Publication: Contribution to journal › Article

more...

National Survey on Women in Physics in Austria. / Ayala, Paola.

2014. Poster session presented at 5th IUPAP International Conference on Women in Physics, Waterloo, Canada.

Publication: Contribution to conference › Poster

more...

Direct View at Excess Electrons in TiO2 Rutile and Anatase. / Setvin, Martin (Corresponding author); Franchini, Cesare; Hao, Xianfeng; Schmid, Michael; Janotti, Anderson; Kaltak, Merzuk; Van de Walle, Chris G.; Kresse, Georg; Diebold, Ulrike.

In: Physical Review Letters, Vol. 113, 01.08.2014, p. 086402.

Publication: Contribution to journal › Article

more...

Purification, separation and extraction of inner tubes from double-walled carbon nanotubes by tailoring density gradient ultracentrifugation using optical probes. / Rohringer, Philip; Shi, Lei; Liu, Xianjie; Yanagi, Kazuhiro; Pichler, Thomas.

In: Carbon, Vol. 74, 08.2014, p. 282-290.

Publication: Contribution to journal › Article

more...

Homogeneous cavitation in water at negative pressure. / Menzl, Georg; Dellago, Christoph; Geiger, Philipp.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Folding mechanism of a polymer chain with short-range attractions. / Leitold, Christian; Dellago, Christoph.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Vacancy clusters at domain boundaries and band bending at the SrTiO3(110) surface. / Wang, Zhiming (Corresponding author); Hao, Xianfeng; Gerhold, Stefan; Schmid, Michael; Franchini, Cesare; Diebold, Ulrike.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 90, No. 3, 035436, 23.07.2014.

Publication: Contribution to journal › Article

more...

Dipolar hard spheres at low temperature: a new look at an old problem. / Kantorovich, Sofia; Rovigatti, Lorenzo; Tavares, Jose Maria; Ivanov, Alexey O.; Sciortino, Francesco.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Pressure calculation for bidisperse magnetic fluids. / Minina, Elena; Novak, Ekaterina; Pyanzina, Elena; Kantorovich, Sofia.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Theoretical model to describe the structure factors of self-assembling anisometric particles. / Pyanzina, Elena; Kantorovich, Sofia; De Michele, Cristiano; Sciortino, Francesco.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

The study of diffusion behavior in magnetic fluids. / Muratova, A.; Ivanov, Alexey O.; Kantorovich, Sofia.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Effect of bending stiffness and confinement on a polymer chain under tension. / Poier, Peter; Likos, Christos; Matthews, Richard James.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Magnetoresponsive supramolecular brushes. / Sánchez, Pedro A.; Cerdà, Juan J.; Sintes, Tomas M.; Kantorovich, Sofia.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Crystallization on pre-structured seeds. / Jungblut, Swetlana; Dellago, Christoph.

2014. Poster session presented at 9th Liquid Matter Conference, Liquids 2014, Lisbon, Portugal.

Publication: Contribution to conference › Poster

more...

Ground state structures of colloidal magnetic cubes. / Donaldson, Joe; Kantorovich, Sofia.

2014. Poster session presented at EMLG-JMLG annual meeting 2014, Rome, Italy.

Publication: Contribution to conference › Poster

more...

Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems (vol 3, 3482). / Björkman, Torbjörn (Corresponding author); Kurasch, Simon; Lehtinen, Ossi; Kotakoski, Jani; Yazyev, Oleg V.; Srivastava, Anchal; Skakalova, Viera; Smet, Jürgen H.; Kaiser, Ute; Krasheninnikov, Arkady V.

In: Scientific Reports, Vol. 4, 5523, 08.07.2014.

Publication: Contribution to journal › Correction

more...

Erratum: Screened hybrid functional applied to 3d0--> 3d8 transition-metal perovskites LaMO3 (M=Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties [Phys. Rev. B 86, 235117 (2012)]. / He, Jiangang; Franchini, Cesare.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 90, No. 3, 039907, 01.07.2014.

Publication: Contribution to journal › Correction

more...

Cluster Glasses of Semiflexible Ring Polymers. / Zakaria Slimani, Mohammed; Bacova, Petra; Bernabei, Marco; Narros, Arturo; Likos, Christos N.; Moreno, Angel J.

In: ACS Macro Letters, Vol. 3, No. 7, 07.2014, p. 611-616.

Publication: Contribution to journal › Article

more...

Tunable Assembly of Heterogeneously Charged Colloids (vol 14, pg 3412, 2014). / Bianchi, Emanuela; Likos, Christos N.; Kahl, Gerhard.

In: Nano Letters: a journal dedicated to nanoscience and nanotechnology, Vol. 14, No. 7, 07.2014, p. 4196-4196.

Publication: Contribution to journal › Correction

more...

Hybrid functionals applied to perovskites. / Franchini, Cesare (Corresponding author).

In: Journal of Physics: Condensed Matter, Vol. 26, No. 25, 253202, 25.06.2014.

Publication: Contribution to journal › Review

more...

Absolute Absorption Cross Sections from Photon Recoil in a Matter-Wave Interferometer. / Eibenberger, Sandra (Corresponding author); Cheng, Xiaxi; Cotter, J. P.; Arndt, Markus.

In: Physical Review Letters, Vol. 112, No. 25, 250402, 25.06.2014.

Publication: Contribution to journal › Article

more...

Hidden Scale Invariance in Metallic Elements. / Hummel, Felix; Kresse, Georg; Dyre, Jeppe C.; Pedersen, Ulf R.

2014. Poster session presented at 12th Workshop on Viscous Liquids and the Glass Transitions, Holbæk, Denmark.

Publication: Contribution to conference › Poster

more...

Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions. / Sega, M. (Corresponding author); Kantorovich, S. S.; Holm, C.; Arnold, A.

In: Journal of Chemical Physics, Vol. 140, No. 21, 211101, 07.06.2014.

Publication: Contribution to journal › Article

more...

Tunable Assembly of Heterogeneously Charged Colloids. / Bianchi, Emanuela (Corresponding author); Likos, Christos N.; Kahl, Gerhard.

In: Nano Letters: a journal dedicated to nanoscience and nanotechnology, Vol. 14, No. 6, 06.2014, p. 3412-3418.

Publication: Contribution to journal › Article

more...

Low Scaling Algorithms for the Random Phase Approximation : Imaginary Time and Laplace Transformations. / Kaltak, Merzuk (Corresponding author); Klimes, Jiri; Kresse, Georg.

In: Journal of Chemical Theory and Computation, Vol. 10, No. 6, 06.2014, p. 2498-2507.

Publication: Contribution to journal › Article

more...

Electronic transport in composites of graphite oxide with carbon nanotubes. / Skakalova, Viera (Corresponding author); Vretenar, Viliam; Kopera, Lubomir; Kotrusz, Peter; Mangler, Clemens; Mesko, Marcel; Meyer, Jannik C.; Hulman, Martin.

In: Carbon, Vol. 72, 06.2014, p. 224-232.

Publication: Contribution to journal › Article

more...

On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization. / Schroeder, Christian (Corresponding author); Sega, Marcello; Schmollngruber, Michael; Gailberger, Elias; Braun, Daniel; Steinhauser, Othmar.

In: Journal of Chemical Physics, Vol. 140, No. 20, 204505, 28.05.2014.

Publication: Contribution to journal › Article

more...

Influence of Rigidity and Knot Complexity on the Knotting of Confined Polymers. / Poier, Peter (Corresponding author); Likos, Christos N.; Matthews, Richard.

In: Macromolecules, Vol. 47, No. 10, 27.05.2014, p. 3394-3400.

Publication: Contribution to journal › Article

more...