Publications 2018
Showing entries 1 - 20 out of 133
Karsai F, Humer M, Espen FL, Peter B, Kresse G. Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride. Physical Review B. 2018 Dec 26;98(23):235205. doi: 10.1103/PhysRevB.98.235205
Karsai F, Engel M, Kresse G, Flage-Larsen E. Electron-phonon coupling in semiconductors within the GW approximation. New Journal of Physics. 2018 Dec 14;20(12):123008. doi: 10.1088/1367-2630/aaf53f
Schätti J, Rieser P, Sezer U, Richter G, Geyer P, Rondina GG et al. Pushing the mass limit for intact launch and photoionization of large neutral biopolymers. Communications Chemistry. 2018 Dec 10;1:93. doi: 10.1038/s42004-018-0095-y
Shi L, Wei J, Yanagi K, Saito T, Cao K, Kaiser U et al. Templated direct growth of ultra-thin double-walled carbon nanotubes. Nanoscale. 2018 Dec 7;10(45):21254-21261. Epub 2018 Nov 5. doi: 10.1039/C8NR06925E
Cheng B, Dellago C, Ceriotti M. Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics. Physical Chemistry Chemical Physics. 2018 Dec 7;20(45):28732-28740. doi: 10.1039/c8cp04561e
Stickler BA, Papendell B, Kuhn S, Schrinski B, Millen J, Arndt M et al. Probing macroscopic quantum superpositions with nanorotors. New Journal of Physics. 2018 Dec 5;20(12):122001. doi: 10.1088/1367-2630/aaece4
Ludacka U, Monazam MRA, Rentenberger C, Friedrich M, Stefanelli U, Meyer JC et al. In situ control of graphene ripples and strain in the electron microscope. npj 2D Materials and Applications. 2018 Dec 1;2(1):25. doi: 10.1038/s41699-018-0069-z
Novak E, Pyanzina E, Rozhkov D, Ronti M, Cerdà JJ, Sintes T et al. Suspensions of supracolloidal magnetic polymers: self-assembly properties from computer simulations. Journal of Molecular Liquids. 2018 Dec 1;271:631-638. Epub 2018 Sept 1. doi: 10.1016/j.molliq.2018.08.145
Kharlamova MV, Kramberger C, Domanov O, Mittelberger A, Saito T, Yanagi K et al. Comparison of Doping Levels of Single-Walled Carbon Nanotubes Synthesized by Arc-Discharge and Chemical Vapor Deposition Methods by Encapsulated Silver Chloride. Physica Status Solidi (B) Basic Research. 2018 Dec;255(12):1800178. Epub 2018 Aug 6. doi: 10.1002/pssb.201800178
Kamalov M, Capel PD, Rentenberger C, Müllner A, Peterlik H, Becker CFW. Silaffin-Inspired Peptide Assemblies Template Silica Particles with Variable Morphologies. Chemnanomat. 2018 Dec;4(12):1209-1213. doi: 10.1002/cnma.201800340
Menger MFSJ, Plasser F, Mennucci B, Gonzalez L. Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme. Journal of Chemical Theory and Computation. 2018 Dec;14(12):6139-6148. doi: 10.1021/acs.jctc.8b00763
Moreno-Lopez JC, Ruano G, Ferron J, Ayala P, Passeggi MCG. Thermally Annealed Sub-Monolayers of AlF3 on Cu(100): An STM and XPS Study. Physica Status Solidi. B: Basic Research. 2018 Dec;255(12):1800389. doi: 10.1002/pssb.201800389
Reinoso C, Shi L, Domanov O, Rohringer P, Pichler T, Ayala P. Very high boron-doping on single-walled carbon nanotubes from a solid precursor. Carbon. 2018 Dec;140:259-264. Epub 2018 Aug 17. doi: 10.1016/j.carbon.2018.08.031
Schüler M, Peil OE, Kraberger GJ, Pordzik R, Marsman M, Kresse G et al. Charge self-consistent many-body corrections using optimized projected localized orbitals. Journal of Physics: Condensed Matter. 2018 Nov 28;30(47):475901. doi: 10.1088/1361-648X/aae80a
Tromayer M, Gruber P, Rosspeintner A, Ajami A, Husinsky W, Plasser F et al. Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines. Scientific Reports. 2018 Nov 22;8(1):17273. doi: 10.1038/s41598-018-35301-x
Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V. Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature Communications. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4
Cardelli C, Tubiana L, Bianco V, Nerattini F, Dellago C, Coluzza I. Heteropolymer Design and Folding of Arbitrary Topologies Reveals an Unexpected Role of Alphabet Size on the Knot Population. Macromolecules. 2018 Nov 13;51(21):8346-8356. doi: 10.1021/acs.macromol.8b01359
Dorner F, Sukurma Z, Dellago C, Kresse G. Melting Si: Beyond Density Functional Theory. Physical Review Letters. 2018 Nov 6;121(19):195701. doi: 10.1103/PhysRevLett.121.195701
Singer G, Siedlaczek P, Sinn G, Rennhofer H, Micusik M, Omastova M et al. Acid Free Oxidation and Simple Dispersion Method of MWCNT for High-Performance CFRP. Nanomaterials. 2018 Nov;8(11):912. doi: 10.3390/nano8110912
De Vetta M, Baig O, Steen D, Nogueira Perez JJ, Gonzalez L. Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States. Molecules. 2018 Nov;23(11):2932. doi: 10.3390/molecules23112932