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Publications obtained by using VSC
Here are the scientific Publications of the various Projects on the VSC, while a collection of interesting articles for the general audience can be found in the main menu at Presscorner.
108 entries found
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Muller Danny, Knoll Christian, Seifried Marco, Welch Jan M, Giester Gerald, Reissner Michael, Weinberger Peter
Halogenated Alkyltetrazoles for the Rational Design of Fe
Chemistry (Weinheim an der Bergstrasse, Germany) None, (2017) -
Obersteiner Veronika, Huhs Georg, Papior Nick R, Zojer Egbert
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters.
Nano letters None, (2017) -
Cooper Paige E, McClenaghan Conor, Chen Xingyu, Stary-Weinzinger Anna, Nichols Colin G
Conserved functional consequences of disease-associated mutations in the slide-helix of Kir6.1 and Kir6.2 subunits of the ATP-sensitive potassium channel.
The Journal of biological chemistry None, (2017) -
Gardner Alison, Wu Wei, Thomson Steven, Zangerl-Plessl Eva-Maria, Stary-Weinzinger Anna, Sanguinetti Michael
Molecular basis of altered hERG1 channel gating induced by ginsenoside Rg3.
Molecular pharmacology None, (2017) -
Mirzayev Rasim, Mustonen Kimmo, Monazam Mohammad R A, Mittelberger Andreas, Pennycook Timothy J, Mangler Clemens, Susi Toma, Kotakoski Jani, Meyer Jannik C
Buckyball sandwiches.
Science advances 3, e1700176 (2017) -
Das Anita, Muller Thomas, Plasser Felix, Krisiloff David B, Carter Emily A, Lischka Hans
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.
Journal of chemical theory and computation None, (2017) -
Georgieva Ivelina, Aquino Adelia J A, Trendafilova Natasha, Lischka Hans
High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution.
Photochemistry and photobiology None, (2017) -
Bernsteiner Harald, Brundl Michael, Stary-Weinzinger Anna
Dynamics of the EAG1 K
Biochemical and biophysical research communications 484, 107 (2017) -
Shabbir H., Hartmann M. A.
Influence of reversible cross-link coordination on the mechanical behavior of a linear polymer chain
NEW JOURNAL OF PHYSICS 19, 093024 (2017) -
Zamborlini Giovanni, Lueftner Daniel, Feng Zhijing, Kollmann Bernd, Puschnig Peter, Dri Carlo, Panighel Mirko, Di Santo Giovanni, Goldoni Andrea, Comelli Giovanni, Jugovac Matteo, Feyer Vitaliy, Schneider Claus Michael
Multi-orbital charge transfer at highly oriented organic/metal interfaces (vol 8, 335, 2017)
NATURE COMMUNICATIONS 8, 14 (2017) -
Dumitraschkewitz Phillip, Clemens Helmut, Mayer Svea, Holec David
Impact of Alloying on Stacking Fault Energies in gamma-TiAl
APPLIED SCIENCES-BASEL 7, 1193 (2017) -
Simonka Vito, Hossinger Andreas, Weinbub Josef, Selberherr Siegfried
ReaxFF Reactive Molecular Dynamics Study of Orientation Dependence of Initial Silicon Carbide Oxidation
JOURNAL OF PHYSICAL CHEMISTRY A 121, 8791 (2017) -
Perthold Jan Walther, Oostenbrink Chris
Simulation of Reversible Protein-Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance Restraints
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 5697 (2017) -
Hofmann O. T., Glowatzki H., Buerker C., Rangger G. M., Broeker B., Niederhausen J., Hosokai T., Salzmann I., Blum R. -P., Rieger R., Vollmer A., Rajput P., Gerlach A., Muellen K., Schreiber F., Zojer E., Koch N., Duhm S.
Orientation-Dependent Work-Function Modification Using Substituted Pyrene-Based Acceptors
JOURNAL OF PHYSICAL CHEMISTRY C 121, 24657 (2017) -
Donsa Stefan, Hofstaetter Harald, Koch Othmar, Burgdoerfer Joachim, Brezinova Iva
Long-time expansion of a Bose-Einstein condensate: Observability of Anderson localization
PHYSICAL REVIEW A 96, 043630 (2017) -
Vollath Dieter, Holec David, Fischer Franz Dieter
Au-55, a stable glassy cluster: results of ab initio calculations
BEILSTEIN JOURNAL OF NANOTECHNOLOGY 8, 2221 (2017) -
Baby Anu, Gruenewald Marco, Zwick Christian, Otto Felix, Forker Roman, van Straaten Gerben, Franke Markus, Stadtmueller Benjamin, Kumpf Christian, Brivio Gian Paolo, Fratesi Guido, Fritz Torsten, Zojer Egbert
Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface
ACS NANO 11, 10495 (2017) -
Hariki Atsushi, Hausoel Andreas, Sangiovanni Giorgio, Kunes Jan
DFT plus DMFT study on soft moment magnetism and covalent bonding in SrRu2O6
PHYSICAL REVIEW B 96, 155135 (2017) -
Leitner (Babinsky) K., Felfer P. J., Holec D., Cairney J., Knabl W., Lorich A., Clemens H., Primig S.
On grain boundary segregation in molybdenum materials
MATERIALS & DESIGN 135, 204 (2017) -
Whalen J. D., Camargo F., Ding R., Killian T. C., Dunning F. B., Perez-Rios J., Yoshida S., Burgdoerfer J.
Lifetimes of ultralong-range strontium Rydberg molecules in a dense Bose-Einstein condensate
PHYSICAL REVIEW A 96, 042702 (2017) -
Rehak Petr, Cerny Miroslav, Holec David
Interface-induced electronic structure toughening of nitride superlattices
SURFACE & COATINGS TECHNOLOGY 325, 410 (2017) -
Torres-Dias Abraao C., Cerqueira Tiago F. T., Cui Wenwen, Marques Miguel A. L., Botti Silvana, Machon Denis, Hartmann Markus A., Sun Yiwei, Dunstan David J., San-Miguel Alfonso
From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
CARBON 123, 145 (2017) -
Powell Andrew D., Dattani Nikesh S., Spada Rene F. K., Machado Francisco B. C., Lischka Hans, Dawes Richard
Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI
JOURNAL OF CHEMICAL PHYSICS 147, 094306 (2017) -
Lueftner Daniel, Weiss Simon, Yang Xiaosheng, Hurdax Philipp, Feyer Vitaliy, Gottwald Alexander, Koller Georg, Soubatch Serguei, Puschnig Peter, Ramsey Michael G., Tautz F. Stefan
Understanding the photoemission distribution of strongly interacting two-dimensional overlayers
PHYSICAL REVIEW B 96, 125402 (2017) -
Marcon Marco, Vorel Jan, Nincevic Kresimir, Wan-Wendner Roman
Modeling Adhesive Anchors in a Discrete Element Framework
MATERIALS 10, 917 (2017) -
Rab Ch., Elbakyan V., Vorobyov E., Guedel M., Dionatos O., Audard M., Kamp I., Thi W. -F., Woitke P., Postel A.
The chemistry of episodic accretion in embedded objects 2D radiation thermo-chemical models of the post-burst phase
ASTRONOMY & ASTROPHYSICS 604, A15 (2017) -
Zamborlini Giovanni, Lueftner Daniel, Feng Zhijing, Kollmann Bernd, Puschnig Peter, Dri Carlo, Panighel Mirko, Di Santo Giovanni, Goldoni Andrea, Comelli Giovanni, Jugovac Matteo, Feyer Vitaliy, Schneidery Claus Michael
Multi-orbital charge transfer at highly oriented organic/metal interfaces
NATURE COMMUNICATIONS 8, 335 (2017) -
Erker Simon, Rinke Patrick, Moll Nikolaj, Hofmann Oliver T.
Doping dependence of the surface phase stability of polar O-terminated (000(1)over-bar) ZnO
NEW JOURNAL OF PHYSICS 19, 083012 (2017) -
Scardamaglia Mattia, Susi Toma, Struzzi Claudia, Snyders Rony, Di Santo Giovanni, Petaccia Luca, Bittencourt Carla
Spectroscopic observation of oxygen dissociation on nitrogen-doped graphene
SCIENTIFIC REPORTS 7, 7960 (2017) -
Bedoya-Martinez Natalia, Schrode Benedikt, Jones Andrew O. F., Salzillo Tommaso, Ruzie Christian, Demitri Nicola, Geerts Yves H., Venuti Elisabetta, Della Valle Raffaele Guido, Zojer Egbert, Resel Roland
DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 3690 (2017)
10.1002/chem.201704656
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