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.
 



779 entries found
with the tags:
  • Sangpheak Waratchada, Khuntawee Wasinee, Wolschann Peter, Pongsawasdi Piamsook, Rungrotmongkol Thanyada
    Enhanced stability of a naringenin/2,6-dimethyl beta-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING 50, 10 (2014)
  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
    JOURNAL OF CHEMICAL PHYSICS 140, 204302 (2014)
  • Poier Peter, Likos Christos N., Matthews Richard
    Influence of Rigidity and Knot Complexity on the Knotting of Confined Polymers
    MACROMOLECULES 47, 3394 (2014)
  • Osintsev D., Sverdlov V., Selberherr S.
    Acoustic phonon and surface roughness spin relaxation mechanisms in strained ultra-scaled silicon films
    FUNCTIONAL NANOMATERIALS AND DEVICES VII 854, 29 (2014)
  • Geiger Philipp, Dellago Christoph, Macher Markus, Franchini Cesare, Kresse Georg, Bernard Juergen, Stern Josef N., Loerting Thomas
    Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations
    JOURNAL OF PHYSICAL CHEMISTRY C 118, 10989 (2014)
  • Exl Lukas, Abert Claas, Mauser Norbert J., Schrefl Thomas, Stimming Hans Peter, Suess Dieter
    FFT-based Kronecker product approximation to micromagnetic long-range interactions
    MATHEMATICAL MODELS & METHODS IN APPLIED SCIENCES 24, 1877 (2014)
  • Choi J. I. J., Mayr-Schmoelzer W., Mittendorfer F., Redinger J., Diebold U., Schmid M.
    The growth of ultra-thin zirconia films on Pd3Zr(0001)
    JOURNAL OF PHYSICS-CONDENSED MATTER 26, 225003 (2014)
  • Kotakoski J., Eder F. R., Meyer J. C.
    Atomic structure and energetics of large vacancies in graphene
    PHYSICAL REVIEW B 89, 201406 (2014)
  • Alaghaz Abdel-Nasser M. A., Ammar Reda A. A., Koehler Gottfried, Wolschann Karl Peter, El-Gogary Tarek M.
    Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 128, 724 (2014)
  • Taranto C., Andergassen S., Bauer J., Held K., Katanin A., Metzner W., Rohringer G., Toschi A.
    From Infinite to Two Dimensions through the Functional Renormalization Group
    PHYSICAL REVIEW LETTERS 112, 196402 (2014)
  • Aeschbacher Simon, Buerger Reinhard
    The Effect of Linkage on Establishment and Survival of Locally Beneficial Mutations
    GENETICS 197, 317 (2014)
  • Jenke T., Cronenberg G., Burgdoerfer J., Chizhova L. A., Geltenbort P., Ivanov A. N., Lauer T., Lins T., Rotter S., Saul H., Schmidt U., Abele H.
    Gravity Resonance Spectroscopy Constrains Dark Energy and Dark Matter Scenarios
    PHYSICAL REVIEW LETTERS 112, 151105 (2014)
  • Exl Lukas, Bance Simon, Reichel Franz, Schrefl Thomas, Stimming Hans Peter, Mauser Norbert J.
    LaBonte's method revisited: An effective steepest descent method for micromagnetic energy minimization
    JOURNAL OF APPLIED PHYSICS 115, 17D118 (2014)
  • Atzberger Clement, Klisch Anja, Mattiuzzi Matteo, Vuolo Francesco
    Phenological Metrics Derived over the European Continent from NDVI3g Data and MODIS Time Series
    REMOTE SENSING 6, 257 (2014)
  • Stadtmueller Benjamin, Lueftner Daniel, Willenbockel Martin, Reinisch Eva M., Sueyoshi Tomoki, Koller Georg, Soubatch Serguei, Ramsey Michael G., Puschnig Peter, Tautz F. Stefan, Kumpf Christian
    Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces
    NATURE COMMUNICATIONS 5, 3685 (2014)
  • Rettenwander Daniel, Blaha Peter, Laskowski Robert, Schwarz Karlheinz, Bottke Patrick, Wilkening Martin, Geiger Charles A., Amthauer Georg
    DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3xAlx3+La3Zr2O12 Garnet
    CHEMISTRY OF MATERIALS 26, 2617 (2014)
  • Pena A., Girschik A., Libisch F., Rotter S., Chabanov A. A.
    The single-channel regime of transport through random media
    NATURE COMMUNICATIONS 5, 3488 (2014)
  • Eckhardt C., Hummer K., Kresse G.
    Indirect-to-direct gap transition in strained and unstrained SnxGe1-x alloys
    PHYSICAL REVIEW B 89, 165201 (2014)
  • Fabien Tran, Karsai Ferenc, Blaha Peter
    Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
    PHYSICAL REVIEW B 89, 155106 (2014)
  • Solc Roland, Gerzabek Martin H., Lischka Hans, Tunega Daniel
    Radical sites in humic acids: A theoretical study on protocatechuic and gallic acids
    COMPUTATIONAL AND THEORETICAL CHEMISTRY 1032, 42 (2014)
  • Lemmerer B., Utz D., Hanslmeier A., Veronig A., Thonhofer S., Grimm-Strele H., Kariyappa R.
    Two-dimensional segmentation of small convective patterns in radiation hydrodynamics simulations
    ASTRONOMY & ASTROPHYSICS 563, A107 (2014)
  • Hansmann P., Parragh N., Toschi A., Sangiovanni G., Held K.
    Importance of d-p Coulomb interaction for high T-C cuprates and other oxides
    NEW JOURNAL OF PHYSICS 16, 033009 (2014)
  • Likos C. N.
    Colloidal interactions: From effective potentials to structure
    RIVISTA DEL NUOVO CIMENTO 37, 125 (2014)
  • Karsai Ferenc, Tiwald Paul, Laskowski Robert, Tran Fabien, Koller David, Graefe Stefanie, Burgdoerfer Joachim, Wirtz Ludger, Blaha Peter
    F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
    PHYSICAL REVIEW B 89, 125429 (2014)
  • Krimer Dmitry O., Liertzer Matthias, Rotter Stefan, Tuereci Hakan E.
    Route from spontaneous decay to complex multimode dynamics in cavity QED
    PHYSICAL REVIEW A 89, 033820 (2014)
  • Wang Zhiming, Zhong Zhicheng, Hao Xianfeng, Gerhold Stefan, Stoeger Bernhard, Schmid Michael, Sanchez-Barriga Jaime, Varykhalov Andrei, Franchini Cesare, Held Karsten, Diebold Ulrike
    Anisotropic two-dimensional electron gas at SrTiO3(110)
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 111, 3933 (2014)
  • Grueneis Andreas, Kresse Georg, Hinuma Yoyo, Oba Fumiyasu
    Ionization Potentials of Solids: The Importance of Vertex Corrections
    PHYSICAL REVIEW LETTERS 112, 096401 (2014)
  • Kastlunger Georg, Stadler Robert
    Density functional theory based calculations of the transfer integral in a redox-active single-molecule junction
    PHYSICAL REVIEW B 89, 115412 (2014)
  • Cordin M., Lechner B. A. J., Duerrbeck S., Menzel A., Bertel E., Redinger J., Franchini C.
    Experimental observation of defect pair separation triggering phase transitions
    SCIENTIFIC REPORTS 4, 4110 (2014)
  • Reinisch E. M., Ules T., Puschnig P., Berkebile S., Ostler M., Seyller T., Ramsey M. G., Koller G.
    Development and character of gap states on alkali doping of molecular films
    NEW JOURNAL OF PHYSICS 16, 23011 (2014)

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