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94 ta ish

Ish: Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

  2. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Maqola199664 iqtibos
    ABI

  3. A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

    Stefan Grimme, Jens Antony, Stephan Ehrlich +1

    Maqola201057 iqtibos
    ABI

  4. Self-Consistent Equations Including Exchange and Correlation Effects

    W. Kohn, L. J. Sham

    Maqola196544 iqtibos
    ABI

  5. Projector augmented-wave method

    Peter E. Blöchl

    Maqola199442 iqtibos
    ABI

  6. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

    Stefan Grimme

    Maqola200642 iqtibos
    ABI

  7. From ultrasoft pseudopotentials to the projector augmented-wave method

    Georg Kresse, Daniel P. Joubert

    Maqola199939 iqtibos
    ABI

  8. Sarlavhasiz

    Boshqa39 iqtibos
    ABI

  9. Introduction to Solid State Physics

    C. Kittel, D. L. Dexter

    Maqola195318 iqtibos
    ABI

  10. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

    John P. Perdew, J. A. Chevary, S. H. Vosko +4

    Maqola199211 iqtibos
    ABI

  11. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

    John P. Perdew, J. A. Chevary, S. H. Vosko +4

    Boshqa19937 iqtibos
    ABI

  12. <i>Ab initio</i>molecular dynamics for open-shell transition metals

    Georg Kresse, J. Häfner

    Maqola19936 iqtibos
    ABI

  13. The work function of the elements and its periodicity

    Herbert B. Michaelson

    Maqola19773 iqtibos
    ABI

  14. General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces

    Angelos Michaelides, Víctor A. Ranea, P. L. de Andrés +1

    Maqola20033 iqtibos
    ABI

  15. Ternary Pt/Rh/SnO2 electrocatalysts for oxidizing ethanol to CO2

    A. Kowal, M. Li, Minhua Shao +7

    Maqola20093 iqtibos
    ABI

  16. Geometries and energetics of methanol–ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study

    Y Liu, Styliani Consta, F Ogeer +2

    Maqola20073 iqtibos
    ABI

  17. Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks

    Líney Árnadóttir, Eric M. Stuve, Hannes Jónsson

    Maqola20102 iqtibos
    ABI

  18. DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)

    R. Alcalá

    Maqola20032 iqtibos
    ABI

  19. Renewable Hydrogen from Ethanol by Autothermal Reforming

    Gregg A. Deluga, J. R. Salge, L.D. Schmidt +1

    Maqola20042 iqtibos
    ABI

  20. The interaction of water with solid surfaces: fundamental aspects revisited

    M Henderson

    Maqola20022 iqtibos
    ABI

  21. Density functional theory in surface chemistry and catalysis

    Jens K. Nørskov, Frank Abild‐Pedersen, Felix Studt +1

    Maqola20112 iqtibos
    ABI

  22. Calculation of the lattice constant of solids with semilocal functionals

    P. Haas, Fabien Tran, Peter Blaha

    Maqola20092 iqtibos
    ABI

  23. Rotation-Vibration Spectra of Deuterated Water Vapor

    W. S. Benedict, N. M. Gailar, Earle K. Plyler

    Maqola19562 iqtibos
    ABI

  24. Structure and Bonding of Water on Pt(111)

    Hirohito Ogasawara, Barbara Brena, Dennis Nordlund +4

    Maqola20022 iqtibos
    ABI

  25. Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol:  A Review

    Agus Haryanto, Sandun Fernando, N. S. Murali +1

    Sharh maqola20052 iqtibos
    ABI