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Ish: Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996196 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199679 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

    Maqola201076 iqtibos
    ABI

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

    Stefan Grimme

    Maqola200658 iqtibos
    ABI

  5. Projector augmented-wave method

    Peter E. Blöchl

    Maqola199449 iqtibos
    ABI

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

    Georg Kresse, Daniel P. Joubert

    Maqola199949 iqtibos
    ABI

  7. Introduction to Solid State Physics

    C. Kittel, D. L. Dexter

    Maqola195319 iqtibos
    ABI

  8. ReaxFF:  A Reactive Force Field for Hydrocarbons

    Adri C. T. van Duin, Siddharth Dasgupta, François Lorant +1

    MaqolaOchiq kirish200117 iqtibos
    ABI

  9. 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

    MaqolaOchiq kirish199212 iqtibos
    ABI

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

    Georg Kresse, J. Häfner

    Maqola19937 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

    BoshqaOchiq kirish19937 iqtibos
    ABI

  12. The work function of the elements and its periodicity

    Herbert B. Michaelson

    Maqola19774 iqtibos
    ABI

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

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

    MaqolaOchiq kirish20033 iqtibos
    ABI

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

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

    Maqola20093 iqtibos
    ABI

  15. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

    Tomáš Bučko, Jürgen Häfner, Sébastien Lebègue∥ +1

    Maqola20103 iqtibos
    ABI

  16. 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

  17. 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

  18. Renewable Hydrogen from Ethanol by Autothermal Reforming

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

    Maqola20042 iqtibos
    ABI

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

    P. Haas, Fabien Tran, Peter Blaha

    Maqola20092 iqtibos
    ABI

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

    Hirohito Ogasawara, Barbara Brena, Dennis Nordlund +4

    Maqola20022 iqtibos
    ABI

  21. 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

  22. Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations

    Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler

    MaqolaOchiq kirish20032 iqtibos
    ABI

  23. Metal-catalysed steam reforming of ethanol in the production of hydrogen for fuel cell applications

    John P. Breen, R. Burch, Heather M. Coleman

    Maqola20022 iqtibos
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  24. Theoretical study of<b><i>n</i></b>-alkane adsorption on metal surfaces

    Yoshitada Morikawa, Hisao Ishii, Kazuhiko Seki

    MaqolaOchiq kirish20042 iqtibos
    ABI

  25. Xe adsorption on metal surfaces: First-principles investigations

    Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler

    MaqolaOchiq kirish20052 iqtibos
    ABI