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63 та иш

Иш: 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

    Мақола1996153 иқтибос
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  2. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Мақола199664 иқтибос
    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

    Мақола201057 иқтибос
    ABI

  4. Projector augmented-wave method

    Peter E. Blöchl

    Мақола199442 иқтибос
    ABI

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

    Stefan Grimme

    Мақола200642 иқтибос
    ABI

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

    Georg Kresse, Daniel P. Joubert

    Мақола199939 иқтибос
    ABI

  7. Introduction to Solid State Physics

    C. Kittel, D. L. Dexter

    Мақола195318 иқтибос
    ABI

  8. ReaxFF:  A Reactive Force Field for Hydrocarbons

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

    Мақола200115 иқтибос
    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

    Мақола199211 иқтибос
    ABI

  10. 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

    Бошқа19937 иқтибос
    ABI

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

    Georg Kresse, J. Häfner

    Мақола19936 иқтибос
    ABI

  12. The work function of the elements and its periodicity

    Herbert B. Michaelson

    Мақола19773 иқтибос
    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

    Мақола20033 иқтибос
    ABI

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

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

    Мақола20093 иқтибос
    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

    Мақола20103 иқтибос
    ABI

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

    Líney Árnadóttir, Eric M. Stuve, Hannes Jónsson

    Мақола20102 иқтибос
    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

    Мақола20032 иқтибос
    ABI

  18. Renewable Hydrogen from Ethanol by Autothermal Reforming

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

    Мақола20042 иқтибос
    ABI

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

    P. Haas, Fabien Tran, Peter Blaha

    Мақола20092 иқтибос
    ABI

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

    Hirohito Ogasawara, Barbara Brena, Dennis Nordlund +4

    Мақола20022 иқтибос
    ABI

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

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

    Шарҳ мақола20052 иқтибос
    ABI

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

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

    Мақола20032 иқтибос
    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

    Мақола20022 иқтибос
    ABI

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

    Yoshitada Morikawa, Hisao Ishii, Kazuhiko Seki

    Мақола20042 иқтибос
    ABI

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

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

    Мақола20052 иқтибос
    ABI