Zobrazuji výsledky 1 - 10 z 33 pro vyhledávání '"Density functionals."', doba hledání: 0,02 s. Upřesnit hledání
  1. 1

    Density functional theory study of CO2 adsorption on Cu-doped WO3 Autor Muldong, Renz Mikhail C.

    Vydáno 2025
    Abstract
    Diplomová práce

    Density functional theory study of CO2 adsorption on Cu-doped WO3
  2. 2

    Computational evaluation of NaFe [BP₂O₇(OH)₃] and NaNi [BP₂O₇(OH)₃] as cathode materials for sodium ion batteries Autor Arila, Ruel J. Jr

    Vydáno 2024
    Abstract
    Diplomová práce

    Computational evaluation of NaFe [BP₂O₇(OH)₃] and NaNi [BP₂O₇(OH)₃] as cathode materials for sodium ion batteries
  3. 3

    Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions Autor Tomacruz, Jan Goran T.

    Vydáno 2022
    Abstract
    Diplomová práce

    Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions
  4. 4

    Towards a new class of computationally predicted carbon-based two-dimensional nanomaterials: a density functional theory (DFT) study on alkaline earth doped graphene for oxygen red... Autor Serraon, Ace Christian F.

    Vydáno 2019
    Abstract
    Diplomová práce

    Towards a new class of computationally predicted carbon-based two-dimensional nanomaterials: a density functional theory (DFT) study on alkaline earth doped graphene for oxygen reduction/evolution reaction (ORR/OER) mechanisms
  5. 5

    Statistical complexity applications in electronic structure

    Vydáno 2011
    Available for University of the Philippines Diliman via SpringerLink. Click here to access
    Electronic Resource

    Statistical complexity applications in electronic structure
  6. 6

    Density functional theory an advanced course Autor Engel, Eberhard, Dreizler, Reiner M.

    Vydáno 2011
    Available for UP System via Springer Link.
    Electronic Resource

    Density functional theory an advanced course
  7. 7

    Density functional theory a practical introduction Autor Sholl, David S., Steckel, Janice A.

    Vydáno 2009
    Kniha

    Density functional theory a practical introduction
  8. 8

    Density functional study of three dimensional water hexamers in the quantum cluster equilibrium model Autor Geronimo, Inacrist M.

    Vydáno 2008
    Diplomová práce

    Density functional study of three dimensional water hexamers in the quantum cluster equilibrium model
  9. 9

    Electronic structure calculations for solids and molecules theory and computational methods. Autor Kohanoff, Jorge

    Vydáno 2006
    Kniha

    Electronic structure calculations for solids and molecules theory and computational methods.
  10. 10

    Solvent effects on chemical shielding CSGT-DFT studies using the polarizable continuum model Autor Manalo, Marlon N.

    Vydáno 2004
    Full text access requires UP Webmail login
    Electronic Resource

    Solvent effects on chemical shielding CSGT-DFT studies using the polarizable continuum model

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