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Showing items 1 - 4 of 4

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  • ARC.LE170100032 http://purl.org/au-research/grants/arc/FL170100032
Full Text
3No 1Yes
Subject
1Hubbard U correction 1corannulene 1density functional perturbation theory 1density functional theory 1density functional tight binding 1diffusion 1graphene oxide 1metadynamics 1migration 1oxygen vacancy 1pathway 1perovskite oxide 1proton transfer 1solid state materials 1thermochemistry 1titanate surfaces 1transition state
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Creator
2Brown, Joshua J. 1Aradi, Balint 1Bayon, Alicia 1Geng, Wei 1Ghose, Krishna K. 1Ke, Zhuofeng 1Mitchell, Izaac
Date
22018 12021 12022
Format Type
1Adobe Acrobat PDF
Facets
Full Text
3No 1Yes
Subject
1Hubbard U correction 1corannulene 1density functional perturbation theory 1density functional theory 1density functional tight binding 1diffusion 1graphene oxide 1metadynamics 1migration 1oxygen vacancy 1pathway 1perovskite oxide 1proton transfer 1solid state materials 1thermochemistry 1titanate surfaces 1transition state
Show More
Show Less
Creator
2Brown, Joshua J. 1Aradi, Balint 1Bayon, Alicia 1Geng, Wei 1Ghose, Krishna K. 1Ke, Zhuofeng 1Mitchell, Izaac
Date
22018 12021 12022
Format Type
1Adobe Acrobat PDF
  • Title
  • Creator
  • Date

First-principles thermochemical properties of hexagonal and cubic phase BaMnO3

- Ghose, Krishna K., Bayon, Alicia, Page, Alister J.

  • Creator: Ghose, Krishna K. , Bayon, Alicia , Page, Alister J.
  • Resource Type: journal article
  • Date: 2022
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Reaction pathways in the solid state and the Hubbard U correction

- Brown, Joshua J., Page, Alister J.


  • Creator: Brown, Joshua J. , Page, Alister J.
  • Resource Type: journal article
  • Date: 2021

Reaction pathways in the solid state and the Hubbard U correction

  • Creator: Brown, Joshua J. , Page, Alister J.
  • Resource Type: journal article
  • Date: 2021

Density functional tight binding-based free energy simulations in the DFTB plus program

- Mitchell, Izaac, Aradi, Balint, Page, Alister J.

  • Creator: Mitchell, Izaac , Aradi, Balint , Page, Alister J.
  • Resource Type: journal article
  • Date: 2018

Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations

- Brown, Joshua J., Ke, Zhuofeng, Geng, Wei, Page, Alister J.

  • Creator: Brown, Joshua J. , Ke, Zhuofeng , Geng, Wei , Page, Alister J.
  • Resource Type: journal article
  • Date: 2018

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