UiO Computational Catalysis Group

UiO Computational Catalysis Group

  • Open Positions
  • Members▶
    Members▶
    • David Balcells
    • Ainara Nova
    • Abril Castro
    • Odile Eisenstein
    • Hannes Kneiding
    • Ning Cao
    • Mohamed Safy
    • Aurore Denjean
    • Nishamol Kuriakose
    • Lucia Moran
    • Michael Augello
    • Flavie Le Rai
    • Hanne Jee Eriksen
    • Lucas Theodoroviez
    • Miguel A. G. Fernandez
    • Mauricio Portiolli Franco
    • Tessy Jose
  • Visitors
  • Alumni
  • Research
  • Publications▶
    Publications▶
    • Since 2020
    • 2013 - 2019
    • Before Oslo
  • Datasets▶
    Datasets▶
    • tmQM dataset
    • tmQMg graph dataset
    • tmQMg-L ligand library
    • tmQMg* TD-DFT dataset
    • tmQMg-Δ Δ-ML dataset
  • Codes▶
    Codes▶
    • HyDGL
    • PL-MOGA
    • AABBA
    • TMC GenAI JT-VAE
    • TMC Δ-ML
  • Group Pictures
  • GitHub

State-of-the-Art Computational Catalysis with DFT, AIMD, and Machine Learning

Bridging the Hylleraas Centre for Quantum Molecular Sciences with the Catalysis Group

at the Chemistry Department of the University of Oslo

Led by PIs David Balcells, Ainara Nova, and Abril Castro

 

© D. Balcells, except where noted.
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  • Open Positions
  • | Members ▲
    Members ▲
    • David Balcells
    • Ainara Nova
    • Abril Castro
    • Odile Eisenstein
    • Hannes Kneiding
    • Ning Cao
    • Mohamed Safy
    • Aurore Denjean
    • Nishamol Kuriakose
    • Lucia Moran
    • Michael Augello
    • Flavie Le Rai
    • Hanne Jee Eriksen
    • Lucas Theodoroviez
    • Miguel A. G. Fernandez
    • Mauricio Portiolli Franco
    • Tessy Jose
  • | Visitors
  • | Alumni
  • | Research
  • | Publications ▲
    Publications ▲
    • Since 2020
    • 2013 - 2019
    • Before Oslo
  • | Datasets ▲
    Datasets ▲
    • tmQM dataset
    • tmQMg graph dataset
    • tmQMg-L ligand library
    • tmQMg* TD-DFT dataset
    • tmQMg-Δ Δ-ML dataset
  • | Codes ▲
    Codes ▲
    • HyDGL
    • PL-MOGA
    • AABBA
    • TMC GenAI JT-VAE
    • TMC Δ-ML
  • | Group Pictures
  • | GitHub
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