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Francesc Illas

4PUBLICATIONS

10CO-AUTHORS

Theoretical quantum chemistrySolid state chemistryMicro- and nanosystems

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Publications (4)

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|Jul 03, 2020

On the use of DFT+U to describe the electronic structure of TiO<sub>2</sub> nanoparticles: (TiO<sub>2</sub>)<sub>35</sub> as a case study.

Ángel Morales-García, Stephen Rhatigan, Michael Nolan

|May 17, 2020

Nature of SrTiO<sub>3</sub>/TiO<sub>2</sub> (anatase) heterostructure from hybrid density functional theory calculations.

Giovanni Di Liberto, Sergio Tosoni, Francesc Illas

|Jun 10, 2019

Efficient preparation of TiO<sub>2</sub> nanoparticle models using interatomic potentials.

Antoni Macià Escatllar, Ángel Morales-García, Francesc Illas

|Jul 17, 2017

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

Noèlia Pueyo Bellafont, Paul S Bagus, Carmen Sousa

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Frequent Collaborators

2 joint publications

Ángel Morales-García

1 joint publications

Paul S Bagus

1 joint publications

Carmen Sousa

1 joint publications

Antoni Macià Escatllar

1 joint publications

Stefan T Bromley

1 joint publications

Giovanni Di Liberto

1 joint publications

Sergio Tosoni

1 joint publications

Gianfranco Pacchioni

1 joint publications

Stephen Rhatigan

1 joint publications

Michael Nolan

Frequent Collaborators

2 joint publications

Ángel Morales-García

1 joint publications

Paul S Bagus

1 joint publications

Carmen Sousa

1 joint publications

Antoni Macià Escatllar

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