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Catalysis

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Materials Science

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Theoretical and Computational Chemistry

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Frances Illas

2 results in Authors: Frances Illas

Materials Science

On the Use of DFT+U to Describe the Electronic Structure of TiO2 Nanoparticles: (TiO2)35 as a Case Study

Angel Morales, Stephen Rhatigan, Michael Nolan, Frances Illas

Version 1 posted 30 April 2020

787

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Materials Science

Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)

Marti Lopez, Francesc Vines, Michael Nolan, Frances Illas

Version 1 posted 04 May 2020

392

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