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Journal Articles

On the use of DFT+U to describe the electronic structure of TiO₂ nanoparticles: (TiO₂)₃₅ as a case study

Ángel Morales-García, Stephen Rhatigan, Michael Nolan, Francesc Illas

J. Chem. Phys. 152, 244107 (2020)

https://doi.org/10.1063/5.0012271

Published: June 2020

View article titled, On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

Journal Articles

Nature of SrTiO₃/TiO₂ (anatase) heterostructure from hybrid density functional theory calculations

Giovanni Di Liberto, Sergio Tosoni, Francesc Illas, Gianfranco Pacchioni

J. Chem. Phys. 152, 184704 (2020)

https://doi.org/10.1063/5.0007138

Published: May 2020

View article titled, Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

Journal Articles

Efficient preparation of TiO₂ nanoparticle models using interatomic potentials

Antoni Macià Escatllar, Ángel Morales-García, Francesc Illas, Stefan T. Bromley

J. Chem. Phys. 150, 214305 (2019)

https://doi.org/10.1063/1.5095071

Published: June 2019

View article titled, Efficient preparation of TiO2 nanoparticle models using interatomic potentials

Includes: Supplementary data

Journal Articles

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, Francesc Illas

J. Chem. Phys. 147, 024106 (2017)

https://doi.org/10.1063/1.4991833

Published: July 2017

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

Includes: Supplementary data

Journal Articles

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Paul S. Bagus, Carme Sousa, Francesc Illas

J. Chem. Phys. 145, 144303 (2016)

https://doi.org/10.1063/1.4964320

Published: October 2016

View article titled, Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Journal Articles

Structure and electronic properties of Cu nanoclusters supported on Mo₂C(001) and MoC(001) surfaces

Sergio Posada-Pérez, Francesc Viñes, José A. Rodríguez, Francesc Illas

J. Chem. Phys. 143, 114704 (2015)

https://doi.org/10.1063/1.4930538

Published: September 2015

View article titled, Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces

Includes: Supplementary data

Journal Articles

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Noèlia Pueyo Bellafont, Paul S. Bagus, Francesc Illas

J. Chem. Phys. 142, 214102 (2015)

https://doi.org/10.1063/1.4921823

Published: June 2015

View article titled, Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Includes: Supplementary data

Journal Articles

Theoretical assessment of graphene-metal contacts

Patanachai Janthon, Francesc Viñes, Sergey M. Kozlov, Jumras Limtrakul, Francesc Illas

J. Chem. Phys. 138, 244701 (2013)

https://doi.org/10.1063/1.4807855

Published: June 2013

View article titled, Theoretical assessment of graphene-metal contacts

Includes: Supplementary data

Journal Articles

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

José L. C. Fajín, Albert Bruix, Maria Natália D. S. Cordeiro, José R. B. Gomes, Francesc Illas

J. Chem. Phys. 137, 034701 (2012)

https://doi.org/10.1063/1.4733984

Published: July 2012

View article titled, Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

Journal Articles

On the adsorption and formation of Pt dimers on the CeO₂(111) surface

Albert Bruix, Fariba Nazari, Konstantin M. Neyman, Francesc Illas

J. Chem. Phys. 135, 244708 (2011)

https://doi.org/10.1063/1.3672102

Published: December 2011

View article titled, On the adsorption and formation of Pt dimers on the CeO2(111) surface

Journal Articles

Electronic structure of HgBa₂Ca_n₋₁Cu_nO_2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

Ibério de P. R. Moreira, Pablo Rivero, Francesc Illas

J. Chem. Phys. 134, 074709 (2011)

https://doi.org/10.1063/1.3553259

Published: February 2011

View article titled, Electronic structure of HgBa2Can−1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

Journal Articles

The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn₄S₄ and Zn₆S₆

Martijn A. Zwijnenburg, Carmen Sousa, Francesc Illas, Stefan T. Bromley

J. Chem. Phys. 134, 064511 (2011)

https://doi.org/10.1063/1.3536501

Published: February 2011

View article titled, The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

Journal Articles

Electronic and magnetic structure of bulk cobalt: The α , β , and ε -phases from density functional theory calculations

Víctor Antonio de la Peña O’Shea, Iberio de P. R. Moreira, Alberto Roldán, Francesc Illas

J. Chem. Phys. 133, 024701 (2010)

https://doi.org/10.1063/1.3458691

Published: July 2010

View article titled, Electronic and magnetic structure of bulk cobalt: The α , β , and ε -phases from density functional theory calculations

Journal Articles

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Rosendo Valero, José R. B. Gomes, Donald G. Truhlar, Francesc Illas

J. Chem. Phys. 132, 104701 (2010)

https://doi.org/10.1063/1.3340506

Published: March 2010

View article titled, Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Journal Articles

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO 2 ( 111 )

María Marta Branda, Norberto J. Castellani, Ricardo Grau-Crespo, Nora H. de Leeuw, Norge C. Hernandez, Javier F. Sanz, Konstantin M. Neyman, Francesc Illas

J. Chem. Phys. 131, 094702 (2009)

https://doi.org/10.1063/1.3216102

Published: September 2009

View article titled, On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO 2 ( 111 )

Journal Articles

Exploring Ce 3 + / Ce 4 + cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

Annapaola Migani, Konstantin M. Neyman, Francesc Illas, Stefan T. Bromley

J. Chem. Phys. 131, 064701 (2009)

https://doi.org/10.1063/1.3195063

Published: August 2009

View article titled, Exploring Ce 3 + / Ce 4 + cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

Includes: Supplementary data

Journal Articles

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

Elizabeth Florez, Francesc Viñes, Jose A. Rodriguez, Francesc Illas

J. Chem. Phys. 130, 244706 (2009)

https://doi.org/10.1063/1.3158620

Published: June 2009

View article titled, Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

Journal Articles

Effect of the exchange-correlation potential and of surface relaxation on the description of the H 2 O dissociation on Cu(111)

José L. C. Fajín, Francesc Illas, José R. B. Gomes

J. Chem. Phys. 130, 224702 (2009)

https://doi.org/10.1063/1.3149851

Published: June 2009

View article titled, Effect of the exchange-correlation potential and of surface relaxation on the description of the H 2 O dissociation on Cu(111)

Journal Articles

Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

Umberto Martinez, Gianfranco Pacchioni, Francesc Illas

J. Chem. Phys. 130, 184711 (2009)

https://doi.org/10.1063/1.3132768

Published: May 2009

View article titled, Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

Journal Articles

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

Rosendo Valero, José R. B. Gomes, Donald G. Truhlar, Francesc Illas

J. Chem. Phys. 130, 059901 (2009)

https://doi.org/10.1063/1.3073737

Published: February 2009

View article titled, Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

NARROW

Topics

On the use of DFT+U to describe the electronic structure of TiO₂ nanoparticles: (TiO₂)₃₅ as a case study

Nature of SrTiO₃/TiO₂ (anatase) heterostructure from hybrid density functional theory calculations

Efficient preparation of TiO₂ nanoparticle models using interatomic potentials

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

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Structure and electronic properties of Cu nanoclusters supported on Mo₂C(001) and MoC(001) surfaces

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Theoretical assessment of graphene-metal contacts

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

On the adsorption and formation of Pt dimers on the CeO₂(111) surface

Electronic structure of HgBa₂Ca_n₋₁Cu_nO_2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn₄S₄ and Zn₆S₆

Electronic and magnetic structure of bulk cobalt: The α , β , and ε -phases from density functional theory calculations

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO 2 ( 111 )

Exploring Ce 3 + / Ce 4 + cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

Effect of the exchange-correlation potential and of surface relaxation on the description of the H 2 O dissociation on Cu(111)

Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

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