Francesc Illas - researchr alias

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Viewing Publication 1 - 10 from 10

2025

Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption EnergiesRayene Gara, Ángel Morales-García, Youssef Arfaoui, Francesc Illas. jcc, 46(1), 2025. [doi]

2018

Electronic and structural properties of Lin@Be2B8 (n = 1-14) and Lin@Be2B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteriesMoein Goodarzi, Fariba Nazari, Francesc Illas. jcc, 39(22):1795-1805, 2018. [doi]

2017

2009

Performance of plane-wave-based LDA+::::U:::: and GGA+::::U:::: approaches to describe magnetic coupling in molecular systemsPablo Rivero, Christoph Loschen, IbÃ©rio de Pinho Ribeiro Moreira, Francesc Illas. jcc, 30(14):2316-2326, 2009. [doi]

2007

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constantsÁngel J. Pérez-Jiménez, José M. Pérez-Jordá, Ibério de Pinho Ribeiro Moreira, Francesc Illas. jcc, 28(16):2559-2568, 2007. [doi]

2004

Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case studyDavid Muñoz, Coen de Graaf, Francesc Illas. jcc, 25(10):1234-1241, 2004. [doi]

2000

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithmsJosep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas. jcc, 21(15):1375-1386, 2000. [doi]

1997

Importance of Madelung potential in quantum chemical modeling of ionic surfacesGianfranco Pacchioni, Anna Maria Ferrari, Antonio M. Márquez, Francesc Illas. jcc, 18(5):617-628, 1997. [doi]

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