Sousa C - Search Results

1

A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides.

Viñes F, Sousa C, Liu P, Rodriguez JA, Illas F. Viñes F, et al. Among authors: sousa c. J Chem Phys. 2005 May 1;122(17):174709. doi: 10.1063/1.1888370. J Chem Phys. 2005. PMID: 15910062

2

Ionic-covalent transition in titanium oxides.

Sousa C, Illas F. Sousa C, et al. Phys Rev B Condens Matter. 1994 Nov 15;50(19):13974-13980. doi: 10.1103/physrevb.50.13974. Phys Rev B Condens Matter. 1994. PMID: 9975615 No abstract available.

3

Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments.

Dominguez-Ariza D, Hartnig C, Sousa C, Illas F. Dominguez-Ariza D, et al. Among authors: sousa c. J Chem Phys. 2004 Jul 8;121(2):1066-73. doi: 10.1063/1.1760071. J Chem Phys. 2004. PMID: 15260641

4

Optical properties of Cu nanoclusters supported on MgO(100).

Del Vitto A, Sousa C, Illas F, Pacchioni G. Del Vitto A, et al. Among authors: sousa c. J Chem Phys. 2004 Oct 15;121(15):7457-66. doi: 10.1063/1.1796311. J Chem Phys. 2004. PMID: 15473820

5

Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surface.

Migani A, Sousa C, Sanz F, Illas F. Migani A, et al. Among authors: sousa c. Phys Chem Chem Phys. 2005 Sep 21;7(18):3353-8. doi: 10.1039/b505481h. Epub 2005 Aug 11. Phys Chem Chem Phys. 2005. PMID: 16240050

6

Theoretical study of CO and NO chemisorption on RhCu(111) surfaces.

González S, Sousa C, Illas F. González S, et al. Among authors: sousa c. J Phys Chem B. 2005 Mar 17;109(10):4654-61. doi: 10.1021/jp0454016. J Phys Chem B. 2005. PMID: 16851545

7

Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations.

Carrasco J, Sousa C, Illas F, Sushko PV, Shluger AL. Carrasco J, et al. Among authors: sousa c. J Chem Phys. 2006 Aug 21;125(7):074710. doi: 10.1063/1.2337292. J Chem Phys. 2006. PMID: 16942367

8

González S, Sousa C, Illas F. González S, et al. Among authors: sousa c. Phys Chem Chem Phys. 2007 Jun 14;9(22):2877-85. doi: 10.1039/b701024a. Epub 2007 Apr 10. Phys Chem Chem Phys. 2007. PMID: 17538733

9

The effect of local environment on photoluminescence: a time-dependent density functional theory study of silanone groups on the surface of silica nanostructures.

Zwijnenburg MA, Sokol AA, Sousa C, Bromley ST. Zwijnenburg MA, et al. Among authors: sousa c. J Chem Phys. 2009 Jul 21;131(3):034705. doi: 10.1063/1.3155083. J Chem Phys. 2009. PMID: 19624219

10

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

Zwijnenburg MA, Sousa C, Illas F, Bromley ST. Zwijnenburg MA, et al. Among authors: sousa c. J Chem Phys. 2011 Feb 14;134(6):064511. doi: 10.1063/1.3536501. J Chem Phys. 2011. PMID: 21322709

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