José Luis Cagide Fajín
  Post-doc Fellowship  
   
  e-mail: jfajin@fc.up.pt  
   
   
   
Curriculum Vitae

José LC Fajín graduated in Chemistry (5 years) by the University of Santiago de Compostela (USC) in 2002 and completed a PhD degree in Computational Chemistry in the Physical Chemistry Department of USC in 2006. The PhD thesis focused in the theoretical evaluation of Rotovibrational spectra of van der Waals complexes using high precise computational methods as the CCSD(T); this PhD thesis was awarded with the “Extraordinary PhD prize” by the USC. Further, in the same year JLC Fajín obtained a post-doctoral position in the Chemistry Department of the University of Porto to carry out a theoretical investigation focused in the study of the reactivity and energetic of small molecules adsorption on catalytic metallic surfaces. During the PhD and post-doctoral periods, JLC Fajín published 34 papers in international peer review journals and books. At the moment, J. Fajín is an external collaborator of the CICECO research unit working in the research group directed by José R. B. Gomes.

Publications
1. "Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex" Fajín, J.L.C.; López-Cacheiro, J.; Fernández, B. Journal of Chemical Physics, 121, 4599 (2004).

2. "Fluorobenzene-argon ground-state intermolecular potential energy surface" Fajín, J.L.C.; López-Cacheiro, J.; Fernández, B. Journal of Chemical Physics, 120, 8582 (2004).

3. "p-Difluorobenzene-Argon Ground State Intermolecular Potential Energy Surface" Fajin, J.L.C; Fernandez, B.; Felker, P.M. Journal of Physical Chemistry A, 109, 11602 (2005).

4. "The p-Difluorobenzene-Argon S1 Excited State Intermolecular Potential Energy Surface" Fajín, J.L.C.; Fernández, B.; Felker, P.M. Journal of Physical Chemistry A, 110, 13259 (2006).

5. "Accurate intermolecular ground state potential of the He-HCl van der Waals complex" Fajín, J.L.C.; Fernández, B. Chemical Physics Letters, 419, 55 (2006).

6. "Accurate intermolecular ground state potential of the He-HF van der Waals complex" Fajín, J.L.C.; Fernández, B.; Micosz, A.; Farrelly, D. Molecular Physics, 104, 1413 (2006).

7. "The Fluorobenzene-Argon S1 Excited-State Intermolecular Potential Energy Surface" Fajin, J.L.C., Capelo, S.B., Fernandez, B., Felker, P.M. Journal of Physical Chemistry A, 111, 7876 (2007).

8. "Rotational structure of small He-4 clusters seeded with HF, HCl, and HBr molecules". Ramilowski, J.A.; Mikosz, A.A.; Farrelly D.; Fajin, J.L.C; Fernandez B. Journal of Physical Chemistry A 111, 12275 (2007).

9. "Adsorption of atomic and molecular oxygen on the Au(321) surface: DFT study" Fajin, J.L.C; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical Chemistry C 111, 17311 (2007).

10. "DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Surface Science, 602, 424 (2008).

11. "Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries" Cruz-Monteagudo, M.; Borges, F. Cordeiro, M.N.D.S.; Fajin, J.L.C.; Morell, C.; Molina-Ruiz, R.; Cañizares-Carmenate, Y.; Dominguez, E.R. Journal of Combinatorial Chemistry, 10, 897 (2008).

12. "DFT Study of the CO Oxidation on the Au(321) Surface" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical chemistry C, 112, 17291 (2008).

13. “The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study” Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes; J.R.B. Journal of Physical Chemistry C 113, 8864 (2009).

14. “Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)” Fajin, J.L.C.; Illas, F.; Gomes, J.R.B. Journal of Chemical Physics 130, 224702 (2009).

15. "Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Illas, F.; Gomes, J.R.B. Journal of Catalysis, 268, 131 (2009).

16. "Water adsorption and dissociation on the Au(321) stepped surface" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Molecular Structure: THEOCHEM, 946, 51 (2010).

17. "Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces" Pessoa, A.M.; Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S. Journal of Molecular Structure: THEOCHEM 946, 43 (2010).

18. "DFT study on the reaction of NO oxidation on a stepped gold surface" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Applied Catalysis A: General, 379, 111 (2010).

19. "Descriptors controlling the catalytic activity of metallic surfaces toward water splitting" Fajín, J.L.C.; Cordeiro, M. N. D. S.; Illas, F.; Gomes, J. R. B. Journal of Catalysis, 276, 92-100 (2010).

20. "DFT study on the NO oxidation on a flat gold surface model" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Chemical Physics Letters, 503, 129 (2011).

21. "On the theoretical understanding of the unexpected O2 activation by nanoporous gold" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Chem. Commun. 47, 8403-8405 (2011).

22. "Ionic and Radical Adsorption on the Au(hkl) surfaces: A DFT study" Pessoa, A. M.; Fajín, J. L. C.; Gomes, J. R. B.; Cordeiro, M. N. D. S. Surface Science, 606, 69 (2012)

23. "Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Catalysts, 1, 40 (2011)

24. "Unraveling the Mechanism of NO Reduction by CO on Gold Based Catalysts" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Catalysis, 289, 11 (2012)

25. "On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.; Illas, F. Journal of Chemical Theory and Computation, 8, 1737 - 1743 (2012).

26. "Water dissociation on Bimetallic Surfaces: General Trends" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical Chemistry C.116, pp. 10120 - 10128 (2012).

27. "Density Functional Theory Model Study of Size and Structure effects on Water Dissociation by Platinum Nanoparticles", José Luis Cagide Fajín; Albert Bruix; Maria Natália Dias Soeiro Cordeiro; José Richard Baptista Gomes; Francesc Illas. Journal of Chemical Physics.137,pp. 034701-(1) - 034701-(10) .

28. "A DFT study of the NO dissociation on gold surfaces doped with transition metals", José Luis C. Fajín; M.N.D.S. Cordeiro; J.R.B. Gomes. J. Chem. Phys. 2013, 138, 074701-(1-2).

29. "Electrochemical Oxidation of Tamoxifen Revisited", Garrido, J.M.P.J.; Quezada, E.; Fajin, J.L.C.; Cordeiro, M.N.D.S.; Garrido, E.M.P.J.; Borges, F. Int. J. Electrochem. Science, 8, 5710-5723 (2013).

30. "DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms" José Luis C. Fajín; M.N.D.S. Cordeiro; J.R.B. Gomes. App. Catal. A-Gen. 458 90–102 (2013).

31. "DFT Study of the Adsorption of D-(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces" José Luis C. Fajín; J.R.B. Gomes; M.N.D.S. Cordeiro. Langmuir, 2013, in press. DOI: dx.doi.org/10.1021/la401057f


Teses
"Estudio Coupled Cluster de Potenciales de Interacción en Complejos de van der Waals", José Luis Cagide Fajín, CD06/065, ISBN: 84-9750-729-0, (2006)
 
Publicações em actas de encontros científicos
Contribution to the Book of Proceedings: “Modeling and Simulation of New Materials” Tenth Granada Lectures, Granada, Spain 15-19 september 2008. AIP Conference Proceedings, Vol. 1091, Marro, Joaquín; Garrido, Pedro L.; Hurtado, Pablo I. (Eds.) 2009, 316 p., Hardcover, ISBN: 978-0-7354-0624-7. (p273-274)
 
Capítulos de livros
"Density functional treatment of interactions and chemical reactions at interfaces", José R.B. Gomes, José L.C. Fajín, Mª Natália D.S. Cordeiro, Catia Teixeira, Paula Gomes, R.S. Pillai, G. Novell-Leruth, Jordi Toda, Miguel A. Jorge. In "Density Functional Theory: Principles, Applications and Analysis". Nova Science Publisher, Inc.; Editors: Joseph Morin and Jean Marie Pelletier; New York, second quarter 2013; ISBN: 978-1-62417-955-6.
 
"Computational studies of reactions on solid catalysts: the O2 dissociation", José L.C. Fajín; J.R.B. Gomes. In "Recent Research Developments in Surface Science", Transworld Research Network, Rivandrum. Editor: Dr. S.G. Pandalai. 2013, in press.
 
Comunicações orais por convite
"On the Theoretical Understanding of the Unexpected O2 Activation by Nanoporous Gold" invited speaker in the conference IMAMPC: "International Meeting on Atomic and Molecular Physics and Chemistry". 12-14 September 2012, Scuola Normale Superiore di Pisa (Italy).
 
Outras comunicações orais
“A DFT study of the atomic and molecular oxygen adsorption on the Au(321) surface”
Oral communication in the NanoSMat-2007 Conference. 9-11 July (2007), Alvor-Algarve (Portugal).
 
Comunicações em painel ("poster")
"Accurate Theroretical Evaluation of Van der Waals Complex Rovibrational Spectra" José L. C. Fajín, Jan Makarewicz, Cristian R. Munteanu, Javier López Cacheiro and Berta Fernández. XXVII European Congress on Molecular Spectroscopy, 5-10 September 2004, Krakow-Poland.

"Accurate rovibrational spectra of van der Waals Complexes" Berta Fernández, José L. Cagide Fajín, Jan Makarewicz, Cristian R. Munteanu and Javier López Cacheiro.7th Congress of the World Association of Theoretically oriented Chemists, 16-21 January 2005, Cape Town, South Africa.

"Accurate intermolecular ground state potentials of van der Waals complexes"José L. Cagide Fajín, Berta Fernández, Javier López Cacheiro, Jan Makarewicz and Cristian R. Munteanu.International Karlsruhe Nanoscience Workshop "Computational Tools for Molecules, Clusters and Nanostructures", 23-26 January 2005 Karlsruhe, Germany .

"Accurate van der Waals complex rovibrational spectra" Berta Fernández, José L. Cagide Fajín, Cristian R. Munteanu and Javier López Cacheiro. XIIth International Congress of Quantum Chemistry; 21-26 May 2006, Kyoto Terrsa, Japan.

"Accurate intermolecular Ground State Potentials and rovibrational Spectra of He-HX(X=F, Cl, Br) van der Waals Complexes" José L. Cagide-Fajín, B. Fernández, Aleksandra Mikosz and David Farrelly.
Electronic Structure: Principles and Applications ESPA; July 18-21, 2006, Santiago de Compostela, Spain.

"A DFT Study of the CO oxidation on the Au(321) Surface" José L.C. Fajín, M. Natália D.S. Cordeiro, and José R.B. Gomes, ECOSS-25, 25th European Conference on Surface Science; , July 27 to August 1, 2008, Liverpool - United Kingdon.

"Modelling of Cysteine Monolayers on Flat and Stepped Gold Surfaces" José L.C. Fajín, M. Natália D.S. Cordeiro, and J.R.B. Gomes. 10th Granada Seminar on Computational and Statistical Physics: Modeling and Simulation of New Materials: September 15-19, 2008, Granada-Spain.

“NO dissociation on a gold catalyst, role of hydrogen adatoms studied by DFT” José L. C. Fajín, M. Natália D. S. Cordeiro, and José R. B. Gomes. VI CICECO Meeting, VI Jornadas CICECO; March 5-6 2009 Aveiro, Portugal.

“Water dissociation on the Au(321) surface” José L. C. Fajín, M. Natália D. S. Cordeiro, and José R. B. Gomes. 9º Encontro Nacional de Química Física / 9ENQF-SPQ; June 15-16, 2009, Aveiro-Portugal.

“A DFT study on the NO oxidation on the Au(321) surface” José L. C. Fajín, M. Natália D. S. Cordeiro, and José R. B. Gomes. ECOSS 26: The 26th European Conference on Surface Science; 30 August - September 4, 2009, Parma, Italy.

"A DFT study of the adsorption of hydroxyl on Au(hkl) surfaces" Ana M. Pessoa, José L.C. Fajín, José R.B. Gomes, and M. Natália D.S. Cordeiro; 9º Encontro Nacional de Química Física, 9ENQF-SPQ; June 15-16, 2009 Aveiro, Portugal.

"Computational Prediction of the Catalytic Activity of Transition Metal Surfaces for the Water Gas Shift", José L.C. Fajín, M. Natália D.S. Cordeiro, F. Illas, and José R.B. Gomes; Electronic Structure: Principles and Applications (ESPA); 30 June - 2 July 2010, Oviedo-Spain.

"Computational Prediction of the Catalytic Activity of Transition Metal Surfaces for the Water Gas Shift
Reaction" José L.C. Fajín, M. Natália D.S. Cordeiro, F. Illas, and José R.B. Gomes; COST-Meeting. 14-16 April 2011. Barcelona-Spain.

"On the understanding of the mechanism of the NO reduction with CO on Au based catalysts", José L. C. Fajín, M. Natália D. S. Cordeiro, and José R. B. Gomes. Ninth Triennial Congress of Word Association of Theoretical and Computational Chemists (WATOC). 17-22 July (2011), Santiago de Compostela - Spain
 
 
 
 
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