???global.info.a_carregar???
José Luis Cagide Fajín. Completed the Doutoramento in PhD. in Chemistry in 2006 by Universidade de Santiago de Compostela, Postgraduate Certificate in Grado de licenciatura en Química in 2002 by Universidade de Santiago de Compostela, Postgraduate Certificate in Diploma de Suficiencia Investigadora in 2004 by Universidade de Santiago de Compostela, Postgraduate Certificate in Grado de licenciatura en Química in 2002 by Universidade de Santiago de Compostela, Postgraduate Certificate in Cursos de doutoramento in 2003 by Universidade de Santiago de Compostela, Postgraduate Certificate in Diploma de Suficiencia Investigadora in 2004 by Universidade de Santiago de Compostela, Postgraduate Certificate in Grado de licenciatura en Química in 2002 by Universidade de Santiago de Compostela, Postgraduate Certificate in Cursos de doutoramento in 2003 by Universidade de Santiago de Compostela, Postgraduate Certificate in PhD. in Chemistry in 2006/10/13 by Universidade de Santiago de Compostela, Postgraduate Certificate in Licenciatura em química in 2002 by Universidade de Santiago de Compostela and Licence in Licenciatura em química in 2002 by Universidade de Santiago de Compostela - Campus Vida. Is Researcher in REQUIMTE LAQV Porto. Has received 1 awards and/or honors.
Ler resumo completo ↓
Identificação

Identificação pessoal

Nome completo
José Luis Cagide Fajín

Identificadores de autor

Ciência ID
2A18-7EC0-8A65

Domínios de atuação

  • Ciências Naturais - Outras Ciências Naturais

Idiomas

Idioma Conversação Leitura Escrita Compreensão Peer-review
Inglês Utilizador independente (B1) Utilizador proficiente (C1) Utilizador independente (B1) Utilizador independente (B1)
Galego Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Português Utilizador proficiente (C1) Utilizador independente (B1) Utilizador independente (B1) Utilizador proficiente (C1)
Espanhol; Castelhano Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Projetos

Bolsa

Designação Financiadores
2019/07/01 - 2020/06/30 REALM: Reaction profiles of ORR, OER and CO2RR in doped biochars/graphitized chars and char-based composites: grant:02/SAICT/2017
02/SAICT/2017
Investigador
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Em curso
2010/10/07 - 2010/12/01 Importance of size effects on water splitting catalyzed by Pt nanoparticles
...
Investigador responsável
Centro Nacional de Supercomputación, Espanha
 HPC-Europa2
Concluído

Projeto

Designação Financiadores
2012/02/01 - 2015/01/01 CODECAT: COmputational DEsign of new CATalysts for the water gas shift reaction
info:eu-repo/grantAgreement/FCT/COMPETE/117439/PT
Investigador
Fundação para a Ciência e a Tecnologia
Concluído
2010/01/01 - 2013/01/01 SILICAT-Theoretical Study of Silicate Chemistry in the Synthesis of Nanoporous Materials
PTDC/QUI-QUI/109914/2009
Investigador
Universidade de Aveiro, Portugal
 Fundação para a Ciência e a Tecnologia
2002/12/31 - 2006/10/13 Evaluación de propiedades electrónicas de sistemas interaccionantes de forma altamente precisa
...
Investigador
Universidade de Santiago de Compostela - Campus Vida, Espanha
Concluído
Produções

Publicações

Artigo em conferência
  1. Fajín, José. "Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold". Trabalho apresentado em 9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014), Badajoz, 2014.
    Publicado
  2. Fajín, José; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Modeling and Simulation of New Materials". Trabalho apresentado em Tenth Granada Lectures, Granada, 2008.
    Publicado
Artigo em revista
  1. José L.C. Fajín; M. Natália D.S. Cordeiro. "Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts". Renewable and Sustainable Energy Reviews (2024): https://doi.org/10.1016/j.rser.2023.113909.
    10.1016/j.rser.2023.113909
  2. Fajín, José L. C.; Cordeiro, Maria Natália D. S.. "N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study". Nanomaterials 12 3 (2022): 394. http://dx.doi.org/10.3390/nano12030394.
    10.3390/nano12030394
  3. José L. C. Fajín; M. Natália D. S. Cordeiro. "Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni–Cu-Based Catalysts". ACS Catalysis (2022): https://doi.org/10.1021/acscatal.1c03997.
    10.1021/acscatal.1c03997
  4. Fajín, José L.C.; Cordeiro, M. Natália D.S.. "Light alcohols reforming towards renewable hydrogen production on multicomponent catalysts". Renewable and Sustainable Energy Reviews 138 (2021): 110523. http://dx.doi.org/10.1016/j.rser.2020.110523.
    10.1016/j.rser.2020.110523
  5. Fajín, José L.C.; Cordeiro, M. Natália D.S.. "Insights into the catalytic activity of trimetallic Al/Zn/Cu surfaces for the water gas shift reaction". Applied Surface Science 542 (2021): 148589. http://dx.doi.org/10.1016/j.apsusc.2020.148589.
    10.1016/j.apsusc.2020.148589
  6. Jose L. C. Fajín; Ana S. Moura; M. Natália D. S. Cordeiro. "First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP00729G.
    10.1039/D1CP00729G
  7. Fajín, José L.C.; D.S. Cordeiro, M. Natália. "Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study". Applied Catalysis B: Environmental 263 (2020): 118301. http://dx.doi.org/10.1016/j.apcatb.2019.118301.
    10.1016/j.apcatb.2019.118301
  8. José R. B. Gomes; Francesc Viñes; Francesc Illas; José L. C. Fajín. "Implicit solvent effects in the determination of Brønsted–Evans–Polanyi relationships for heterogeneously catalyzed reactions". Physical Chemistry Chemical Physics (2019): https://doi.org/10.1039/C9CP02817J.
    10.1039/C9CP02817J
  9. Moura, A.S.; Fajín, J.L.C.; Mandado, M.; Cordeiro, M.N.D.S.. "Ruthenium-platinum catalysts and direct methanol fuel cells (DMFC): A review of theoretical and experimental breakthroughs". Catalysts 7 2 (2017): http://www.scopus.com/inward/record.url?eid=2-s2.0-85013032181&partnerID=MN8TOARS.
    10.3390/catal7020047
  10. José L. C. Fajín; M. Natália D. S. Cordeiro; José R. B. Gomes. "Prediction of metallic nanotube reactivity for H2O activation". Physical Chemistry Chemical Physics 19 29 (2017): 19188-19195. https://doi.org/10.1039/C7CP02546G.
    10.1039/C7CP02546G
  11. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Water dissociation on multimetallic catalysts". Applied Catalysis B: Environmental 218 (2017): 199-207. http://www.scopus.com/inward/record.url?eid=2-s2.0-85021075968&partnerID=MN8TOARS.
    10.1016/j.apcatb.2017.06.050
  12. Carballeira, D.L.; Ramos-Berdullas, N.; Pérez-Juste, I.; Fajín, J.L.C.; Cordeiro, M.N.D.S.; Mandado, M.. "A computational study of the interaction of graphene structures with biomolecular units". Physical Chemistry Chemical Physics 18 22 (2016): 15312-15321. http://www.scopus.com/inward/record.url?eid=2-s2.0-84973621456&partnerID=MN8TOARS.
    10.1039/c6cp00545d
  13. Fajín, J.L.C.; Viñes, F.; Cordeiro, M.N.D.S.; Illas, F.; Gomes, J.R.B.. "Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis". Journal of Chemical Theory and Computation 12 5 (2016): 2121-2126. http://www.scopus.com/inward/record.url?eid=2-s2.0-84969677654&partnerID=MN8TOARS.
    10.1021/acs.jctc.6b00168
  14. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Methanol dissociation on bimetallic surfaces: Validity of the general Brønsted-Evans-Polanyi relationship for O-H bond cleavage". RSC Advances 6 22 (2016): 18695-18702. http://www.scopus.com/inward/record.url?eid=2-s2.0-84958764588&partnerID=MN8TOARS.
    10.1039/c6ra01118g
  15. Fajín, José. "Fischer-Tropsch synthesis on multicomponent catalysts: what can we learn from computer simulations?". Catalysts 2015, 5, 3-17 (2015): http://www.mdpi.com/2073-4344/5/1/3.
    10.3390/catal5010003
  16. Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S.. "Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts". Journal of Physical Chemistry C 119 29 (2015): 16537-16551. http://www.scopus.com/inward/record.url?eid=2-s2.0-84937913968&partnerID=MN8TOARS.
    10.1021/acs.jpcc.5b01837
  17. Fajín, José. "Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold.". Theoretical Chemistry Accounts (2015) (2015):
    10.1007/s00214-015-1666-y
  18. Moura, A.S.; Fajín, J.L.C.; Pinto, A.S.S.; Mandado, M.; Cordeiro, M.N.D.S.. "Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study". Journal of Physical Chemistry C 119 49 (2015): 27382-27391. http://www.scopus.com/inward/record.url?eid=2-s2.0-84949604730&partnerID=MN8TOARS.
    10.1021/acs.jpcc.5b06671
  19. Vasumathi, Velachi; Fajin, José Luis Cagide; Cordeiro, Maria Natália Dias Soeiro. "How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold? A molecular dynamics study". International Journal of Modeling, Simulation, and Scientific Computing 05 supp01 (2014): 1441011. http://dx.doi.org/10.1142/s1793962314410116.
    10.1142/s1793962314410116
  20. Jose Luis Cagide Fajin. "Generalized Brønsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces". Journal of Catalysis (2014):
    10.1016/j.jcat.2014.02.011
  21. Jose Luis Cagide Fajin. "Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends". Journal of Physical Chemistry A (2014):
    10.1021/jp411500j
  22. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms". Applied Catalysis A: General 458 (2013): 90-102. http://www.scopus.com/inward/record.url?eid=2-s2.0-84877045215&partnerID=MN8TOARS.
    10.1016/j.apcata.2013.03.023
  23. Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S.. "DFT study of the adsorption of d-(l-)cysteine on flat and chiral stepped gold surfaces". Langmuir 29 28 (2013): 8856-8864. http://www.scopus.com/inward/record.url?eid=2-s2.0-84880255306&partnerID=MN8TOARS.
    10.1021/la401057f
  24. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "A DFT study of the NO dissociation on gold surfaces doped with transition metals". Journal of Chemical Physics 138 7 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84874520621&partnerID=MN8TOARS.
    10.1063/1.4790602
  25. Garrido, J.M.P.J.; Quezada, E.; Fajín, J.L.C.; Cordeiro, M.N.D.S.; Garrido, E.M.P.J.; Borges, F.. "Electrochemical oxidation of tamoxifen revisited". International Journal of Electrochemical Science 8 4 (2013): 5710-5723. http://www.scopus.com/inward/record.url?eid=2-s2.0-84876079539&partnerID=MN8TOARS.
  26. Pessoa, A.M.; Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S.. "Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study". Surface Science 606 1-2 (2012): 69-77. http://www.scopus.com/inward/record.url?eid=2-s2.0-80255123325&partnerID=MN8TOARS.
    10.1016/j.susc.2011.08.023
  27. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Water dissociation on bimetallic surfaces: General trends". Journal of Physical Chemistry C 116 18 (2012): 10120-10128. http://www.scopus.com/inward/record.url?eid=2-s2.0-84861076115&partnerID=MN8TOARS.
    10.1021/jp3017002
  28. Fajín, J.L.C.; Bruix, A.; Cordeiro, M.N.D.S.; Gomes, J.R.B.; Illas, F.. "Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles". Journal of Chemical Physics 137 3 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84864195755&partnerID=MN8TOARS.
    10.1063/1.4733984
  29. Fajín, J.L.C.; D.s. Cordeiro, M.N.; Gomes, J.R.B.; Illas, F.. "On the need for spin polarization in heterogeneously catalyzed reactions on nonmagnetic metallic surfaces". Journal of Chemical Theory and Computation 8 5 (2012): 1737-1743. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860741344&partnerID=MN8TOARS.
    10.1021/ct3001415
  30. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Unraveling the mechanism of the NO reduction by CO on gold based catalysts". Journal of Catalysis 289 (2012): 11-20. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859748085&partnerID=MN8TOARS.
    10.1016/j.jcat.2012.01.010
  31. Fajín, José. "Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping". Catalysts (2011):
    10.3390/catal1010040
  32. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "On the theoretical understanding of the unexpected O2 activation by nanoporous gold". Chemical Communications 47 29 (2011): 8403-8405. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960402756&partnerID=MN8TOARS.
    10.1039/c1cc12166a
  33. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "DFT study on the NO oxidation on a flat gold surface model". Chemical Physics Letters 503 1-3 (2011): 129-133. http://www.scopus.com/inward/record.url?eid=2-s2.0-79751538310&partnerID=MN8TOARS.
    10.1016/j.cplett.2010.12.082
  34. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Illas, F.; Gomes, J.R.B.. "Descriptors controlling the catalytic activity of metallic surfaces toward water splitting". Journal of Catalysis 276 1 (2010): 92-100. http://www.scopus.com/inward/record.url?eid=2-s2.0-78049331167&partnerID=MN8TOARS.
    10.1016/j.jcat.2010.09.007
  35. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "Water adsorption and dissociation on the Au(3 2 1) stepped surface". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 51-56. http://www.scopus.com/inward/record.url?eid=2-s2.0-77649185798&partnerID=MN8TOARS.
    10.1016/j.theochem.2009.09.013
  36. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "DFT study on the reaction of NO oxidation on a stepped gold surface". Applied Catalysis A: General 379 1-2 (2010): 111-120. http://www.scopus.com/inward/record.url?eid=2-s2.0-77950834622&partnerID=MN8TOARS.
    10.1016/j.apcata.2010.03.010
  37. Pessoa, A.M.; Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S.. "Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(h k l) surfaces". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 43-50. http://www.scopus.com/inward/record.url?eid=2-s2.0-77649187985&partnerID=MN8TOARS.
    10.1016/j.theochem.2009.10.024
  38. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Illas, F.; Gomes, J.R.B.. "Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper". Journal of Catalysis 268 1 (2009): 131-141. http://www.scopus.com/inward/record.url?eid=2-s2.0-74249110194&partnerID=MN8TOARS.
    10.1016/j.jcat.2009.09.011
  39. Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "The role of preadsorbed atomic hydrogen in the no dissociation on a zigzag stepped gold surface: A DFT study". Journal of Physical Chemistry C 113 20 (2009): 8864-8877. http://www.scopus.com/inward/record.url?eid=2-s2.0-67649201892&partnerID=MN8TOARS.
    10.1021/jp901266g
  40. Fajín, J.L.C.; Illas, F.; Gomes, J.R.B.. "Effect of the exchange-correlation potential and of surface relaxation on the description of the H2 O dissociation on Cu(111)". Journal of Chemical Physics 130 22 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-67549129082&partnerID=MN8TOARS.
    10.1063/1.3149851
  41. Fajín, José. "Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries". Journal of Combinatorial Chemistry (2008):
    10.1021/cc800115y
  42. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "DFT study of the Au(3 2 1) surface reconstruction by consecutive deposition of oxygen atoms". Surface Science 602 2 (2008): 424-435. http://www.scopus.com/inward/record.url?eid=2-s2.0-38349094322&partnerID=MN8TOARS.
    10.1016/j.susc.2007.10.037
  43. Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.. "DFT study of the CO oxidation on the Au(321) surface". Journal of Physical Chemistry C 112 44 (2008): 17291-17302. http://www.scopus.com/inward/record.url?eid=2-s2.0-56549085313&partnerID=MN8TOARS.
    10.1021/jp8031435
  44. "Adsorption of atomic and molecular oxygen on the au(321) surface: DFT study". JOURNAL OF PHYSICAL CHEMISTRY C (2007):
    10.1021/jp073796y
  45. Fajín, J.L.C.; Capelo, S.B.; Fernández, B.; Felker, P.M.. "The fluorobenzene-argon S1 excited-state intermolecular potential energy surface". Journal of Physical Chemistry A 111 32 (2007): 7876-7881. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548190267&partnerID=MN8TOARS.
    10.1021/jp0733015
  46. Ramilowski, J.A.; Mikosz, A.A.; Farrelly, D.; Fajín, J.L.C.; Fernández, B.. "Rotational structure of small4He clusters seeded with HF, HCl, and HBr molecules". Journal of Physical Chemistry A 111 49 (2007): 12275-12288. http://www.scopus.com/inward/record.url?eid=2-s2.0-38049160771&partnerID=MN8TOARS.
    10.1021/jp0746143
  47. Fajín, J.L.C.; Fernández, B.; Felker, P.M.. "The p-difluorobenzene - argon S1 excited state intermolecular potential energy surface". Journal of Physical Chemistry A 110 49 (2006): 13259-13263. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846086493&partnerID=MN8TOARS.
    10.1021/jp064897j
  48. Fajin, J.L.C.; Fernandez, B.; Mikosz, A.; Farrelly, D.. "Accurate computations of the rovibrational spectrum of the He-HF van der Waals complex". Molecular Physics 104 9 (2006): 1413-1420. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646385886&partnerID=MN8TOARS.
    10.1080/00268970500480984
  49. Fajín, J.L.C.; Fernández, B.. "Accurate intermolecular ground state potential of the He-HCl van der Waals complex". Chemical Physics Letters 419 1-3 (2006): 55-58. http://www.scopus.com/inward/record.url?eid=2-s2.0-31544469209&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.11.050
  50. Fajín, J.L.C.; Fernández, B.; Felker, P.M.. "P-difluorobenzene-argon ground state intermolecular potential energy surface". Journal of Physical Chemistry A 109 50 (2005): 11602-11608. http://www.scopus.com/inward/record.url?eid=2-s2.0-30544441345&partnerID=MN8TOARS.
    10.1021/jp0538969
  51. Fajín, J.L.C.; Cacheiro, J.L.; Fernández, B.. "Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex". Journal of Chemical Physics 121 10 (2004): 4599-4604. http://www.scopus.com/inward/record.url?eid=2-s2.0-4544344256&partnerID=MN8TOARS.
    10.1063/1.1782492
  52. Fajín, J.L.C.; Cacheiro, J.L.; Fernández, B.; Makarewicz, J.. "Fluorobenzene-argon ground-state intermolecular potential energy surface". Journal of Chemical Physics 120 18 (2004): 8582-8586. http://www.scopus.com/inward/record.url?eid=2-s2.0-2542452876&partnerID=MN8TOARS.
    10.1063/1.1695553
Capítulo de livro
  1. Fajín, José; Cordeiro, MNDS; Gomes, J.R.B.. "Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?". In Feature Papers to Celebrate the Landmarks of Catalysts, editado por K. Hohn, 326-341. Basel, Suiça: MDPI AG, Basel, Switzerland, 2016.
    Publicado
  2. Gomes, J.R.B.; Fajín, J.L.C.; Cordeiro, M.N.D.S.; Teixeira, C.; Gomes, P.; Pillai, R.S.; Novell-Leruth, G.; Toda, J.; Jorge, M.. "Density functional treatment of interactions and chemical reactions at interfaces". 2013.
  3. Fajín, José; Gomes, J.R.B.. "Computational studies of reactions on solid catalysts: the O2 dissociation". In Recent Research Developments in Surface Science, editado por Dr. S.G. Pandalai. Índia: Transworld Research Network, Rivandrum, 2013.
    Publicado
  4. Fajín, José; Bruix, A.; Gomes, J.R.B.; Illas, F.. "Importance of size effects on water splitting catalyzed". In Science and Supercomputing in Europe, research highlights in 2011, editado por Silvia Monfardini. CINECA -Monograf s.r.l.,2011, 2011.
    Publicado
Entrada de enciclopédia
  1. Fajín, J.L.C.; Gomes, J.R.B.. "Water Gas Shift Reaction Promoted by Bimetallic Catalysts: An Experimental and Theoretical Overview". In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2018. http://dx.doi.org/10.1016/b978-0-12-409547-2.12801-x.
    10.1016/b978-0-12-409547-2.12801-x
Livro
  1. Fajín, José. Estudio Coupled Cluster de Potenciales de Interacción en Complejos de van der Waals. 2006.
Atividades

Apresentação oral de trabalho

Título da apresentação Nome do evento
Anfitrião (Local do evento)
2021/09/26 Water Gas Shift Reaction: The Road Ahead to Computational Modeling-Guided Prediction of New Catalytic Materials 5th EuChemS Conference on Green and Sustainable Chemistry (5th EuGSC)
Association of Greek Chemists (AGC) and EuChemS /Division of Green and Sustainable Chemistry, and is endorsed by the Hellenic Green Chemistry Network and the Department of Chemistry, Aristotle University of Thessaloniki.
2015/06/25 Computer based design of catalysts for reaction on surfaces CAMD-2015: Computational approaches for materials design
CICECO-University of Aveiro (Aveiro, Portugal)
2012/09/12 On the Theoretical Understanding of the Unexpected O2 Activation by Nanoporous Gold IMAMPC: International Meeting on Atomic and Molecular Physics and Chemistry
Scuola Normale Superiore di Pisa (Italy) (Pisa, Itália)
2007/07/09 A DFT study of the atomic and molecular oxygen adsorption on the Au(321) surface NanoSMat-2007 Conference
(Alvor-Algarve, Portugal)

Júri de grau académico

Tema
Tipo de participação 		Nome do candidato (Tipo de grau)
Instituição / Organização
2015/03/01 Estudio de modelos predictivos de redes complejas en parasitología
Arguente
 Pablo José Riera Fernández (Doutoramento)
Universidade de Santiago de Compostela, Espanha

Arbitragem científica em revista

Nome da revista (ISSN) Editora
2020 - Atual Nanomaterials MDPI

Tutoria

Tópico Nome do aluno
2013/10 - 2014/12 Simulation of metallic atoms deposition on Al2O3 oxide Artur Filipe Sucena Martíns Ferreira
Distinções

Outra distinção

2006 PhD Prize
Universidade de Santiago de Compostela, Espanha