Ramon y Cajal Fellow

Contact Details:
Address: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) PK 1072, 20080, Donostia, Basque Country Phone: +34 943018186 E-mail: jonmattin.matxain@ehu.es WWW: http://www.kimikakuantikoa.blogspot.com.es Twitter: @TxoniMatxain(view the last tweets below)
Main Research Interest

Scientific Career

  • 2014-Today: Senior Researcher at the University of the Basque Country, Donostia, Basque Country.
  • 2009-2013:   Ramon y Cajal Fellowship granted at the University of the Basque Country, Donostia, Basque Country.
  • 2007-2008:   Postdoc position in the Theoretical Chemistry Group at the University of the Basque Country, Donostia, Basque Country.
  • 2005-2006: Postdoc position in the Biophysical Chemistry Group at the University of Orebro, Sweden.
  • 2003-2004: Postdoc position in the Theoretical Chemistry Group at the University of the Basque Country, Donostia, Basque Country.
  • 1998-2002.: PhD position in the Theoretical Chemistry Group at the University of the Basque Country, Donostia, Basque Country.
  • 1996-1998: Undergraduate student in the Theoretical Chemistry Group, Utrecht University, The Netherlands.

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Publication Statistics (Source: ISI Web of Kowledge, Date: March 7th, 2016)

Total Papers: 71; Times Cited: 1297; Citing articles: 750; Average citation: 18.27; H-index: 21;

        Elementos publicados cada año                         Citas cada año

 

 

 

 

 

 

 

Publication List

72. R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. J. Grabowski, J. M. Ugalde, “Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters”, J. Chem. Phys, in press (2016)

71.  J. M. Matxain, J. M. Asua and F. Ruipérez,  “Design of new disulfide-based organic compounds for the improvement of self-healing materials“, Phys. Chem. Chem. Phys., vol. 18, pp. 1758-1780 (2016), DOI: 10.1039/C5CP06660C

70. J. Uranga, J. I. Mujika, J. M. Matxain, “·OH Oxidation Towards S- and OH- Containing Amino Acids”, J. Phys. Chem. B. vol. 119, pp 15430–15442 (2015). DOI: 10.1021/acs.jpcb.5b09825

69. E. Jimenez-Izal, J. M. Azpiroz, R. Gupta, J. M. Matxain, J. M. Ugalde, “CdS nanoclusters doped with divalent atoms” Journal of Molecular Modeling, vol.20, pp.2227, (2014).  DOI: 10.1007/s00894-014-2227-3

68. E. Jimenez-Izal, J. M. Mercero, J. M. Matxain, M. Audiffred, D. Moreno, G. Merino, J. M. Ugalde, “Doped Aluminum Cluster Anions: Size matters“, The Journal of Physical Chemistry A, vol.118, iss.24, pp.4309-4314 (2014).  DOI: 10.1021/jp501496b

67. M. Piris, F. Ruipérez, J. M. Matxain, “Assessment of the second-order perturbative corrections to PNOF5 , Molecular Physics, vol. 112, iss.5-6, pp.1-8 (2014). DOI: 10.1080/00268976.2013.854933

66. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde “Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties“, Computation, vol.1, iss.3, p. 31, (2013). DOI: 10.3390/computation1030031

65. M. Piris, J. M. Matxain, X. Lopez, “The intrapair electron correlation in natural orbital functional theory“, Journal of Chemical Physics vol.139, p.234109 (2013). DOI: 10.1063/1.4844075

64. J. M. Azpiroz, J. M. Matxain, I. Infante, X. Lopez, J. M. Ugalde  “A DFT/TDDFT Study on the Optoelectronic Properties of Magic Amine-Capped (CdSe)13 Nanoclusters“, Physical Chemistry Chemical Physics, vol.15, pp.10996-11005 (2013). DOI: 10.1039/C3CP51687C

63. J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, G. Merino, M. Piris “Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective“, Journal of Chemical Physics, vol.138, iss.15, p.151102 (2013). DOI: 10.1063/1.4802585

62. O. Lakuntza, J. M. Matxain, F. Ruipérez, J. M. Ugalde, P. B. Armentrout “Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S“, Chemistry – A European Journal, vol.19, iss.27, pp.8832-8838 (2013). DOI: 10.1002/chem.201300222

61. J. I. Mujika, J. Uranga, J. M. Matxain, “Computational Study on the Attack of .OH Radicals on Aromatic Amino Acids“, Chemistry – A European Journal, vol.19, pp.6862-6873 (2013). DOI: 10.1002/chem.201203862

60. J. I. Mujika, J. M. Matxain, “Theoretical study of the pH-dependent antioxidant properties of vitamin C“, Journal of Molecular Modeling, vol.19, iss.5, pp.1945 (2013). DOI: 10.1007/s00894-012-1465-5

59. J. M. Matxain, F. Ruipérez, M. Piris, “Computational study of Be2 using Piris natural orbital functionals“, Journal of Molecular Modeling, vol.19, iss.5, pp.1967 (2013) . DOI: 10.1007/s00894-012-1548-32

58. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde “The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)“, Theor. Chem. Acc., vol.132, p.1298, (2013) . DOI: 10.1007/s00214-012-1298-4

57. F. Ruipérez, M. Piris, J. M Ugalde and J. M. MatxainThe natural orbital functional theory of the bonding in Cr2, Mo2 and W2“, Physical Chemistry Chemical Physics, vol.15, p.2055-2062, (2013) . DOI: 10.1039/C2CP43559D

56. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, E. Matito, J. M. Ugalde, “Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules“, Journal of Chemical Theory and Computation, vol.8, iss.8, p.2646-2652, (2012) . DOI: 10.1021/ct300414t

55. E. Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS“, Physical Chemistry Chemical Physics, vol.14, iss.27, p.9676-9682, (2012) . DOI: 10.1039/C2CP41273J

54. J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde, “The Nature of Chemical Bonds from PNOF5 Calculations“, ChemPhysChem, vol.13, iss.9, p.2297-2303, (2012) . DOI: 10.1002/cphc.201200205

53. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “The extended Koopmans theorem: Vertical ionization potentials from natural orbital functional theory“, The Journal of Chemical Physics, vol.136, iss.17, p.174116, (2012) . DOI: 10.1063/1.4709769

52. J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, J. M. Ugalde, “sp3 Hybrid orbitals and ionization energies of methane from PNOF5“, Chemical Physics Letters, vol.531, p.272-274, (2012) . DOI: 10.1016/j.cplett.2012.02.041

51. O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz, “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+“, Physical Chemistry Chemical Physics, vol.14, iss.26, p.9306-9310, (2012) . DOI: 10.1039/C2CP23502A

50. X. Lopez, M. Piris, J. M. Matxain, F. Ruipérez, J. M. Ugalde, “Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study“, ChemPhysChem, vol.12, iss.9, p.1673-1676, (2011) . DOI: 10.1002/cphc.201100190

49. M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, J. M. Ugalde, “A natural orbital functional for multiconfigurational states“, The Journal of Chemical Physics, vol.134, iss.16, p.164102, (2011) . DOI: 10.1063/1.3582792

48. E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen, “Quantum chemical assessment of the binding energy of CuO+“, The Journal of Chemical Physics, vol.134, iss.6, p.064304, (2011) . DOI: 10.1063/1.3537797

47. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures, i=12,16“, The Journal of Physical Chemistry C, vol.115, iss.16, p.7829-7835, (2011) . DOI: 10.1021/jp108640w

46. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, J. M. Ugalde, “Diradicals and Diradicaloids in Natural Orbital Functional Theory“, ChemPhysChem, vol.12, iss.6, p.1061-1065, (2011) . DOI: 10.1002/cphc.201100136

45. J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez, J. M. Ugalde, “Homolytic molecular dissociation in natural orbital functional theory“, Physical Chemistry Chemical Physics, vol.13, iss.45, p.20129-20135, (2011) . DOI: 10.1039/C1CP21696A

44. O. Lakuntza, J. M. Matxain, J. M. Ugalde, “Quantum Chemical Study of the Reaction between Ni+ and H2S“, ChemPhysChem, vol.11, iss.14, p.3172-3178, (2010) . DOI: 10.1002/cphc.200901020

43. J. M. Matxain, M. Piris, X. Lopez, J.M. Ugalde, “Complete basis set limit extrapolation calculations with PNOF3“, Chemical Physics Letters, vol.499, iss.1-3, p.164-167, (2010) . DOI: 10.1016/j.cplett.2010.09.004

42. E. Formoso, J. M. Matxain, X. Lopez, D. M. York, “Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease ACpA and Transition State-like Complexes“, The Journal of Physical Chemistry B, vol.114, iss.21, p.7371-7382, (2010) . DOI: 10.1021/jp909004y

41. J. M. Matxain, D. Padro, M. Ristilä, A. Strid, L. A. Eriksson, “Evidence of High •OH Radical Quenching Efficiency by Vitamin B6“, The Journal of Physical Chemistry B, vol.113, iss.29, p.9629-9632, (2009) . DOI: 10.1021/jp903023c

40. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communication: The role of the positivity N-representability conditions in natural orbital functional theory“, The Journal of Chemical Physics, vol.133, iss.11, p.111101, (2010) . DOI: 10.1063/1.3481578

39. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer [J. Chem. Phys. 128, 194315 (2008)]“, The Journal of Chemical Physics, vol.132, iss.13, p.39901, (2008) . DOI: 10.1063/1.3372793

38. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Structure and Stability of the Endohedrally Doped (X@CdiSi)i=4,9,12,15,16q=0,±1, X = Na, K, Cl, Br, Nanoclusters”, The Journal of Physical Chemistry C, vol.114, iss.6, p.2476-2483, (2010) . DOI: 10.1021/jp909357c

37. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communications: Accurate description of atoms and molecules by natural orbital functional theory“, The Journal of Chemical Physics, vol.132, iss.3, p.031103, (2010) . DOI: 10.1063/1.3298694

36. X. Lopez, M. Piris, J. M. Matxain, J. M. Ugalde, “Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study“, Physical Chemistry Chemical Physics, vol.12, iss.40, p.12931-[], (2010) . DOI: 10.1039/C003379K

35. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Spin conserving natural orbital functional theory“, The Journal of Chemical Physics, vol.131, iss.2, p.021102, (2009) . DOI: 10.1063/1.3180958

34. J. M. Mercero, M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Sandwich Complexes of the Metalloaromatic η3-Al3R3 Ligand“, Journal of the American Chemical Society, vol.131, iss.20, p.6949-6951, (2009) . DOI: 10.1021/ja8095043

33. J. M. Matxain, M. Piris, X. Lopez, J. M. Ugalde, “Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters“, Chemistry – A European Journal, vol.15, p.5138, (2008) . DOI: 10.1002/chem.200802472

32. M. Piris, J. M. Matxain, J. M. Ugalde, “Piris natural orbital functional study of the dissociation of the radical helium dimer“, The Journal of Chemical Physics, vol.129, iss.1, p.014108, (2008) . DOI: 10.1063/1.2950094

31. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer“, The Journal of Chemical Physics, vol.128, iss.19, p.194315, (2008) . DOI: 10.1063/1.2920480

30. J. M. Matxain, E. Formoso, J. M. Mercero, M. Piris, X. Lopez, J. M. Ugalde, “Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters“, Chemistry – A European Journal, vol.14, iss.28, p.8547-8554, (2008) . DOI: 10.1002/chem.200800376

29. J. M. Matxain, M. Piris, E. Formoso, J. M. Mercero, X. Lopez, J. M. Ugalde, “Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?“, ChemPhysChem, vol.8, iss.14, p.2096-2099, (2007) . DOI: 10.1002/cphc.200700428

28. J. M. Matxain, L.A. Eriksson, J.M. Mercero, X. Lopez, M. Piris, J.M. Ugalde, J. Poater, E. Matito, M. Solà, “New Solids Based on B12N12 Fullerenes“, Journal of Physical Chemistry C, vol.111, iss.36, p.13354-13360, (2007) . DOI: 10.1021/jp073773j

27. E. San Sebastian, J. M. Matxain, L. A. Eriksson and X. Lopez, “Metal Ion Dependent Adhesion Sites in Integrins: A DMC study on Manganese electronic configurations.”, Journal of Physical Chemistry B, vol.111, p.9099, (2007) . DOI: 10.1021/jp071065s

26. J. M. Matxain, L. A. Eriksson, E. Formoso, M. Piris, J. M. Ugalde, “Endohedral (X@ZniSi)i=4-160,±, Nanoclusters, X = Li, Na, K, Cl, Br“, Journal of Physical Chemistry C, vol.111, iss.9, p.3560-3565, (2007) . DOI: 10.1021/jp0668697

25. K. Musa, J. M. Matxain, L. A. Eriksson, “Mechanism of photoinduced decomposition of ketoprofen”, Journal of Medicinal Chemistry, vol.50, iss.8, p.1735-1743 (2007). DOI: 10.1021/jm060697k

24. J. M. Matxain, M. Ristila, A. Strid, L. A. Eriksson, “Theoretical study of the reaction of vitamin B-6 with O-1(2)”, Chemistry – A European Journal, vol.13, iss.16, p.4636-4642 (2007). DOI: 10.1002/chem.200700002

23. J. M. Matxain, M. Ristila, A. Strid, Ake, L. A. Eriksson, “Theoretical study of the antioxidant properties of pyridoxine”, Journal of Physical Chemistry A, vol.110, iss.48, p.13068-13072 (2007). DOI: 10.1021/jp065115p 

22. J. I. Mujika, J. M. Matxain, L. A. Eriksson, X. Lopez, “Resonance structures of the amide bond: The advantages of planarity“, Chemistry – A European Journal, vol.12, iss.27, p.7215-7224 (2006) DOI: 10.1002/chem.200600052

21. J. M. Matxain, L. A. Eriksson, J. M. Mercero, J. M. Ugalde, E. Spano, S. Hamad, C R. A Catlow, “Electronic excitation energies of ZniSnanoparticles“, Nanotechnology, vol.17, iss.16, p.4100-4105, (2006) . DOI: 10.1088/0957-4484/17/16/018

20. M. Ristilä, J. M. Matxain, A. Strid, L. A. Eriksson, “pH-dependent electronic and spectroscopic properties of pyridoxine (vitamin B-6)“, Journal of Physical Chemistry B, v.110, iss.33, p.16774-16780 (2006) DOI: 10.1021/jp062800n

19. J. M. Mercero, E. Formoso, J. M. Matxain, L. A. Eriksson, J. M. Ugalde, “Sandwich Complexes Based on the All-Metal Al4-2 Aromatic Ring“, Chemistry – A European Journal, vol.12, iss.17, p.4495-4502, (2006) . DOI: 10.1002/chem.200600106

18. S. Hamad, C. R. A. Catlow, E. Spano, J. M. Matxain, J. M. Ugalde, “Structure and Properties of ZnS Nanoclusters“, The Journal of Physical Chemistry B, vol.109, iss.7, p.2703-2709, (2005) . DOI: 10.1021/jp0465940

17. J. M. Mercero, J. M. Matxain, X. Lopez, D. M. York, A. Largo, L. A. Eriksson, J. M. Ugalde, “Theoretical Methods That Help Understanding the Structure and Reactivity of Gas Phase Ions“, International Journal of Mass Spectrometry, vol.240, iss.1, p.37-99, (2005) . DOI: 10.1016/j.ijms.2004.09.018

16. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2 reaction reconciled by Quantum Monte Carlo theory”“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080/00268970412331292768

15. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: CdiXi, X: S, Se, Te; i≤15.“, The Journal of Physical Chemistry A, vol.108, iss.47, p.10502-10508, (2004) . DOI: 10.1021/jp037195s

14. J. M. Mercero, J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, “The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment“, International Journal of Quantum Chemistry, vol.98, iss.4, p.409-424, (2004) . DOI: 10.1002/qua.20075

13. J. M. Mercero, J. M. Matxain, J. M. Ugalde, “Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring“, Angewandte Chemie International Edition, vol.43, iss.41, p.5485-5488, (2004) . DOI: 10.1002/anie.200460498

12. J. M. Mercero, J. I. Mujika, J. M. Matxain, X. Lopez, J. M. Ugalde, “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes“, Chemical Physics, vol.295, iss.2, p.175-184, (2003) . DOI: 10.1016/j.chemphys.2003.08.031

11. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of Group II-VI Materials: CdiOi i≤15“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021/jp035226d

10. J. M. Matxain, J. M. Ugalde, M. D. Towler, R. J. Needs, “Stability and Aromaticity of BiNi Rings and Fullerenes”, The Journal of Physical Chemistry A, vol.107, iss.46, p.10004-10010, (2003). DOI: 10.1021/jp036296n

9. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Electronic Excitation Energies of ZniOi Clusters“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021/ja0264504

8. R. Pis Diez, J. A. Alonso, J. M. Matxain, J. M. Ugalde, “Electronic metastable bound states of Mn22+ and Co22+“, Chemical Physics Letters, vol.372, iss.1-2, p.82-89, (2003) . DOI: 10.1016/S0009-2614(03)00365-8

7. J. M. Mercero, J. M. Matxain, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) interactions with the side chains of aromatic aminoacids“, International Journal of Quantum Chemistry, vol.90, iss.2, p.859-881, (2002) . DOI: 10.1002/qua.952

6. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9“, Physical Review A, vol.64, iss.5, p.053201, (2001) . DOI: 10.1103/PhysRevA.64.053201

5. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of  ZniSi clusters“, Physical Review A, vol.64, iss.1, p.013201, (2001) . DOI: 10.1103/PhysRevA.64.013201

4. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of small  ZniSi clusters“, Physical Review A, vol.63, iss.1, p.013202, (2001) . DOI: 10.1103/PhysRevA.63.013202

3. J. M. Matxain, J. E. Fowler, J. M. Ugalde, “Small clusters of II-VI materials: ZniOi, i=1-9“, Physical Review A, vol.62, iss.5, p.053201, (2000) . DOI: 10.1103/PhysRevA.62.053201

2. J. M. Matxain, J. E. Fowler, J. M.  Ugalde, “Small clusters of II-VI materials: ZniSi, i=19“, Physical Review A, vol.61, iss.5, p.053201, (2000). DOI: 10.1103/PhysRevA.61.053201

1. J. van de Bovenkamp, J. M. Matxain, F. B. van Duijneveldt, T. Steiner, “Combined ab initio computational and statistical investigation of a model C-H…O hydrogen bonded dimer as occurring in 1,4-benzoquinone“, Journal of Physical Chemistry, vol.103, iss.15, p.2784-2792, (1999). DOI: 10.1021/jp983607z