Postdoctoral Fellow

Contact Details:

Address: Kimika Fakultatea, Euskal Herriko Unibertsitatea
PK 1072, 20080, Donostia, Spain
Phone : +34 943015341
E-mail : iinfant76 [at]

Main Research Interest

Actinide Chemistry
Transition Metal Chemistry

Ongoing Projects

Ionization Potentials, Dissociation Energies and Excited States of actinide mono and dioxides
Transition metal homonuclear and heteronuclear dimers
Interaction between actinide molecules and noble gas matrices
Benchmarking of new theoretical models on complicated electronic structures

Scientific Career

  • 2009-today:   Juan de la Cierva Fellowship granted at the Universidad del Pais Vasco, Spain
  • 2009 (feb-mar): Visitor at the University of Minnesota, USA
  • 2007-2008:   Postdoc position at the University of Geneva, Switzerland
  • 2006 (oct-dic): HPC Transnational Access Contract carried out at the Universita di Perugia, Italy
  • 2002-2006: PhD position at the Vrije Universiteit of Amsterdam, Netherlands
  • 2001: Research contract at the Universita’ of Basilicata, Potenza, Italy

Publications List


40. Jon M. Azpiroz, Jon M. Matxain, Ivan Infante, Xabier Lopez, Jesus M. Ugalde “A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster “, Phys. Chem. Chem. Phys., 2013,15, 10996-11005 . DOI: 10.1039/C3CP51687C

39. J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, M. Piris, G. Merino “Chemical Bonding in Carbon Dimer Isovalent Series from the Natural Orbital Functional Theory Perspective“, J. Chem. Phys. 138, 151102 (2013) . DOI: 10.1063/1.4802585

38. Stefan M. Huber, Joe Scanlon, Elisa Jimenez-Izal, Jesus M. Ugalde, Ivan Infante “On the directionality of Halogen bond“, Phys. Chem. Chem. Phys., 2013,15, 10350-10357 . DOI: 10.1039/C3CP50892G

37. Attila Kovacs, Ivan Infante, Laura Gagliardi “Theoretical study of the electronic spectra of neutral and cationic PaO and PaO2“, Structural Chemistry 24, 917 (2013) . DOI: 10.1007/s11224-013-0251-z

36. Maria A. Garcia, Carolin Vietz, Fernando Ruipérez, Michael D. Morse, and Ivan Infante “ Electronic spectroscopy and electronic structure of diatomic IrSi “, J. Chem. Phys. 138, 154306 (2013) . DOI: 10.1063/1.4801328c

35. Fernando Ruiperez, Gabriel Merino, Jesus M. Ugalde, Ivan Infante “Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU“, Inorg. Chem., 2013, 52 (6), pp 2838–2843 . DOI: 10.1021/ic301657c


34. Ion Mikel Azpiroz, Ivan Infante, Xabier Lopez, Jesus M. Ugalde, Filippo De Angelis “First Principles Study on II-VI (II = Zn; VI = O, S, Se, Te) Semiconductor Nanostructures: Quantum Dots, Nanowires and Nanofilms“, Journal of Materials Chemistry, vol.22, iss.40, p.21453-[], (2012) . DOI: 10.1039/C2JM33744D

33. Andreas Heidenreich, Ivan Infante, Jesus M. Ugalde “Ion energetics in electron-rich nanoplasmas“, New Journal of Physics, vol.[], iss.[], p.[]-[], (2012) . DOI: 10.1088/1367-2630/14/6/000000

32. Stefan M. Huber, Elisa Jimenez-Izal, Jesus M Ugalde, Ivan Infante, “Unexpected Trends in Halogen-Bond Based Noncovalent Adducts“, Chemical Communications, vol.[], iss.[], p.[]-[], (2012) . DOI: 10.1039/C2CC33304J

31. K. R. Geethalakshmi, Fernando Ruiprez, Stefan Knecht, Jesus M. Ugalde, Michael D. Morse, Ivan Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools“, Physical Chemistry Chemical Physics, vol.14, iss.24, p.8732-[], (2012) . DOI: 10.1039/C2CP40898H

30. Jon Mikel Azpiroz, Xabier Lopez, Jesus M. Ugalde, Ivan Infante, “Modeling Surface Passivation of ZnS Quantum Dots“, The Journal of Physical Chemistry C, vol.[], iss.[], p.111222164605004-[], (2011) . DOI: 10.1021/jp209863p


29. Fernando Ruiperez, Jesus M. Ugalde, Ivan Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study“, Inorganic Chemistry, vol.[], iss.[], p.110906141247018-[], (2011) . DOI: 10.1021/ic200061h

28. Lester Andrews, Xuefeng Wang, Binyong Liang, Fernando Ruiprez, Ivan Infante, Adam D. Raw, James A. Ibers, “Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2“, European Journal of Inorganic Chemistry, vol.[], iss.[], p.n/a-n/a, (2011) . DOI: 10.1002/ejic.201100561

27. J. I. Mujika, F. Ruiperez, I. Infante, J. M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion“, The Journal of Physical Chemistry A, vol.115, iss.24, p.6717-6723, (2011) . DOI: 10.1021/jp203290b

26. Bess Vlaisavljevich, Pere Mir, Christopher J. Cramer, Laura Gagliardi, Ivan Infante, Stephen T. Liddle, “On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds“, Chemistry – A European Journal, vol.17, iss.30, p.8424-8433, (2011) . DOI: 10.1002/chem.201100774

25. Fernando Ruiperez, Francesco Aquilante, Jesus M. Ugalde, Ivan Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021/ct200048z

24. Boris B. Averkiev, Manjeera Mantina, Rosendo Valero, Ivan Infante, Attila Kovacs, Donald G. Truhlar, Laura Gagliardi, “How accurate are electronic structure methods for actinoid chemistry?“, Theoretical Chemistry Accounts, vol.129, iss.3-5, p.657-666, (2011) . DOI: 10.1007/s00214-011-0913-0

23. Jose M. Mercero, Ivan Infante, Jesus M. Ugalde “Aromaticity in All-Metal Rings“, Chapter 16 from the book “Aromaticity and Metal Clusters”, CRC Press, Boca Raton, FL, USA, (2011) . ISBN: 978-1-4398-1334-8


22. Bess Vlaisavljevich, Laura Gagliardi, Xuefeng Wang, Binyong Liang, Lester Andrews, Ivan Infante, “U and P“, Inorganic Chemistry, vol.49, iss.20, p.9230-9235, (2010) . DOI: 10.1021/ic100407e

21. Jan G. Wiederhold, Christopher J. Cramer, Kelly Daniel, Ivan Infante, Bernard Bourdon, Ruben Kretzschmar, “Equilibrium Mercury Isotope Fractionation between Dissolved Hg(II) Species and Thiol-Bound Hg“, Environmental Science & Technology, vol.44, iss.11, p.4191-4197, (2010) . DOI: 10.1021/es100205t

20. Ivan Infante, Attila Kovacs, Giovanni La Macchia, Abdul Rehaman Moughal Shahi, John K. Gibson, Laura Gagliardi, “Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment“, The Journal of Physical Chemistry A, vol.114, iss.19, p.6007-6015, (2010) . DOI: 10.1021/jp1016328

19. Ivan Infante, Lester Andrews, Xeufeng Wang, Laura Gagliardi, “Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case“, Chemistry – A European Journal, vol.16, iss.43, p.12804-12807, (2010) . DOI: 10.1002/chem.201002549


18. Xuefeng Wang, Lester Andrews, Ivan Infante, Laura Gagliardi, “Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MH“, The Journal of Physical Chemistry A, vol.113, iss.45, p.12566-12572, (2009) . DOI: 10.1021/jp9043754

17. Tanya K. Todorova, Ivan Infante, Laura Gagliardi, John M. Dyke, “The chemiionization reactions Ce + O and Ce + O“, International Journal of Quantum Chemistry, vol.109, iss.10, p.2068-2079, (2009) . DOI: 10.1002/qua.22058

16. Ivan Infante, Laura Gagliardi, Xuefeng Wang, Lester Andrews, “Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MH“, The Journal of Physical Chemistry A, vol.113, iss.11, p.2446-2455, (2009) . DOI: 10.1021/jp8099658


15. Tanya K. Todorova, Ivan Infante, Laura Gagliardi, John M. Dyke, “Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O“, The Journal of Physical Chemistry A, vol.112, iss.34, p.7825-7830, (2008) . DOI: 10.1021/jp804578d

14. Ivan Infante, Laura Gagliardi, Gustavo E. Scuseria, “Is Fullerene C“, Journal of the American Chemical Society, vol.130, iss.23, p.7459-7465, (2008) . DOI: 10.1021/ja800847j

13. Xuefeng Wang, Lester Andrews, Ivan Infante, Laura Gagliardi, “Infrared Spectra of the WH“, Journal of the American Chemical Society, vol.130, iss.6, p.1972-1978, (2008) . DOI: 10.1021/ja077322o

12. Gary S. Groenewold, Anita K. Gianotto, Michael E. McIlwain, Michael J. Van Stipdonk, Michael Kullman, David T. Moore, Nick Polfer, Jos Oomens, Ivan Infante, Lucas Visscher, Bertrand Siboulet, Wibe A. de Jong, “Infrared Spectroscopy of Discrete Uranyl Anion Complexes“, The Journal of Physical Chemistry A, vol.112, iss.3, p.508-521, (2008) . DOI: 10.1021/jp077309q

11. Leonardo Belpassi, Ivan Infante, Francesco Tarantelli, Lucas Visscher, “The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu“, Journal of the American Chemical Society, vol.130, iss.3, p.1048-1060, (2008) . DOI: 10.1021/ja0772647

10. Giovanni La Macchia, Ivan Infante, Juraj Raab, John K. Gibson, Laura Gagliardi, “A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2“, Physical Chemistry Chemical Physics, vol.10, iss.48, p.7278-[], (2008) . DOI: 10.1039/b810744k


9. Ivan Infante, Juraj Raab, Jonathan T. Lyon, Binyong Liang, Lester Andrews, Laura Gagliardi, “Experimental and Theoretical Evidence for U(C“, The Journal of Physical Chemistry A, vol.111, iss.47, p.11996-12000, (2007) . DOI: 10.1021/jp076279o

8. Ivan Infante, Ephraim Eliav, Marius J. Vilkas, Yasuyuki Ishikawa, Uzi Kaldor, Lucas Visscher, “A Fock space coupled cluster study on the electronic structure of the UO[sub 2], UO[sub 2][sup +], U[sup 4+], and U[sup 5+] species“, The Journal of Chemical Physics, vol.127, iss.12, p.124308-[], (2007) . DOI: 10.1063/1.2770699

7. Ivan Infante, Francesco Lelj, “New Investigations of Geometric, Electronic, and Spectroscopic Properties of Tetrapyrrolic Macrocycles by a TDDFT Approach. Carbon, Nitrogen, and Chalcogen (O, S, Se) Peripheral Substitution Effects on Ni(II) Porphyrazinato Complexes“, Journal of Chemical Theory and Computation, vol.3, iss.3, p.838-851, (2007) . DOI: 10.1021/ct6003609


6. Ivan Infante, Andre Severo Pereira Gomes, Lucas Visscher, “On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO[sub 2][sup +], NpO[sub 2][sup 2+], and PuO[sub 2][sup 2+]“, The Journal of Chemical Physics, vol.125, iss.7, p.074301-[], (2006) . DOI: 10.1063/1.2244564

5. Ivan Infante, Bas van Stralen, Lucas Visscher, “A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2 complex ion“, Journal of Computational Chemistry, vol.27, iss.11, p.1156-1162, (2006) . DOI: 10.1002/jcc.20434


4. Ivan Infante, Lucas Visscher, “The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule“, The Journal of Chemical Physics, vol.121, iss.12, p.5783-[], (2004) . DOI: 10.1063/1.1784778

3. Ivan Infante, Lucas Visscher, “QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex“, Journal of Computational Chemistry, vol.25, iss.3, p.386-392, (2004) . DOI: 10.1002/jcc.10383


2. Ivan Infante, Carlo Bonini, Francesco Lelj, Giuliana Righi, “A First Theoretical Study on the Origin of the Metal-Mediated Regioselective Opening of 2,3-Epoxy Alcohols“, The Journal of Organic Chemistry, vol.68, iss.10, p.3773-3780, (2003) . DOI: 10.1021/jo026253n

1. I Infante, Francesco Lelj “Role of methyl substitution on the spectroscopic properties of porphyrazines. A TDDFT study using pure and hybrid functionals on porphyrazine and its octamethyl derivative“, Chemical Physics Letters, vol.367, iss.3-4, p.308-318, (2003) . DOI: 10.1016/S0009-2614(02)01659-7