Skills (11)
Research experience
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Jan 2011
Research: Warsaw University of Technology
Warsaw University of Technology · Faculty of ChemistryPoland · Warsaw -
Jan 2008
Research: Università degli Studi di Salerno
Università degli Studi di SalernoItaly · Salerno -
Jan 2004
Research: University of Warsaw
University of WarsawPoland · Warsaw -
Jan 2004–
Dec 2007Research: VU University Amsterdam
VU University AmsterdamNetherlands · Amsterdam -
Feb 1993–
presentResearch: Universitat de Girona
Universitat de Girona · Departament de QuímicaSpain · Girona -
Sep 1986–
Jan 1992Research: Universitat Autònoma de Barcelona
Universitat Autònoma de Barcelona · Departamento de QuímicaSpain · Cerdanyola del Vallès
Education
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Sep 1986–
Apr 1991Universidad Autónoma de Barcelona
Chemistry · PhDSpain · Cerdanyola del Valles -
Oct 1981–
Jun 1986Universidad Autónoma de Barcelona
Chemistry · GraduateSpain · Cerdanyola del Valles
Awards & achievements
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Dec 2009Award: ICREA Academia Prize
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Apr 2001Award: Catalan Distinction for the Promotion of University Research (young scientist category)
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Jun 1992Award: Catalan Saint Albert Prize Awarded by the ANQUE
Other
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LanguagesCatalan, Spanish, English
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Scientific MembershipsCatalan Society of Chemistry
Spanish Chemical Society
American Chemical Society -
Journal RefereesAngewandte Chemie, Central European Journal of Chemistry, Chemical Communications, Journal of Computational Chemistry, Physical Chemistry Chemical Physics, Current opinion in chemical biology, Accounts of Chemical Research, Journal of the American Chemical Society, Russian Chemical Reviews, The Journal of Physical Chemistry C, Journal of Chemical Theory and Computation, Journal of Chemical Information and Modeling, Organometallics, Inorganic Chemistry, Russian Journal of Organic Chemistry, Organic Letters, Chinese journal of chemical physics, Theoretical Chemistry Accounts, ChemPhysChem, Chemical Physics Letters
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Other InterestsTennis, Football, Reading
Publications (361) View all
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Article: Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): Specific hydrogen bonds with guanine
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ABSTRACT: Complexes formed by 6-mer of single-stranded homo-nucleotides and poly(3,4-ethylenedioxythiophene), a π-conjugated polymer, have been investigated from both experimental and theoretical points of view. UV-Vis absorption and circular dichroism spectra indicate that adenine and cytosine homo-nucleotides form stable and compact adducts with the conducting polymer, which are stabilized by non-specific electrostatic interactions. In contrast, complexes involving the guanine homonucleotide are clearly dominated by specific hydrogen bonds. A hierarchical modeling approach has been used to gain some information of the complex formed by the homo-nucleotide of guanine and the polymer at both the molecular and electronic levels. Atomistic molecular dynamics simulations reveal that upon complexation, the B-DNA conformation of the homo-nucleotide unfolds into a completely disordered arrangement, which allows the simultaneous formation of N–HO and N–HS hydrogen bonds, N–Hπ, π–π stacking and electrostatic interactions with the extended polymer molecule. In spite of such variety of interactions, specific hydrogen bonds have been found to be the most abundant and decisive in this complex. This study has been complemented by ab initio and density functional theory calculations to examine the specific interactions between 1-methylguanine and 3,4-ethylene-dioxythiophene (G:EDOT). The energy decomposition analyses performed show that the stability of the different structures is governed by the attractive electrostatic interaction and reveal the reason why the N–HO hydrogen bond is the strongest specific interaction between these two molecules.Soft Matter 07/2011; · 4.39 Impact Factor -
Article: A Donor-Functionalized, Silyl-Substituted Pentadienyllithium: Structural Insight from Experiment and Theory
Chemical Communications 01/2011; 47:6162. · 6.17 Impact Factor -
Article: All-Metal Aromatic Clusters M42– (M = B, Al, and Ga). Are π-Electrons Distortive or Not?
Physical Chemistry Chemical Physics 01/2011; 13:20673. · 3.57 Impact Factor -
Article: Organomagnesium Clusters: Structure, Stability, and Bonding in Archetypal Models
J. Organomet. Chem. 01/2011; 696:4104. -
Article: Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe).
Chemistry 03/2010; 16(13):3878. · 5.93 Impact Factor
About
My research interests are mainly focused on theoretical studies of organic and organometallic reaction mechanisms with special emphasis on fullerenes and their reactivity and the analysis of electron delocalization and aromaticity.
