Dr. Marçal Capdevila-Cortada

Present position: Postdoctoral Researcher
Phone: (+34) 977 920 200 (307)
e-mail adress: mcapdevila@iciq.es
Present adress: Institute of Chemical Research of Catalonia (ICIQ), Av. Paisos Catalans 16, 43007, Tarragona

Scientific Positions

B.Sc. in Chemistry.
2002-2007, Universitat de Barcelona.

M.Sc. in Theoretical and Computational Chemistry.
2007-2008, Universitat de Barcelona.
Supervised by Prof. Juan J. Novoa.

T.A. at Physical Chemistry Department.
2008-2009, Universitat de Barcelona.

Ph.D. in Theoretical and Computational Chemistry.
2009-2014, Universitat de Barcelona.
Supervised by Prof. Juan J. Novoa.

Research stays throughout the Ph.D.:
2010 Aug-Nov, University of Utah (Salt Lake City, USA). Supervised by Prof. Joel S. Miller.
2011 Sep-Dec, Université de Strasbourg (Strasbourg, France). Supervised by Prof. Georges Wipff.
2012 Sep-Dec, Georgia Institute of Technology (Atlanta, USA). Supervised by Prof. Jean-Luc Brédas.

Postdoctoral Researcher.
2014-present, Institute of Chemical Research of Catalonia (ICIQ).

Grants, Fellowships, and Awards

- FPU Ph.D. fellowship. Ministry of Education, Spain (2009).
- Grant-in-aid to perform a doctoral research stay. Ministry of Education, Spain (2010).
- Grant-in-aid to perform a doctoral research stay. Ministry of Education, Spain (2011).
- Grant-in-aid to perform a doctoral research stay. Ministry of Education, Spain (2012).
- Juan de la Cierva (Formación) Postdoctoral fellowship. Ministry of Education, Spain (2015).

Publications

14) "Descriptor Analysis in Methanol Conversion on Doped CeO2(111): Guidelines for Selectivity Tuning". Marçal Capdevila-Cortada, Nuria Lopez. ACS Catalysis (2015) DOI: 10.1021/acscatal.5b01427.

13) "Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding". Maria Fumanal, Marçal Capdevila-Cortada, Jordi Ribas-Arino, Juan J. Novoa. Journal of Chemical Theory and Computation (2015) 11, 2651-2660.

12) "Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study". Marçal Capdevila-Cortada, Max Garcia-Melchor, Nuria Lopez. Journal of Catalysis (2015) 327, 58-64.

11) "The nature of the C-Br···Br-C intermolecular interactions found in molcular crystals: A general theoretical-database study". Marçal Capdevila-Cortada, Juan J. Novoa. CrystEngComm (2015) 17, 3354-3365.

10) "The Importance of the Cation-Anion Interactions for the Relative Orientational Preference of Long, Multicenter Carbon-Carbon Bonds: A Case-Study on the π-[TCNB]₂^2- and π-[TCNP]₂^2- Dimers". Marçal Capdevila-Cortada, Joel S. Miller, Juan J. Novoa. Chemistry - A European Journal (2015) 21, 6420-6432. (Cover article).

9) "Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors". Hoa-Lan Vo, Jordan L. Arthur, Marçal Capdevila-Cortada, Saul H. Lapidus, Peter W. Stephens, Juan J. Novoa, Atta M. Arif, Ramneet K. Nagi, Michael H. Bartl, Joel S. Miller. Journal of Organic Chemistry (2014) 79, 8189-8201.

8) "Multistep π-dimerization of heptathienoacene radical cations: a spectro-electrochemical and DFT study". Cristina Capel Ferrón, Marçal Capdevila-Cortada, Russell Balster, Frantisek Hartl, Weijun Niu, Mingqian He, Juan J. Novoa, Juan T. López Navarrete, Víctor Hernández, M. Carmen Ruiz Delgado. Chemistry - A European Journal (2014) 20, 10351-10359.

7) "The Nature of the C-Cl···Cl-C Intermolecular Interactions Found in Molecular Crystals. A General Theoretical-Database Study Covering the 2.75 - 4.0 Å range". Marçal Capdevila-Cortada, Júlia Castelló, Juan J. Novoa. CrystEngComm (2014) 16, 8232-8242.

6) "The Origin of the Room Temperature Stability of [TTF]^·+···[TTF]^·+ Long, Multicenter Bonds Found in Functionalized π-[R-TTF]₂²⁺ Dimers Included in the Cucurbit[8]uril Cavity". Marçal Capdevila-Cortada, Joel S. Miller, Juan J. Novoa. Chemistry - A European Journal (2014) 20, 7784-7795.

5) "Assessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical Ions". Marçal Capdevila-Cortada, Jordi Ribas-Arino, Juan J. Novoa. Journal of Chemical Theory and Computation (2014) 10, 650-658.

4) "Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]^·+···[TTF]^·+ Long, Multicenter Bonds at Room Temperature". Maria Fumanal, Marçal Capdevila-Cortada, Joel S. Miller, Juan J. Novoa. Journal of the American Chemical Society (2013) 135, 13814-13826.

3) "The Nature of the [TTF]^·+···[TTF]^·+ Interactions in the [TTF]₂²⁺ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long Bonds". Marçal Capdevila-Cortada, Juan J. Novoa. Chemistry - A European Journal (2012) 18, 5335-5344.

2) "Substituent and counterion effects on the formation of π-bound dimers from one-electron oxidized end-capped heptathienoacenes". Cristina Capel Ferron, M. Carmen Ruiz Delgado, Victor Hernandez, Juan T. Lopez Navarrete, Barbara Vercelli, Gianni Zotti, Marçal Capdevila Cortada, Juan J. Novoa, Weijun Niu, Mingqian He, Frantisek Hartl. Chemical Communications (2011) 47, 12622-12624.

1) "Unusually Long, Multicenter Cation^δ+···Anion^δ- Bonding Observed for Several Polymorphs of [TTF][TCNE]". Marçal Capdevila-Cortada, Juan J. Novoa, Joshua D. Bell, Curtis E. Moore, Arnold L. Rheingold, Joel S. Miller. Chemistry - A European Journal (2011) 17, 9326-9341. (Cover article).