Ikerbasque. Basque Foundation for Science

You are:
  1. Home
  2. Our Researchers

Science in Basque Country

Euskadi - Basque Country
European Commission


2015 Annual Report
2016 Science Report

David Casanova

David Casanova

Ikerbasque Research Fellow

  • Doctor in Chemistry at the Universitat de Barcelona (Spain) in 2006.
  • Fulbright Research Fellowship at the University of California at Berkeley (US), Ramon y Cajal Fellowship at the Universidad Complutense de Madrid and the Universitat de Barcelona (Spain).
  • Research line: (i) Computation of Dye Sensitized Solar Cells; (ii) Theory of the singlet fission process for solar energy production; (iii) development and implementation of excited states electronic structure methods; and (iv) electronic structure symmetry properties.
  • UPV/EHU, Polymer Science & Technology Department.



P. Alam, S. Dash, C. Climent, G. Kaur, A. R. Choudhury, D. Casanova, P. Alemany, R. Choudhury, I. R. Laskar (2017)
'Aggregation Induced Emission' Active Iridium(III) Complexes with Applications in Mitochondrial Staining
RSC Advances

R. Long, D. Casanova, W.H. Fang, O. V. Prezhdo (2017)
Donor-Acceptor Interaction Determines the Mechanism of Photo-Induced Electron Injection from Graphene Quantum Dots into TiO2: ?-Stacking Supersedes Covalent Bonding
Journal of the American Chemical Society


David Casanova, Anna I. Krylov (2016)
Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
Journal of Chemical Physics

A. Prlj, M. E. Sandoval-Salinas, D. Casanova, D. Jacquemin, C. Corminboeuf (2016)
Low-Lying pipi* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
Journal of Chemical Theory and Computation

D. Casanova, A. J. M. Matxain, J. M. Ugalde (2016)
lasmonic Resonances in the Al?13 Cluster: Quantification and Origin of Exciton Collectivity
Journal of Physical Chemistry C

S. Das, T. S. Herng, J. L. Zafra, P. Mayorga Burrezo, M. Kitano, M. Ishida, T. Y. Gopalakrishna, P. Hu, A. Osuka, J. Casado, J. Ding, D. Casanova, J. Wu (2016)
Fully-fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters
Journal of the American Chemical Society

E. Matito, D. Casanova, X. Lopez, J. M. Ugalde (2016)
Exact exchange–correlation functional for the infinitely stretched hydrogen molecule
Theoretical Chemistry Accounts

X. Feng, D. Casanova, A. I. Krylov (2016)
Intra- and Inter-Molecular Singlet Fission in Covalently Linked Dimers
Journal of Physical Chemistry C

R. Huang, H. Phan, T. S. Herng, P. Hu, W. Zeng, S. Q. Dong, S. Das, Y. Shen, J. Ding, D. Casanova, J. Wu (2016)
Higher order pi-conjugated polycyclic hydrocarbons with open-shell singlet ground state: nonazethrene versus nonacene
Journal of the American Chemical Society

C. Climent, A. Carreras, P. Alemany, D. Casanova (2016)
A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects
Chemical Physics Letters

P. Alam, C. Climent, G. Kaur, D. Casanova, A. R. Choudhury, A. Gupta, P. Alemany, I. R. Laska (2016)
Exploring the origin of ‘Aggregation-Induced Emission’ activity and mechanofluorochromism in organometallic iridium(III) cationic complexes: influence of counter ions
Cryst. Growth Des


Y. Shao et al. (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics

David Casanova (2015)
Theoretical investigations of the perylene electronic structure: monomer, dimers, and excimers
International Journal of Quantum Chemistry

O. Varnavski, N. Abeyasinghe, J. Aragó, J.J. Serrano-Pérez, E. Ortí, J.T. López, K. Takimiya, D. Casanova, J. Casado, T. Goodson III (2015)
High yield of triplet generation via intramolecular singlet exciton fission in a quinoidal bithiophene
Journal of Physical Chemistry Letters

David Casanova (2015)
Bright Fission: Singlet Fission into a Pair of Emitting States
Journal of Chemical Theory and Computation

A. V. Luzanov, D. Casanova, X. Feng, A. I. Krylov (2015)
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
Journal of Chemical Physics

C. D. Cruz, P. R. Christensen, E. L. Chronister, D. Casanova, M. O. Wolf, C. J. Bardeen (2015)
Sulfur-bridged terthiophene dimers: how sulfur oxidation state controls inter-chromophore electronic coupling
Journal of the American Chemical Society


Casanova, David (2014)
Electronic Structure Study of Singlet Fission in Tetracene Derivatives
Journal of Chemical Theory and Computation

Casanova, David (2014)
How much tetraradical character is present in the Si6Ge9 cluster?
Journal of Computational Chemistry

Casanova, David (2014)
Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach
The Journal of Chemical Physics

P. Alam, P. Das, C. Climent, M. Karanam, D. Casanova,c A. R. Choudhury, P. Alemany, N. R. Jana and I. R. Laskar (2014)
Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(III) complex: micellar encapsulated probe in cellular imaging
Journal of Materials Chemistry C

C. Climent, P. Alemany, D. Lee, J. Kim and D. Casanova (2014)
Optical Properties of 4?Bromobenzaldehyde Derivatives in Chloroform Solution
The Journal of Physical Chemistry A

C. Climent, L. Cabau, D. Casanova, P. Wang, E. Palomares (2014)
Molecular Dipole, Dye Structure and Electron Lifetime Relationship in Efficient Dye Sensitized Solar Cells Based on Donor-?-Acceptor Organic Sensitizers
Organic Electronics

P. Alam, G. Kaur, C. Climent, S. Pasha, D. Casanova, P. Alemany, A.R. Choudhury, I.R. Laskar (2014)
New ‘Aggregation Induced Emission (AIE)’ Active Cyclometalated Iridium(III) Based Fluorescent Sensors: High Sensitivity for Mercury(II) Ions
Dalton Transactions

A. Falceto, D. Casanova, P. Alemany, S. Alvarez (2014)
Distortions of ?-Coordinated Arenes with Anionic Character
Chemistry – A European Journal

S. Alvarez, B. Menjón, A. Falceto, D. Casanova, P. Alemany (2014)
Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measure Analysis
Inorganic Chemistry


Clàudia Climent, David Casanova (2013)
Electronic structure calculations for the study of D-pi-A organic sensitizers: Exploring polythiophene linkers
Chemical Physics

Congresses, Proceedings & Scientific meetings

  • Computational tools for the electronic structure study of singlet fission. David Casanova
    Singlet Fission Workshop (2014) Congress
    Lyons, Colorado (USA) (Poster)
  • Singlet fission for solar energy conversion. A theoretical insight. David Casanova
    Quantum Days in Bilbao (2014) Congress
    BCAM (Bilbao) (Invited talk)
Release performed by ecmware
We use cookies of our own and of third parties to improve our services and to be able to offer you, by means of web browsing analysis, the best options.
If you continue browsing, we assume that you agree to their use. For further information, please click here.