Computational and Theoretical Chemistry

First-principles methods to study electronic properties of molecules, aggregates or molecular systems of biological interest

Q3 Computational Chemistry

This theoretical research line focuses on the methodological development and practical application of first-principles methods to the study of the electronic properties at the molecular level of nanoscale and biochemical systems of both inorganic and organic nature.

Specific topics

  • Developments in density functional theory, time dependent density functional theory and reduced density matrix functional theory.
  • Theory of the singlet fission process for solar energy production.
  • Chirality-induced spin selectivity and chirality transfer in plasmonic nanocomposites.
  • Subnanocluster structure and reactivity.

Related publications

  1. Scientific article 1 Reversible spin-optical interface in luminescent organic radicals
    S. Gorgon, K. Lv, J. Grune, B. H. Drummond, W. K. Myers, G. Londi, G. Ricci, D. Valverde, C. Tonnele, P. Murto, A. S. Romanov, D. Casanova, V. Dyakonov, A. Sperlich, D. Beljonne, Y. Olivier, F. Li, R. H. Friend, and E. W. Evans
    Nature 620, 538 (2023).
  2. Scientific article 2 A single-crystal monomer to single-crystal polymer reaction activated by a triplet excimer in a zipper mechanism
    L. Long, S. M. Rivero, F. Sun, D. Wang, D. Chekulaev, C. Tonnele, D. Casanova, J. Casado, and Y. Zheng
    Angew. Chem.-Int. Edit. 62, (2023).
  3. Scientific article 3 Theoretical studies of furan and thiophene nanothreads: structures, cycloaddition barriers, and activation volumes
    B. Chen, V. H. Crespi, and R. Hoffmann
    J. Am. Chem. Soc. 144, 9044 (2022).
  4. Scientific article 4 Near-unity triplet generation promoted via spiro-conjugation
    M. Lv, X. Lu, Y. Jiang, M. E. Sandoval-Salinas, D. Casanova, H. Sun, Z. Sun, J. Xu, Y. Yang, and J. Chen
    Angew. Chem.-Int. Edit. 61, e202113190 (2022).
  5. Scientific article 5 Guidelines for tuning the excited state Huckel-Baird hybrid aromatic character of pro-aromatic quinoidal compounds
    S. Escayola, C. Tonnele, E. Matito, A. Poater, H. Ottosson, M. Sola, and D. Casanova
    Angew. Chem.-Int. Edit. 60, 10255 (2021).
  6. Scientific article 6 Chemical tuning of exciton versus charge-tansfer excited states in conformationally restricted arylene cages
    T. N. Lewis, C. Tonnele, W. G. Shuler, Z. A. Kasun, H. Sato, A. J. Berges, J. R. Rodriguez, M. J. Krische, D. Casanova, and C. J. Bardeen
    J. Am. Chem. Soc. 143, 18548 (2021).
  7. Scientific article 7 How aromatic are molecular nanorings? The case of a six-porphyrin nanoring
    I. Casademont-Reig, R. Guerrero-Aviles, E. Ramos-Cordoba, M. Torrent-Sucarrat, and E. Matito
    Angew. Chem.-Int. Edit. 60, 24080 (2021).
  8. Scientific article 8 Enantiospecific response in cross-polarization solid-state nuclear magnetic resonance of optically active metal organic frameworks
    E. San Sebastian, J. Cepeda, U. Huizi-Rayo, A. Terenzi, D. Finkelstein-Shapiro, D. Padro, J. I. Santos, J. M. Matxain, J. M. Ugalde, and V. Mujica
    J. Am. Chem. Soc. 142, 17989 (2020).
  9. Scientific article 9 An ideal spin filter: long-range, high-spin selectivity in chiral helicoidal 3-dimensional metal organic frameworks
    U. Huizi-Rayo, J. Gutierrez, J. M. Seco, V. Mujica, I. Diez-Perez, J. M. Ugalde, A. Tercjak, J. Cepeda, and E. San Sebastian
    Nano Lett. 20, 8476 (2020).
  10. Scientific article 10 Continuous symmetry measures: a new tool in quantum chemistry
    P. Alemany, D. Casanova, S. Alvarez, C. Dryzun, and D. Avnir
    Rev. Comput. Chem. 30, 289 (2017).