Kimika Konputazionala eta Teorikoa

Interes biologikoko molekulen, agregatuen edo sistema molekularren propietate elektronikoak aztertzeko lehen-printzipio metodoak

Q3 Computational Chemistry

Ikerketa-lerro teoriko honek lehen-printzipiotako metodoen garapen metodologikoa eta aplikazio praktikoa ditu ardatz, nanoeskalako sistemen eta sistema biokimikoen (ez-organikoak nahiz organikoak) molekula-mailako propietate elektronikoak aztertzeko.

Gai zehatzak

  • Dentsitate-funtzionalaren teorian, denboraren araberako dentsitate-funtzionalaren teorian eta dentsitate murriztuko matrizearen funtzionalaren teorian egindako garapenak.
  • Singlet fisio prozesuaren teoria, eguzki energia sortzeko.
  • Kiralitateak eragindako spin-selektibitatea eta nanokonposite plasmonikoetan kiralitate-transferentzia.
  • Nanokluster-azpikoen egitura eta erreaktibotasuna.

Erlazionatutako argitalpenak

  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).