Investigación

• MCSCF determination of the KO molecule ground state. CAS and basis set dependence.
  L. Serrano-Andrés, A. Sánchez de Merás, R. Pou-Amérigo, and I. Nebot-Gil.
  J. Mol. Struct. (Theochem), 254 (1992) 229. Resumen

• A multiconfigurational study of low-lying electronic states of KO.
  L. Serrano-Andrés, A. Sánchez de Merás, R. Pou-Amérigo, and I. Nebot-Gil.
  Chem. Phys., 162 (1992) 321. Resumen

• The chemical bonds in CuH, Cu₂, NiH, and Ni₂ studied with multiconfigurational second order perturbation theory.
  R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.- Å. Malmqvist, and B. O. Roos.
  J. Chem. Phys., 101 (1994) 4893. Resumen ; Artículo completo

• Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. III. First row transition metal atoms.
  R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.- O. Widmark, and B. O. Roos.
  Theor. Chim. Acta, 92 (1995) 149. Resumen

• A theoretical study of the dissociation energy of Ni₂⁺. A case of broken symmetry.
  M. Merchán, R. Pou-Amérigo, and B. O. Roos.
  Chem. Phys. Lett., 252 (1996) 405. Resumen

• Ab-initio study of structural and optical properties of nonstoichiometric alkali metal- oxides.
  V. Bonacic-Koutecky, J. Pittner, R. Pou-Amérigo, and M. Hartmann.
  Z. Phys. D, 40 (1997) 445. Resumen ; Artículo completo

• Flexibility of TTF. A theoretical study.
  R. Viruela, P. M. Viruela, R. Pou-Amérigo, and E. Ortí.
  Synth. Met., 103 (1999) 1991. Resumen

• Theoretical study of the electronic spectrum of p-benzoquinone.
  R. Pou-Amérigo, M. Merchán, and E. Ortí.
  J. Chem. Phys., 110 (1999) 9536. Resumen ; Artículo completo

• pi-Conjugation across the tetrathiafulvalene core: Synthesis of extended tetrathiafulvalene derivatives and theoretical analysis of their unusual electrochemical properties.
  N. Terkia-Derdra, R. Andreu, M. Sallé, E. Levillain, J. Orduna, J. Garín, E. Ortí, R. Viruela, R. Pou-Amérigo, B. Sahraoui, A.Gorgues, J.-F. Favard, and A. Riou.
  Chem. Eur. J., 6 (2000) 1199. Resumen ; Artículo completo

• A theoretical determination of the low-lying electronic states of the p-benzosemiquinone radical anion.
  R. Pou-Amérigo, L. Serrano-Andrés, M. Merchán, E. Ortí, and N. Forsberg.
  J. Am. Chem. Soc., 122 (2000) 6067. Resumen ; Artículo completo

• Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives.
  P. J. Skabara, R. Berridge, K. Prescott, L. M. Goldenberg, E. Ortí, R. Viruela, R. Pou-Amérigo, A. S. Batsanov, J. A. K. Howard, S. J. Coles, and M. B. Hursthouse.
  J. Mater. Chem., 10 (2000) 2448. Resumen ; Artículo completo

• Electrochemical molecular recognition of silver cation by electropolymerised thieno[3',4':5,6][1,4]dithiino[2,3-b]quinoxaline: a joint experimental and theoretical study.
  L. M. Goldenberg, P. J. Skabara, D. M. Roberts, R. Berridge, E. Ortí, P. M. Viruela, and R. Pou-Amérigo.
  J. Mater. Chem., 10 (2000) 2458. Resumen ; Artículo completo

• Electronic spectra of 2,2'-bithiophene and 2,2':5',2''- terthiophene radical cations: A theoretical analysis.
  M. Rubio, E. Ortí, R. Pou-Amérigo, and M. Merchán.
  J. Phys. Chem. A, 105 (2001) 9788. Resumen ; Artículo completo

• Electronic transitions in tetrathiafulvalene and its radical cation: A theoretical contribution.
  R. Pou-Amérigo, E. Ortí, M. Merchán, M. Rubio, and P. M. Viruela.
  J. Phys. Chem. A, 106 (2002) 631. Resumen ; Artículo completo

• Electronic spectra of tetrathiafulvalene and its radical cation: Analysis of the performance of the time-dependent DFT approach.
  R. Pou-Amérigo, P. M. Viruela, R. Viruela, M. Rubio, and E. Ortí.
  Chem. Phys. Lett., 352 (2002) 491. Resumen ; Artículo completo

• Combined spectroelectrochemical and theoretical study of a vinylene-bridged sexithiophene cooligomer: Analysis of the pi-electron delocalization and of the electronic defects generated upon doping.
  J. Casado, L. L. Miller, K. R. Mann, T. M. Pappenfus, Y. Kanemitsu, E. Ortí, P. M. Viruela, R. Pou-Amérigo, V. Hernández, and J. T. López Navarrete.
  J. Phys. Chem. B, 106 (2002) 3872. Resumen ; Artículo completo

• Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study.
  L. Serrano-Andrés, R. Pou-Amérigo, M. P. Fülscher, and A. C. Borin.
  J. Chem. Phys., 117 (2002) 1649. Resumen ; Artículo completo

• Quinonoid oligothiophenes as electron-donor and electron-acceptor materials. A spectroelectrochemical and theoretical study.
  J. Casado, L. L. Miller, K. R. Mann, T. M. Pappenfus, H. Higuchi, E. Ortí, B. Milián, R. Pou-Amérigo, V. Hernández, and J. T. López Navarrete.
  J. Am. Chem. Soc., 124 (2002) 12380. Resumen ; Artículo completo

• Nitro-functionalized oligothiophenes as a novel type of electroactive molecular material: Spectroscopic, electrochemical, and computational study.
  J. Casado, T. M. Pappenfus, L. L. Miller, K. R. Mann, E. Ortí, P. M. Viruela, R. Pou-Amérigo, V. Hernández, and J. T. López Navarrete.
  J. Am. Chem. Soc., 125 (2003) 2524. Resumen ; Artículo completo

• Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene.
  B. Milián, R. Pou-Amérigo, R. Viruela, and E. Ortí.
  Chem. Phys. Lett., 375 (2003) 376. Resumen ; Artículo completo

• The low-lying excited states of 2,2'-bithiophene: A theoretical analysis.
  M. Rubio, M. Merchán, R. Pou-Amérigo, and E. Ortí.
  ChemPhysChem, 4 (2003) 1308. Resumen ; Artículo completo

• On the electron affinity of TCNQ.
  B. Milián, R. Pou-Amérigo, R. Viruela, and E. Ortí.
  Chem. Phys. Lett., 391 (2004) 148. Resumen ; Artículo completo

• A new series of pi-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units: a joint experimental and theoretical study.
  R. Berridge, I. M. Serebryakov, P. J. Skabara, E. Ortí, R. Viruela, R. Pou-Amérigo, S. J. Coles, and M. B. Hursthouse.
  J. Mater. Chem., 14 (2004) 2822. Resumen ; Artículo completo

• A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ).
  B. Milián, R. Pou-Amérigo, R. Viruela, and E. Ortí.
  J. Mol. Struct. (Theochem), 709 (2004) 97. Resumen ; Artículo completo

• The first spiroconjugated TTF- and TCNQ-type molecules: A new class of electroactive systems?
  P. Sandín, A. Martínez-Grau, L. Sánchez, C. Seoane, R. Pou-Amérigo, E. Ortí, and N. Martín.
  Org. Lett., 7 (2005) 295. Resumen ; Artículo completo

• Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion.
  B. Milián, R. Pou-Amérigo, M. Merchán, and E. Ortí.
  ChemPhysChem, 6 (2005) 503. Resumen ; Artículo completo

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