Manuela Merchan

Articles in Scholarly Journals [Incomplete List]

  1. Quantum chemical study on the population of the lowest triplet state of psoralen
    Chemical Physics Letters, vol. 434, no. 1-3, pp. 107–110, 2007
  2. A Three-State Model for the Photophysics of Adenine
    Chemistry - A European Journal, vol. 12, no. 25, pp. 6559–6571, 2006
  3. Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer
    Chemical Physics Letters, vol. 418, no. 4-6, pp. 569–575, 2006
  4. The Journal of Physical Chemistry B, vol. 110, no. 21, pp. 10234–10235, 2006
  5. Journal of Physical Chemistry B, vol. 110, no. 48, pp. 24734–24739, 2006
  6. Journal of Physical Chemistry A, vol. 110, no. 50, pp. 13584–13590, 2006
  7. Journal of Physical Chemistry B, vol. 110, no. 51, pp. 26471–26476, 2006
  8. A theoretical insight into the photophysics of psoralen
    The Journal of Chemical Physics, vol. 124, no. 12, p. 124502, 2006
  9. Ab initio determination of the ionization potentials of DNA and RNA nucleobases
    The Journal of Chemical Physics, vol. 125, no. 8, p. 084302, 2006
  10. Toward the understanding of DNA fluorescence: The singlet excimer of cytosine
    The Journal of Chemical Physics, vol. 125, no. 23, p. 231102, 2006
  11. Adenine and 2-aminopurine: Paradigms of modern theoretical photochemistry
    Proceedings of the National Academy of Sciences, vol. 103, no. 23, pp. 8691–8696, 2006
  12. Computation of conical intersections by using perturbation techniques
    The Journal of Chemical Physics, vol. 122, no. 10, p. 104107, 2005
  13. The Journal of Physical Chemistry A, vol. 109, no. 29, pp. 6597–6605, 2005
  14. Journal of the American Chemical Society, vol. 127, no. 6, pp. 1820–1825, 2005
  15. Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion
    ChemPhysChem, vol. 6, no. 3, pp. 503–510, 2005
  16. A Theoretical Study on the Low-Lying Excited States of 2,2':5',2''-Terthiophene and 2,2':5',2'':5'',2'''-Quaterthiophene
    ChemPhysChem, vol. 6, no. 7, pp. 1357–1368, 2005
  17. Quantum chemistry of the excited state: 2005 overview
    Journal of Molecular Structure: THEOCHEM, vol. 729, no. 1-2, pp. 99–108, 2005
  18. A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from p,p[sup *] triplet donors to 1,3,5,7-cyclooctatetraene
    The Journal of Chemical Physics, vol. 120, no. 3, p. 1208, 2004
  19. The electronic spectra of aryl olefins: A theoretical study of phenylacetylene
    The Journal of Chemical Physics, vol. 119, no. 8, p. 4294, 2003
  20. A theoretical analysis of the excited states in 2-benzoylthiophene
    Molecular Physics, vol. 101, no. 13, pp. 1977–1982, 2003
  21. The Low-Lying Excited States of 2,2'-Bithiophene: A Theoretical Analysis
    ChemPhysChem, vol. 4, no. 12, pp. 1308–1315, 2003
  22. An Ab Initio Study on the Mechanism of the Atmospheric Reaction NH2+O3?H2NO+O2
    ChemPhysChem, vol. 4, no. 4, pp. 366–372, 2003
  23. Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 110, no. 3, pp. 224–232, 2003
  24. Journal of the American Chemical Society, vol. 125, no. 27, pp. 8108–8109, 2003
  25. The Journal of Physical Chemistry A, vol. 107, no. 36, pp. 6995–7003, 2003
  26. The Journal of Physical Chemistry A, vol. 107, no. 28, pp. 5472–5478, 2003
  27. The Journal of Physical Chemistry A, vol. 106, no. 4, pp. 631–640, 2002
  28. Journal of the American Chemical Society, vol. 124, no. 46, pp. 13770–13789, 2002
  29. Theoretical characterization of the lowest-energy absorption band of pyrrole
    The Journal of Chemical Physics, vol. 116, no. 17, p. 7526, 2002
  30. On the absorbance changes in the photocycle of the photoactive yellow protein: A quantum-chemical analysis
    Proceedings of the National Academy of Sciences, vol. 98, no. 8, pp. 4299–4304, 2001
  31. The Journal of Physical Chemistry A, vol. 105, no. 15, pp. 3745–3751, 2001
  32. The Journal of Physical Chemistry A, vol. 105, no. 42, pp. 9788–9794, 2001
  33. The Journal of Physical Chemistry A, vol. 105, no. 42, pp. 9664–9673, 2001
  34. Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer
    International Journal of Quantum Chemistry, vol. 84, no. 2, pp. 181–191, 2001
  35. Inorganic Chemistry, vol. 40, no. 14, pp. 3510–3515, 2001
  36. The Journal of Physical Chemistry A, vol. 104, no. 38, pp. 8796–8805, 2000
  37. The Journal of Physical Chemistry A, vol. 104, no. 37, pp. 8593–8599, 2000
  38. Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization
    Proceedings of the National Academy of Sciences, vol. 97, no. 17, pp. 9379–9384, 2000
  39. On the low-lying singlet excited states of styrene: a theoretical contribution
    Physical Chemistry Chemical Physics, vol. 2, no. 10, pp. 2211–2217, 2000
  40. The Journal of Physical Chemistry A, vol. 104, no. 19, pp. 4374–4382, 2000
  41. The Journal of Physical Chemistry A, vol. 104, no. 7, pp. 1608–1616, 2000
  42. The Journal of Physical Chemistry A, vol. 103, no. 28, pp. 5468–5476, 1999
  43. The Journal of Physical Chemistry A, vol. 103, no. 48, pp. 9864–9871, 1999
  44. Theoretical study of the electronic spectrum of magnesium-porphyrin
    The Journal of Chemical Physics, vol. 110, no. 15, p. 7202, 1999
  45. Theoretical study of the electronic spectrum of p-benzoquinone
    The Journal of Chemical Physics, vol. 110, no. 19, p. 9536, 1999
  46. Theoretical spectroscopy of organic systems
    Journal of Molecular Structure: THEOCHEM, vol. 463, no. 1-2, pp. 201–210, 1999
  47. A theoretical study of the electronic spectrum of cis-stilbene
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 55, no. 3, pp. 433–446, 1999
  48. A theoretical study of the electronic spectrum of styrene
    Chemical Physics Letters, vol. 309, no. 5-6, pp. 486–494, 1999
  49. Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory
    Chemical Physics Letters, vol. 295, no. 3, pp. 195–203, 1998
  50. Low-lying singlet and triplet states of all- trans (10-s-cis)-2,4,6,8,10- undecapentaen-1-al: a theoretical determination
    Molecular Physics, vol. 94, no. 1, pp. 189–198, 1998
  51. The Journal of Physical Chemistry A, vol. 102, no. 45, pp. 8979–8987, 1998
  52. Radical cations of non-alternant systems as probes of the Shaik–Pross VB configuration mixing model
    Journal of the Chemical Society, Perkin Transactions 2, no. 3, pp. 463–472, 1997
  53. Ab initio study on the low-lying excited states of retinal
    The Journal of Chemical Physics, vol. 106, no. 3, p. 1112, 1997
  54. A combined theoretical and experimental determination of the electronic spectrum of acetone
    The Journal of Chemical Physics, vol. 104, no. 5, p. 1791, 1996
  55. The Journal of Physical Chemistry, vol. 100, no. 16, pp. 6484–6491, 1996
  56. Applications of level shift corrected perturbation theory in electronic spectroscopy
    Journal of Molecular Structure: THEOCHEM, vol. 388, no. 1-3, pp. 257–276, 1996
  57. A theoretical determination of the electronic spectrum of Methylenecyclopropene
    Theoretica Chimica Acta, vol. 94, no. 3, p. 143, 1996
  58. A theoretical study of the electronic spectrum of terthiophene
    Chemical Physics Letters, vol. 248, no. 5-6, pp. 321–328, 1996
  59. A theoretical study of the dissociation energy of Ni2+ A case of broken symmetry
    Chemical Physics Letters, vol. 252, no. 5-6, pp. 405–414, 1996
  60. Journal of Physical Chemistry, vol. 99, no. 41, pp. 14980–14987, 1995
  61. Journal of the American Chemical Society, vol. 117, no. 11, pp. 3189–3204, 1995
  62. Journal of the American Chemical Society, vol. 116, no. 13, pp. 5927–5936, 1994
  63. Journal of the American Chemical Society, vol. 115, no. 14, pp. 6184–6197, 1993
  64. Journal of Physical Chemistry, vol. 97, no. 37, pp. 9360–9368, 1993
  65. Journal of Physical Chemistry, vol. 92, no. 17, pp. 4853–4859, 1988
  66. Journal of Physical Chemistry, vol. 91, no. 3, pp. 545–551, 1987
  67. Pseudopotential ab initio study of s-complexes between metallic cations and allyl anion: application to propene catalytic partial oxidation mechanism
    Journal of Molecular Catalysis, vol. 36, no. 3, pp. 243–251, 1986