Lista de Publicações       (última atualização em 21/Dez/2013)

  1. "One- and two-photon absorption of fluorescein dianion in water: A study using S-QM/MM methodology and ZINDO method", D.L. Silva, R.C. Barreto, E.G. Lacerda Jr., K. Coutinho, S. Canuto, Spectrochim. Acta A 119 (2014) 63-75. DOI: 10.1016/j.saa.2013.04.035 Arquivo PDF
  2. "Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment", R. M. Gester, C. Bistafa, H. C. Georg, K. Coutinho, S. Canuto, Theor. Chem. Acc. 133 (2014) 1424. DOI 10.1007/s00214-013-1424-y Arquivo PDF
  3. "Optical characterization of Prodan aggregates in water medium", C. C. Vequi-Suplicy, K. Coutinho, M. T. Lamy, Phys. Chem. Chem. Phys., 15 (2013) 11800. DOI: 10.1039/c3cp51776d Arquivo PDF
  4. "Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents" G. Colherinhas, T. Fonseca, M. Castro, K. Coutinho, S. Canuto, J. Chem. Phys. 139 (2013) 094502. DOI: 10.1063/1.4819694 Arquivo PDF
  5. "Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol", B. J. C. Cabral, K. Coutinho, S. Canuto, J. Chem. Phys., 138 (2013) 225102. DOI: 10.1063/1.4808177 Arquivo PDF
  6. "Electron collisions with the HCOOH...(H2O)n complexes (n=1, 2) in liquid phase: the influence of microsolvation on the π* resonance of formic acid", T. Freitas, K. Coutinho, M. Varella, M. Lima, S. Canuto, M. Bettega, J. Chem. Phys. 138 (2013) 174307. DOI: 10.1063/1.4803119 Arquivo PDF
  7. "Different structures give similar vibrational spectra: The case of OH− in aqueous solution". P. D. Mitev, P. A. Bopp, J. Petreska, K. Coutinho, H. Ågren, L. Pejov, K. Hermansson, J. Chem. Phys. 138, 064503 (2013). DOI: 10.1063/1.4775589 Arquivo PDF
  8. "Ionization of chlorophyll-c(2) in liquid methanol", P. Jaramillo, K. Coutinho, B. J. C. Cabral, S. Canuto, Chem. Phys. Lett. 546, 67-73 (2012). DOI: 10.1016/j.cplett.2012.07.040 Arquivo PDF
  9. "Theoretical study of the absorption and nonradiative deactivation of 1-nitronaphthalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects", Y. Orozco-Gonzalez, K. Coutinho, J. Peon, S. Canuto, J. Chem. Phys. 137, 054307 (2012). DOI: 10.1063/1.4738757
  10. "Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach", M. V. A. Damasceno, B. J. C. Cabral, K. Coutinho, Theor. Chem. Acc. 131, 1214-1–1214-14 (2012). DOI: 10.1007/s00214-012-1214-y.
  11. "Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment", L. Modesto-Costa, K. Coutinho, P. K. Mukherjee, S. Canuto, Chem. Phys. Lett. 533, 25–29 (2012). DOI:10.1016/j.cplett.2012.02.068
  12. "Molecular Dynamics Investigations of Prodan in a DLPC Bilayer", W. Nitschke, C. Vequi-Suplicy, K. Coutinho, H. Stassen, J. Phys. Chem. B, 116, 2713–2721 (2012). DOI: 10.1021/jp2085582
  13. "Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol", P. Jaramillo, K. Coutinho, B.J.C. Cabral, S. Canuto, Chem. Phys. Lett. 516, 250-253 (2011). DOI:10.1016/j.cplett.2011.10.016
  14. "A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals", L.B.A. Oliveira, T.L. Fonseca, K. Coutinho, S. Canuto, Chem. Phys. Lett. 514, 251–256 (2011). DOI:10.1016/j.cplett.2011.08.056
  15. "Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water" V. Manzoni, M. L. Lyra, K. Coutinho, S. Canuto, J. Chem. Phys. 135, 144103(1) –144103(10) (2011). DOI:10.1063/1.3644894
  16. "Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na-2 in liquid helium", L. Modesto-Costa, K. Coutinho, P. K. Mukherjee, S. Canuto, Phys. Rev. A, 83, 042515-1–042515-6 (2011). DOI: 10.1103/PhysRevA.83.042515
  17. "Electronic properties of a methane-water solution", M. P. S. Mateus, N. Galamba, B. J. C. Cabral, K. Coutinho, S. Canuto, Chem. Phys. Lett., 506, 183–189 (2011). DOI:10.1016/j.cplett.2011.03.013
  18. "Excited state electronic polarization and reappraisal of the n-pi* emission of acetone in water", Y. Orozco-González, K. Coutinho, S. Canuto, Chem. Phys. Lett. 499, 108–112 (2010). DOI:10.1016/j.cplett.2010.09.033
  19. "Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water", D. L. Silva, K. Coutinho, S. Canuto, Molecular Phys., 108, 3125-3130 (2010). DOI: 10.1080/00268976.2010.497779
  20. "Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies", V. Manzoni, M. L. Lyra, R. M. Gester, K. Coutinho, S. Canuto, Phys. Chem. Chem. Phys. 12, 14023-14033 (2010). DOI: 10.1039/c0cp00122h
  21. "Continuum, Discrete, and Explicit Solvation Models for Describing the Low-Lying Absorption Spectrum of the Pterin Acid in Aqueous Environment", P. Jaramillo, K. Coutinho, S. Canuto, Int. J. Quantum Chem., 110, 2371-2377 (2010). DOI 10.1002/qua.22591
  22. "Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach", B. J. C. Cabral, K. Coutinho, S. Canuto, Chem. Phys. Lett., 495, 40-45 (2010). DOI: 10.1016/j.cplett.2010.06.040
  23. "Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments", H. Pasalic, A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. C. Georg, T. F. Moraes, K. Coutinho, S. Canuto, H. Lischka, J. Comp. Chem., 31, 2046-2055 (2010), DOI: 10.1002/jcc.21491
  24. "Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion", S. Canuto, K. Coutinho, B.. J. C. Cabral, V. G. Zakrzewski, J. V. Ortiz, J. Chem. Phys. 132, 214507 (2010). DOI: 10.1063/1.3431081
  25. "Hydrogen bond interactions between acetone and supercritical water", T. L. Fonseca, K. Coutinho, S. Canuto, Phys. Chem. Chem. Phys, 12, 6660-6665 (2010), DOI: 10.1039/b926527a
  26. "Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches", J. Kongsted, B. Mennucci, K. Coutinho, S. Canuto, Chem. Phys. Lett. 484, 185-191 (2010). DOI:10.1016/j.cplett.2009.11.026
  27. "Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment", P. Jaramillo, K. Coutinho, S. Canuto, J. Phys. Chem. A 113, 12485-12495 (2009). DOI 10.1021/jp903638n
  28. "Synthesis, mechanism of formation, and molecular orbital calculations of arylamidoximes", R. M. Srivastava, M. C. Pereira, W. W. M Faustino, K. Coutinho, J. V. Anjos, S. J. Melo, Monatshefte Fur Chemie 140, 1319-1324 (2009). DOI 10.1007/s00706-009-0186-7
  29. "Dipole polarizability and Rayleigh light scattering by the hydrated electron", T. L. Fonseca, M. A. Castro, B. C. Cabral, K. Coutinho, S. Canuto, Chem. Phys. Lett. 481, 73 (2009). DOI:10.1016/j.cplett.2009.09.048
  30. "Polarization and spectral shift of benzophenone in supercritical water", T. Fonseca, H. C. Georg, K. Coutinho, S. Canuto, J. Phys. Chem A. 113, 5112 (2009). DOI: 10.1021/jp809694w
  31. "Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo - quantum mechanics model.", P. Jaramillo, P. Pérez, P. Fuentealba, S. Canuto, K. Coutinho, J. Phys. Chem. B 113, 4314-4322 (2009). DOI: 10.1021/jp808210y
  32. "Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π-π* transition", R. C. Barreto, K. Coutinho, H. C. Georg, S Canuto, Phys. Chem. Chem. Phys. 11, 1388-1396 (2009). DOI: 10.1039/b816912h
  33. "Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach" R. A. Mata, B. J. C. Cabral, C. Millot, K. Coutinho, S. Canuto, J. Chem. Phys. 130, 014505-1 − 014505-8 (2009). DOI: 10.1063/1.3054184
  34. "The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization", T. L. Fonseca, K. Coutinho, S. Canuto, J. Chem. Phys. 129, 034502-1 − 034502-9 (2008). DOI: 10.1063/1.2951995
  35. "Polarization and solvatochromic shift of ortho-betaine in water", T. L. Fonseca, K. Coutinho, S. Canuto, Chem. Phys. 349, 109–114 (2008). Arquivo PDF
  36. "Analyzing the n-p* electronic transition of formaldehyde in water. A sequential Monte Carlo/time-dependent density functional theory", T.  Malaspina, K. Coutinho, S. Canuto, J. Brazilian Chem. Soc.  19, 305-311  (2008). Arquivo PDF
    "Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach", T. S. Almeida, K. Coutinho, B. J. C. Cabral and S. Canuto, J. Chem. Phys. 128, 014506-01- 014506-9 (2008).  Arquivo PDF
  37. "An efficient statistically converged average configuration for solvent effects",  K. Coutinho, H. C. Georg, T. L. Fonseca, V. Ludwig and S. Canuto, Chem. Phys. Lett. 437, 148-152 (2007).  Arquivo PDF
  38.  "A Monte Carlo - quantum mechanics study of the lowest n-p* and p-p* states of uracil in water", V. Ludwig, K. Coutinho and S. Canuto, Phys. Chem. Chem. Phys. 9, 4907-4912 (2007). Arquivo PDF
  39. "Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization", H. C. Georg, K. Coutinho and S. Canuto, J. Chem. Phys. 126, 34507 (2007).   Arquivo PDF
  40. "Probing supercritical water with the n-p* transition of acetone: A Monte Carlo/quantum mechanics study", T. L. Fonseca, K. Coutinho and S. Canuto, J. Chem. Phys. 126, 34508 (2007).  Arquivo PDF
  41. “Isotropic and Anisotropic NMR Chemical Shifts in Liquid Water: A Sequential QM/MM Study", E. E. Fileti, H. C. Georg, K. Coutinho and S. Canuto,  J. Braz. Chem. Soc., 18, 74-84 (2007).  Arquivo PDF
  42. "Converged electronic polarization of acetone in liquid water and the role in the n-p* transition", H. C. Georg, K. Coutinho and S. Canuto, Chem. Phys. Lett. 429,  119-123 (2006).  Arquivo PDF
  43. "Theoretical Electronic Spectra of 2-Aminopurine in Vapor and in Water" A. C. Borin, L. Serrano-Andrés, V. Ludwig, K. Coutinho, and S. Canuto. Int. J. Quantum Chem. 106, 2564-2577 (2006).  Arquivo PDF
  44. "Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyridine in Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study.", M. C. P. Lima, K. Coutinho, W. R. Rocha  and Sylvio Canuto, J. Phys. Chem. A 110, 7253-7261 (2006).  Arquivo PDF
  45. "A Sequential Monte Carlo Quantum Mechanics Study of The Hydrogen-Bond Interaction and The Solvatochromic Shift Of The n–p* Transition of Acrolein in Water", Herbert C. Georg, Kaline Coutinho, Sylvio Canuto, J. Chem. Phys. 123, 124307-1124307-8  (2005). Arquivo PDF
  46. "A look inside the cavity of hydrated a-cyclodextrin: A computer simulation study", H. C. Georg, K. Coutinho, S. Canuto, Chem. Phys. Lett. 413, 16-21 (2005).  Arquivo PDF
  47. "The dipole polarizability of F(-) in aqueous solution. a sequential Monte Carlo/quantum mechanics study" S. Canuto, K. Coutinho, P. K. Mukherjee Adv. Quantum Chem. 48, 141-150 (2005).   Arquivo PDF
  48. "The relative stability of the two isomers of AlP3", T. Malaspina, K. Coutinho, S. Canuto, Chem. Phys. Lett. 411, 14-17 (2005).   Arquivo PDF
  49. "Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation", R. Rivelino, B. J. C. Cabral, K. Coutinho, S. Canuto, Chem. Phys. Lett. 407, 13-17 (2005).  Arquivo PDF
  50. "Can larger dipoles solvate less? solute-solvent hydrogen bond and the differential solvation of phenol and phenoxy", K.  Coutinho, B. J. C. Cabral, and S. Canuto, Chem. Phys. Lett., 399,  534-538 (2004).  Arquivo PDF
  51. "Sequential classical-quantum description of the absorption spectrum of the hydrated electron", V. Ludwig, K. Coutinho and S. Canuto, Phys. Rev. B, 70, 214110-4 (2004).  Arquivo PDF
  52. "Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water?", E. E. Fileti, K. Coutinho and S. Canuto, Adv. Quantum Chem. 47, 51-63 (2004).  Arquivo PDF
  53. "Solute Relaxation on the Solvatochromism of Ortho-Betaine Dye. A Sequential Monte Carlo - Quantum Mechanics Study", M. Z. Hernandes, R. Longo, K. Coutinho and S. Canuto, Phys. Chem. Chem. Phys. 6, 2088-2092 (2004).  Arquivo PDF
  54. "Conformational Stability of Furfural in Aqueous Solution: The Role of Hydrogen Bonding", R. Rivelino, S. Canuto and K. Coutinho,  Brazilian J. Phys., 34, 84-89 (2004).  Arquivo PDF
  55. "Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair", K. Coutinho, V. Ludwig and S. Canuto, Phys. Rev. E 69, 619021-7 (2004).  Arquivo PDF
  56. “Solvent Effects on the Energetics of the Phenol O-H bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile”, R. C. Guedes, K. Coutinho, B. J. C. Cabral, S. Canuto, C. F. Correia, R. M. B. dos Santos and J. A. M. Simões, J. Phys. Chem. A, 107, 9197 -9207 (2003).  Arquivo PDF
  57. “Electronic Polarization of 1H-Benzotriazole in Water. Ground and First Excited State Dipole Moments”, V. Ludwig, K. Coutinho, A. C. Borin and S. Canuto, Int. J. Quantum Chem, 95, 57-39 (2003).  Arquivo PDF
  58. “Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment”, E. E. Fileti, K. Coutinho, T. Malaspina and S. Canuto, Phys. Rev. E, 67, 61504-7 (2003).  Arquivo PDF
  59. “The sequential Monte Carlo-quantum Mechanics Methodology. Application to the Solvent Effects in the Stokes Shift of Acetone in Water”, K. Coutinho e S. Canuto, J. Mol. Structure (Theochem), 632, 235-246 (2003).  Arquivo PDF
  60. “Differential hydration of phenol and phenoxy radical and the energetics of the phenol O-H bond in solution”, R. C. Guedes, K. Coutinho, B. J. Costa Cabral and S. Canuto, J. Phys. Chem B. 107, 4304-4310 (2003).  Arquivo PDF
  61. “Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments”,  K. Coutinho, R. C. Guedes, B. J. Costa Cabral and S. Canuto, Chem. Phys. Let., 369, 345-53 (2003).  Arquivo PDF
  62. "A Monte Carlo-Quantuum Mechanics Study of the Sollvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water", R. Rivelino, K. Coutinho and S. Canuto, J. Phys. Chem. B, 106, 12317-22 (2002).  Arquivo PDF
  63. "New Developments in Monte Carlo/Quantum Mechanics Methodology. The Solvatochromism of -Carotene in Different Solvents", S. Canuto, K. Coutinho and D. Trzesniak, Adv. Quantum Chem. 41, 161-83 (2002).  Arquivo PDF
  64. "Theoretical Study of the Hydrogen Bond Interaction Between Methylene Blue and Water and Possible Role on Energy transfer for Photodynamics", A. D. Quintão, K. Coutinho and S. Canuto, Int. J. Quantum Chem. 90, 634-9 (2002). Arquivo PDF
  65. "Ab initio Calculation of Hydrogen Bonds in Liquid. A Sequential Monte Carlo Quantum Mechanics Study of Pyridine in Water", T. Malaspina, K. Coutinho and S. Canuto, J. Chem. Phys. 117, 1692-9 (2002). Arquivo PDF
  66. "Solvent Effects on the Electronic Absorption Spectrum of Formamide Studied by Sequential Monte Carlo/Quantum Mechanical Approach", W. R. Rocha, V. M. Martins, K. Coutinho and S. Canuto Theor. Chem. Acc. 108, 31-7 (2002). Arquivo PDF
  67. "The Electronic Spectrum of N-Methylacetamide in Aqueous Solution: A sequential Monte Carlo/Quantum Mechanics Study", W. R. Rocha, Katia J. de Almeida, K. Coutinho and S. Canuto, Chem. Phys. Let., 345, 171-8 (2001). Arquivo PDF
  68. "A Monte Carlo - Quantum Mechanical Study of the Solvatochromism of Pyrimidine in Water and in Carbon Tetrachloride", K. J. de Almeida, K. Coutinho, W. B. de Almeida, W. R. Rocha and S. Canuto, Phys. Chem. Chem. Phys. 3, 1583-7 (2001).  Arquivo PDF
  69. "An Efficient Quantum Mechanical/Molecular Mechanics Monte Carlo Simulation of Liquid Water", W. R. Rocha, K. Coutinho, W. B. de Almeida and S. Canuto, Chem. Phys. Lett., 335, 127-33 (2001). Arquivo PDF
  70. "A Monte Carlo-Quantum Mechanics Study of the Spectroscopic Properties of Molecules in Solution", K. Coutinho, N. Saavedra, A. Serrano and S. Canuto, Theochem J. Mol. Struct., 539, 171-9 (2001). Arquivo PDF
  71. "Solvent Effects in Emission Spectroscopy. A Monte Carlo-Quantum Mechanics Study of the n * Shift of Formaldehyde in Water", K. Coutinho and S. Canuto, J. Chem. Phys., 113, 9132-9 (2000). Arquivo PDF
  72. "Including Dispersion in CI-Singles Calculations for the Spectroscopy of Chromophores in Solution", S. Canuto, K. Coutinho and M. C. Zerner, J. Chem. Phys., 112, 7293-9 (2000). Arquivo PDF
  73. "A Monte Carlo-Quantum Mechanics Study of the Solvatochromic Shifts of the Lowest Transition of Benzene", K. Coutinho, S. Canuto and M. C. Zerner, J. Chem. Phys., 112, 9874-80 (2000) Arquivo PDF
  74. "From Hydrogen Bond to Bulk: Solvation Analysis of the n * Transition of Formaldehyde in Water", S. Canuto and K. Coutinho, Int. J. Quantum Chem., 77, 192-8 (2000). Arquivo PDF
  75. "Theoretical Analysis of the Hydrogen Bond Interaction Between Acetone and Water", K. Coutinho, N. Saavedra and S. Canuto; Theochem J. Mol. Structure, 466, 69-75 (1999).  Arquivo PDF
  76. "Sampling Configurations in Monte Carlo Simulations for Quantum Mechanical Studies of Solvent Effects", K. Coutinho, M. J. de Oliveira e S. Canuto; Int. J. Quantum Chem., 66, 249-53 (1998). Arquivo PDF
  77. "Calculation of the Absorption Spectrum of Benzene in Condensed Phase. A Study of the Solvent Effects", K. Coutinho , S. Canuto and M. C. Zerner; Int. J. Quantum Chem., 65, 885-91 (1997).  Arquivo PDF
  78. "Hydrophobic Interaction and Solvatochromic Shift of Benzene in Water", S. M. Urahata, K. Coutinho and S. Canuto; Chem. Phys. Lett., 274, 269-74 (1997).  Arquivo PDF
  79. "Calculation of Spectroscopic Shifts of Non-polar Molecules Upon Solvation Using QM/MM and Reaction Field QM Methods", S. Canuto, K. Coutinho and M. C. Zerner; Pap. Am. Chem. S., 214, 221-2 (1997). 
  80. "Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach", S. Canuto and K. Coutinho; Adv. Quantum Chem., 28, 90-107 (1997). 
  81. "Cluster Calculation of the Electronic Structure of K3C60", K. Coutinho , S. Canuto, R. Mota and A. Fazzio; Mod. Phys. Lett. B, 9, 95-101 (1995).
  82. "Estudo Teórico de Espectroscopia de Absorção de Líquidos Moleculares", K. Coutinho and S. Canuto; edição especial - 150 Anos do Nascimento de Boltzmann - Química Nova, 17, 480-2 (1994).
  83. "Partial and Random Lattice Covering Times in Two Dimensions", K. Coutinho, M. D. Coutinho-Filho, M. A. F. Gomes and A. M. Nemirovsky; Phys. Rev. Lett, 72, 3745-9 (1994).  Arquivo PDF
  84. "Dynamical Scaling in Fragmentation", K. Coutinho, S. K. Adhikari and M. A. F. Gomes; J. Appl. Phys., 74, 7577-87 (1993).
  85. "Theoretical Description of the Absorption Spectra of Solid and Liquid Benzene", K. Coutinho and S. Canuto; Theochem J. Mol. Structure, 287, 99-106 (1993). 
  86. "Simulation Studies of Self-replicating Oligoribotides, with a Proposal for the Transition to a Peptide-assisted Stage", R. Ferreira and K. Coutinho; J. Theor. Biol. , 164, 291-305 (1993).  Arquivo PDF
  87. "Robust Scaling in Fragmentation from d= 1 to 5", K. Coutinho, M. A. F. Gomes and S. K. Adhikari; Europhys. Lett , 18, 119-24 (1992).

 
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