Publicações - Profa. Kaline Coutinho

Lista de Publicações

1.     “Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions”, L. R. Franco, A. L. Sehnem, A. M. Figueiredo Neto, K. Coutinho, J. Chem. Theo. Comp. 17 (6), 3539-3553 (2021). DOI: 10.1021/acs.jctc.1c00116

2.     “A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution”, M. H. Cardenuto, H. M. Cezar, K. V. Mikkelsen,  S. P. A. Sauer, K. Coutinho and S. Canuto, Spectrochim. Acta A, 251, 119434 (2021). DOI: 10.1016/j.saa.2021.119434

3.     "A new interpretation of the absorption and the dual fluorescence of Prodan in solution", C. C. Vequi-Suplicy, Y. Orozco-Gonzalez, M. T. Lamy, S. Canuto and K. Coutinho, J. Chem. Phys. 153, 244104 (2020). DOI: 10.1063/5.0025013

4.     "DICE: A Monte Carlo code for molecular simulation including Configurational Bias Monte Carlo method", H. M. Cezar, S. Canuto, K. Coutinho, J. Chem. Inf. Model. 60, 3472−3488 (2020). DOI: 10.1021/acs.jcim.0c00077

5.     "Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities", H. M. Cezar, S. Canuto, K. Coutinho, J. Mol. Liq. 307, 112924 (2020). DOI: 10.1016/j.molliq.2020.112924

6.     “Quantum mechanics meets scaling theory near the critical point”, C. Bistafa, T. N. Ramos, K. Coutinho, S. Canuto, Theor. Che, Acc. 139, 80 (2020). DOI: 10.1007/s00214-020-02596-x

7.     "Solvent effects on the π* shape resonances of uracil" , L. M. Cornetta, K. Coutinho, M. T. do N. Varella, J. Chem. Phys. 152, 084301 (2020). DOI: 10.1063/1.5139459

8.     "SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces", D. E. S. Santos, F. J. S. Pontes, R. D. Lins, K. Coutinho, T. A. Soares, J. Chem. Inf. Model. 60, 473−484, (2020). DOI: 10.1021/acs.jcim.9b00569

9.      “X‐ray Photoelectron Fingerprints of High-Valence Ruthenium−Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment”, J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C.-M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena, C. M. Araujo, , J. Phys. Chem. Lett., 10, 7636−7643, (2019). DOI: 10.1021/acs.jpclett.9b02756

10.  “Binding and Flip as Initial steps for BP-100 Antimicrobial Actions”, P. Park, L. R. Franco, H. Chaimovich, K. Coutinho, I. M. Cuccovia, F. S. Lima, Scientific Reports 9, 8622 (2019) . DOI: 10.1038/s41598-019-45075-5

11.   “On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method, G. Colherinhas, L.B.A. Oliveira, M.A. Castro, T.L. Fonseca, K. Coutinho, S. Canuto, J. Mol. Liq. 294, 111611, (2019).  DOI: 10.1016/j.molliq.2019.111611

12.  “Computational Prediction of H-1 and C-13 NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation”, Lacerda, E. G., Kamounah, F. S., Coutinho, K., Sauer, S. P. A., Hansen, P. E., Hammerich, O., Chem. Phys. Chem. 20:1, 78-91 (2019). DOI: 10.1002/cphc.201801066

13.  “Solvent Effect on the Syn/Anti Conformational Stability: A Comparison Between Conformational Bias Monte Carlo and Molecular Dynamics Methods”, H. M. Cezar, S. Canuto, K. Coutinho, Int. J. Quantum Chem. 119, 25688, (2019).DOI: 10.1002/qua.25688

14.   “Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition”, E. G. Lacerda Jr., S. P. A. Sauer, K. V. Mikkelsen, K. Coutinho, S. Canuto, J. Mol. Mod. 24 62- (2018). DOI: 10.1007/s00894-018-3600-4

15.   “An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems”, Y. Orozco-Gonzalez, M. Manathunga, M. del Carmen Marín, D. Agathangelou, K-H Jung, F. Melaccio, N. Ferre, S. Haacke, K. Coutinho, S. Canuto, M. Olivucci, J. Chem. Theory Comput. 13, 6391-6404 (2017). DOI: 10.1021/acs.jctc.7b00860

16.  “Experimental and theoretical studies of emodin interacting with a lipid bilayer of DMPC”, A. R. da Cunha, E. L. Duarte, H. Stassen, M. T. Lamy, K. Coutinho, Biophys. Rev., 9, 729-745 (2017). DOI 10.1007/s12551-017-0323-1

17.  “Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point”, M. H. Cardenuto, K. Coutinho, S. Canuto, Adv. Quantum Chem., 74, 253-265, (2017). DOI: 10.1016/bs.aiq.2016.06.006

18.  “Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin as revealed by atomistic molecular dynamics simulations”, G. C. A. Hora, N. L. Archilha, J. L. S. Lopes, D. M. Müller, K. Coutinho, R. Itri, T. A. Soares, Soft Matter, 12, 8807-8970 (2016). DOI: 10.1039/c6sm01714b

19.  "Free energy barrier for dissociation of the guanosine monophosphate anion in water", L. M. Cornetta, K. Coutinho, S. Canuto and M. T. do N. Varella, Eur. Phys. J. D 70, 176 (2016).  DOI: 10.1140/epjd/e2016-70155-0

20.  "Hydration effects on the electronic properties of eumelanin building blocks", L. B. A. Oliveira, T. L. Fonseca, B. J. C. Cabral, K. Coutinho and S. Canuto, J. Chem. Phys. 145, 084501 (2016). DOI: 10.1063/1.4961147

21.  "An insightful approach for understanding solvatochromic reversal", V. Manzoni, K. Coutinho, S. Canuto, Chem. Phys. Lett. 655-656, 30-34, (2016). DOI: 10.1016/j.cplett.2016.05.028

22.   “Electronic Properties in Supercritical Fluids: The Absorption Spectrum of p-Nitroaniline in Supercritical Water” M. H. Cardenuto, K. Coutinho, B. J.C. Cabral, S. Canuto, Adv. Quantum Chem. 71 323 (2015). DOI: 10.1016/bs.aiq.2015.03.006

23.  “Probing Lewis Acid Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2”, B.J.C. Cabral, R. Rivelino, K. Coutinho, S. Canuto, J. Phys. Chem. B 119, 8397-8405 (2015). DOI: 10.1021/acs.jpcb.5b02902

24.  “Behavior of the dielectric constant of Ar near the critical point”, M. Hidalgo, K. Coutinho, S. Canuto, Phys. Rev. E  91 032115 (2015). DOI: 10.1103/PhysRevE.91.032115

25.  “A first principles approach to the electronic properties of liquid and supercritical CO2” B. J. Costa Cabral, R. Rivelino, K. Coutinho, S. Canuto, J. Chem. Phys. 142, 024504 (2015). DOI: 10.1063/1.4905256

26.  “New insights on the fluorescent emission spectrum of Prodan and Laurdan”, C. Vequi-Suplicy, K. Coutinho, M. T. M. Lamy, J. Lumin.25, 621-629 (2015). DOI: 10.1007/s10895-015-1545-x

27.  “Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar2”, B. J. C. Cabral, K. Coutinho, S. Canuto, Chem. Phys. Lett. 612, 266-272 (2014). DOI: 10.1016/j.cplett.2014.08.036

28.  “A Monte Carlo-Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water”, M. Caputo, P. Provasi, L. Benitez, H. Georg, S. Canuto, Sylvio, K. Coutinho, J. Phys. Chem. 118, 6239-6247 (2014). DOI: 10.1021/jp411303n

29.  “Transient anion states of phenol...(H2O)n (n = 1, 2) complexes: search for microsolvation signatures” ,E. Oliveira, T. Freitas, K. Coutinho, M. T. do. N. Varella, S. Canuto, M. Lima, M. Bettega, J. Chem. Phys. 141, 051105 (2014).DOI:10.1063/1.4892066

30.  “Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations”, A. R. da Cunha, E. L. Duarte, M. T. Lamy, K. Coutinho, Chem. Phys. 440, 69-79 (2014). DOI:10.1016/j.chemphys.2014.06.009

31.   “Free base phthalocyanine: Influence of the thermal effects and dimerization on the electronic absorption spectrum”, B. J. C. Cabral, V. W. D. Cruzeiro, K. Coutinho, S. Canuto, Chem. Phys. Lett. 595-596 (2014) 97-102. DOI: 10.1016/j.cplett.2014.01.047

32.  “Electric Dipole Moments Of The Fluorescent Probes Prodan And Laurdan: Experimental And Theoretical”, C. C. Vequi-Suplicy, K. Coutinho, M. T. Lamy, Biophysical Reviews 6, 63-74 (2014). DOI 10.1007/s12551-013-0129-8

33.  “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

34.  “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

35.  “Optical characterization of Prodan aggregates in water medium”, C. C. Vequi-Suplicy, K. Coutinho, M. T. Lamy, Phys. Chem. Chem. Phys., 15 (2013) 11800-11807. DOI: 10.1039/c3cp51776d

36.   “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

37.  “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

38.  “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

39.  “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

40.  “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

41.  “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

42.  “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.

43.  “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

44.  “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

45.  “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

46.  “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

47.  “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

48.  “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. A83, 042515-1–042515-6 (2011). DOI: 10.1103/PhysRevA.83.042515

49.   “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

50.  “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

51.  “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

52.  “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

53.  “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

54.  “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

55.  “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

56.   “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

57.   “Hydrogen bond interactions between acetone and supercritical water”, T. L. Fonseca, K. Coutinho, S. Canuto, Phys. Chem. Chem. Phys12, 6660-6665 (2010), DOI: 10.1039/b926527a

58.  “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  

59.  “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

60.   “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

61.  "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  

62.  "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

63.  "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 

64.  "Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest p-p* transition", R. C. Barreto, K. Coutinho, H. C. Georg, S Canuto, Phys. Chem. Chem. Phys.  11, 1388-1396 (2009). DOI: 10.1039/b816912h

65.  "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. Phys130, 014505-1 - 014505-8 (2009). DOI: 10.1063/1.3054184

66.  "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

67.  "Polarization and solvatochromic shift of ortho-betaine in water", T. L. Fonseca, K. Coutinho, S. Canuto, Chem. Phys.349, 109–114 (2008). DOI:10.1016/j.chemphys.2007.12.026

68.  "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). DOI: 10.1590/S0103-50532008000200017

69.  "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, 014506-1 - 014506-9 (2008). DOI: 10.1063/1.2804420

70.  "An efficient statistically converged average configuration for solvent effects",  K. Coutinho, H. C. Georg, T. L. Fonseca, V. Ludwig and S. Canuto, Chem. Phys. Lett437, 148-152 (2007). DOI:10.1016/j.cplett.2007.02.012

71.  "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). DOI: 10.1039/b704335j

72.  "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, 34507-1 - 34507-8 (2007). DOI: 10.1063/1.2426346

73.  "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, 034508-1 - 034508-9 (2007). DOI: 10.1063/1.2428293

74.  “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). DOI: 10.1590/S0103-50532007000100008

75.  "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). DOI: 10.1016/j.cplett.2006.08.047

76.  "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). DOI: 10.1002/qua.20967

77.  "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 S. Canuto, J. Phys. Chem. A 110, 7253-7261 (2006). DOI: 10.1021/jp060821b

78.  "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", H. C. Georg, K. Coutinho, S. Canuto, J. Chem. Phys. 123, 124307-1-124307-8  (2005). DOI: 10.1063/1.2033750

79.  "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). DOI: 10.1016/j.cplett.2005.07.036

80.  "Spectral shift of sodium in liquid-helium environment: A sequential Monte Carlo time-dependent density-funtional-theory study", V. Ludwig, P. K. Mukherjee, K. Coutinho, S. Canuto, Phys. Rev. A 72, 62714-1-62714-5 (2005). DOI: 10.1103/PhysRevA.72.062714

81.  "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). DOI: 10.1016/S0065-3276(05)48010-7

82.  "The relative stability of the two isomers of AlP3", T. Malaspina, K. Coutinho, S. Canuto, Chem. Phys. Lett. 411, 14-17 (2005).  DOI: 10.1016/j.cplett.2005.06.007

83.  "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). DOI: 10.1016/j.cplett.2005.03.049

84.  "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). DOI: 10.1016/j.cplett.2004.10.063

85.  "Sequential classical-quantum description of the absorption spectrum of the hydrated electron", V. Ludwig, K. Coutinho and S. Canuto, Phys. Rev. B70, 214110-1-214110-4 (2004). DOI: 10.1103/PhysRevB.70.214110

86.  "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). DOI: 10.1016/S0065-3276(04)47004-X

87.  "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). DOI: 10.1039/b315806c

88.  "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). ISSN 0103-9733,

89.  "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, 619021-1-619021-7 (2004). DOI: 10.1103/PhysRevE.69.061902

90.  “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. A107, 9197-9207 (2003). DOI: 10.1021/jp035912c

91.  “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 Chem95, 573-9 (2003). DOI: 10.1002/qua.10688

92.  “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. E67, 61504-1-61504-7 (2003). DOI: 10.1103/PhysRevE.67.061504

93.  “The sequential Monte Carlo-quantum Mechanics Methodology. Application to the Solvent Effects in the Stokes Shift of Acetone in Water”, K. Coutinho, S. Canuto, J. Mol. Structure (Theochem)632, 235–246 (2003). DOI: 10.1016/S0166-1280(03)00302-6

94.   “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). DOI: 10.1021/jp0219449

95.  “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). DOI: 10.1016/S0009-2614(02)02026-2

96.  “A Monte Carlo-Quantum Mechanics Study of the Solvent-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. B106, 12317-22 (2002). DOI: 10.1021/jp026318q

97.  “New Developments in Monte Carlo/Quantum Mechanics Methodology. The Solvatochromism of b-Carotene in Different Solvents”, S. Canuto, K. Coutinho and D. Trzesniak, Adv. Quantum Chem. 41, 161-83 (2002). DOI: 10.1002/qua.10059

98.  “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). DOI: 10.1002/qua.10059

99.  “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). DOI: 10.1063/1.1485963

100.    “Solvent Effects on the Electronic Absorption Spectrum of Formamide Studied by Sequential Monte Carlo/Quantum Mechanical Approach”, W. R. Rocha, V. M. MartinsK. Coutinho and S. Canuto Theor. Chem. Acc.108, 31-7 (2002). DOI: 10.1007/s00214-002-0353-y

101.    “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). DOI: 10.1016/S0009-2614(01)00834-X

102.    “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). DOI: 10.1039/b100374g

103.    “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). DOI: 10.1016/S0009-2614(01)00024-0

104.    “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). DOI: 10.1016/S0166-1280(00)00786-7

105.     “Solvent Effects in Emission Spectroscopy. A Monte Carlo-Quantum Mechanics Study of the n¬p* Shift of Formaldehyde in Water”, K. Coutinho and S. Canuto, J. Chem. Phys.113, 9132-9 (2000). DOI: 10.1063/1.1320827

106.    “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). DOI: 10.1063/1.481332

107.     “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). DOI: 10.1063/1.481624

108.    “From Hydrogen Bond to Bulk: Solvation Analysis of the n-p* Transition of Formaldehyde in Water”, S. Canuto and K. Coutinho, Int. J. Quantum Chem., 77, 192-8 (2000). DOI: 10.1002/(SICI)1097-461X(2000)77:1<192::AID-QUA18>3.0.CO;2-2

109.     “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). DOI: 10.1016/S0166-1280(98)00338-8

110.    “Sampling Configurations in Monte Carlo Simulations for Quantum Mechanical Studies of Solvent Effects”,  K. Coutinho, M. J. de Oliveira and S. Canuto; Int. J. Quantum Chem.66, 249-53 (1998). DOI: 10.1016/S0009-2614(97)00642-8

111.    “Hydrophobic Interaction and Solvatochromic Shift of Benzene in Water”, S. M. Urahata,  K. Coutinho and S. Canuto; Chem. Phys. Lett., 274, 269-74 (1997). DOI: 10.1016/S0009-2614(97)00642-8

112.     “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). DOI: 10.1002/(SICI)1097-461X(1997)65:5<885::AID-QUA52>3.0.CO;2-V

113.    “Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach”, S. Canuto and K. Coutinho; Adv. Quantum Chem.28, 89-107 (1997). DOI: 10.1016/S0065-3276(08)60209-9

114.    “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). DOI: 10.1142/S0217984995000103

115.    “Estudo Teórico de Espectroscopia de Absorção de Líquidos Moleculares”,  K. Coutinho and S. Canuto; edição especial - 150 Anos do Nascimento de Boltzmann - Química Nova17,  480-2  (1994). ISSN: 1678-7064,

116.    “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. Lett72, 3745-1-3745-9 (1994). DOI: 10.1103/PhysRevLett.72.3745

117.    “Dynamical Scaling in Fragmentation”, K. Coutinho, S. K. Adhikari and M. A. F. Gomes; J. Appl. Phys., 74, 7577-87 (1993). DOI: 10.1063/1.354984

118.    “Theoretical Description of the Absorption Spectra of Solid and Liquid Benzene”, K. Coutinho and S. Canuto; J. Mol. Structure (Theochem)287, 99-106 (1993). DOI: 10.1016/0166-1280(93)87209-V

119.    “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). DOI: 10.1006/jtbi.1993.1155

120.    “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). DOI:10.1209/0295-5075/18/2/006