Application
Summary of the Program Capabilities
This code performs simulations of pure liquids and liquids composed by different types of molecules, using the Metropolis Monte Carlo (MC) method and Configurational Bias Monte Carlo (CBMC) method. The molecules may have rigid, semi-flexible or flexible geometry. The total number of molecules N and the temperature T are fixed, but either the volume V or the pressure P can fluctuate during the simulation. One of the NVT or NPT ensembles can be chosen. The intermolecular atomic interaction is described by the sum of the Lennard-Jones and the Coulomb potentials. The border effects are avoided through the use of the image method with periodic boundary conditions. This method allows each molecule to interact with an infinite number of molecule images. However, considering the computational limits and the inclusion of periodicity in the system, each molecule is restricted to interact up to a cutoff radius.
In the way that, each molecule sees either the molecule or the respective image, not simultaneously both. In the energy calculation, the error caused by the cutoff radius is reduced with the calculation of the long range correction (LRC) of the potential. The LRC of the Lennard-Jones potential is evaluated using the pair radial distribution function and the LRC of the Coulomb potential is evaluated using the reaction field method in dipole interactions. One MC step is defined after attempt to move N molecules randomly selected. During the simulation, basically four quantities are evaluated and accumulated: the radial distribution function (RDF), the potential energy, U, the first and second virial function, W and Θ, respectively. The atomic coordinates are also storage in a file with XYZ format. After the simulation, the thermodynamic properties are calculated using the fluctuation theory and many informations of the system are printed in the output files, including configurations of the system that can be easily used for further studies of solvent effects by quantum mechanical calculations.
Publications used DICE
• “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
• “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
• “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 (Cover image) (Top downloaded)
• “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
• “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
• “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
• "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
• "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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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.
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• “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
• "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
• "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
• "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
• "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
• "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
• "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
• "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
• "Analyzing the n-π* 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
• "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
• "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). DOI:10.1016/j.cplett.2007.02.012
• "A Monte Carlo - quantum mechanics study of the lowest n-π* and π-π* states of uracil in water", V. Ludwig, K. Coutinho and S. Canuto, Phys. Chem. Chem. Phys. 9, 4907-4912 (2007). DOI: 10.1039/b704335j
• "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
• "Probing supercritical water with the n-π* 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
• “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
• "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
• "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
• "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
• "A Sequential Monte Carlo Quantum Mechanics Study of The Hydrogen-Bond Interaction and The Solvatochromic Shift Of The n–π* 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
• "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
• "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
• "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
• "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
• "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
• "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
• "Sequential classical-quantum description of the absorption spectrum of the hydrated electron", V. Ludwig, K. Coutinho and S. Canuto, Phys. Rev. B, 70, 214110-1−214110-4 (2004). DOI: 10.1103/PhysRevB.70.214110
• "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
• "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
• "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, http://www.sbfisica.org.br/bjp/files/v34_84.pdf
• "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
• “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). DOI: 10.1021/jp035912c
• “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, 573−9 (2003). DOI: 10.1002/qua.10688
• “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, 61504-1−61504-7 (2003). DOI: 10.1103/PhysRevE.67.061504
• “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
• “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
• “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
• “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. B, 106, 12317-22 (2002). DOI: 10.1021/jp026318q
• “New Developments in Monte Carlo/Quantum Mechanics Methodology. The Solvatochromism of β-Carotene in Different Solvents”, S. Canuto, K. Coutinho and D. Trzesniak, Adv. Quantum Chem. 41, 161-83 (2002). DOI: 10.1002/qua.10059
• “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
• “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
• “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). DOI: 10.1007/s00214-002-0353-y
• “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
• “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
• “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
• “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
• “Solvent Effects in Emission Spectroscopy. A Monte Carlo-Quantum Mechanics Study of the n←π* Shift of Formaldehyde in Water”, K. Coutinho and S. Canuto, J. Chem. Phys., 113, 9132-9 (2000). DOI: 10.1063/1.1320827
• “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
• “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
• “From Hydrogen Bond to Bulk: Solvation Analysis of the n−π* 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
• “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
• “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
• “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
• “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
• “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
• “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). ISSN: 1678-7064, http://quimicanova.sbq.org.br/detalhe_artigo.asp?id=5522
• “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
