- "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
- "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
- "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
- "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
- "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
- "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
- "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
- "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
- "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
- "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
- "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).
Arquivo PDF
- "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
- "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
- "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
- "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
- "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
- “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
- "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
- "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
- "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
- "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, 124307-1124307-8
(2005). Arquivo
PDF
- "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
- "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
- "The
relative stability of the two isomers of AlP3", T. Malaspina, K. Coutinho,
S. Canuto, Chem. Phys. Lett. 411, 14-17 (2005).
Arquivo PDF
- "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
- "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
- "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
- "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
-
"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
-
"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
-
"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
-
“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
-
“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
-
“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
-
“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
-
“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
-
“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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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
-
"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).
-
"Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical
Approach", S. Canuto and K. Coutinho; Adv. Quantum Chem., 28,
90-107 (1997).
-
"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).
-
"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).
-
"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
-
"Dynamical Scaling in Fragmentation", K. Coutinho, S.
K. Adhikari and M. A. F. Gomes; J. Appl. Phys., 74, 7577-87 (1993).
-
"Theoretical Description of the Absorption Spectra of Solid
and Liquid Benzene", K. Coutinho and S. Canuto; Theochem J. Mol.
Structure, 287, 99-106 (1993).
-
"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
-
"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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