Articles

2011 2010 2009 2008 Before

 

 

 


2018

Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition, Evanildo G. Lacerda Jr., Stephan P. A. Sauer, Kurt V. Mikkelsen, Kaline Coutinho, Sylvio Canuto, J. Mol. Modeling 24 (2018) 62: doi.org/10.1007/s00894-018-3600-4.

Oxazole Dyes with Potential for Photoluminescence Bioprobes: A Two-Photon Absorption Study, Luis M. G. Abegão, Ruben D. Fonseca,Tárcius N. Ramos, Florence Mahuteau-Betzer, Sandrine Piguel, José Joatan R. Jr., Cleber R. Mendonça, Sylvio Canuto, Daniel L. Silva, and Leonardo De Boni, J. Phys. Chem. C 122 10526-10534 (2018) DOI: 10.1021/acs.jpcc.8b01904

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters, Puspitapallab Chadhuri, Sylvio Canuto, Patricio F. Provasi, International Journal of Quantum Chemistry, 118 (15)1-14 (2018): doi.org/10.1002/qua.25608

Solvent Effect on the Syn/Anti Conformational Stability: A Comparison Between Conformational Bias Monte Carlo and Molecular Dynamics Methods, Henrique M. Cezar, Sylvio Canuto, Kaline Coutinho, International Journal of Quantum Chemistry, (2018): DOI: 10.1002/qua.25688 (Selected for the cover issue).

Microscopic origin of different hydration pattern of paranitrophenol and its anion: a study combining multiconfigurational calculations and the free energy gradient method, Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, Sylvio Canuto, Journal of Physical Chemistry B, 2018, accepted.

 

2017

 
Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María del Carmen Marín, Damianos Agathangelou, Kwang-Hwan Jung, Federico Melaccio, Nicolas Ferré, Stefan Haacke, Kaline Coutinho, Sylvio Canuto and Massimo Olivucci                                                                                                                                                                                                                                        Journal of Chemical Theory and Computation 13, 6391 (2017)                                                                                                                           
DOI: 10.1021/acs.jctc.7b00860
 
Electronic Structure and Absorption Spectra of Fluorescent Nucleoside Analogues
Danillo Valverde, Adalberto Vasconcelos Sanches de Araujo, Antonio Carlos Borin, Sylvio Canuto
Physical Chemistry Chemical Physics, 19, 29354 (2017).
DOI: 10.1039/C7CP04885H
 
A theoretical study of the low-lying excited states and the photophysics of dimethoxy curcumin in cyclohexane and acetonitrile.
Tárcius N. Ramos and S. Canuto
Theoretical Chemistry Accounts 136, 78 (2017)
doi:10.1007/s00214-017-2108-9
 
Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point.
Marcelo Hidalgo Cardenuto, Kaline Coutinho and S. Canuto
Advances in Quantum Chemistry  74, 253 (2017)
http://dx.doi.org/10.1016/bs.aiq.2016.06.006

 

 

2016

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

Hydration effects on the electronic properties of eumelanin building blocks
Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. Costa Cabral, Kaline Coutinho and Sylvio Canuto
Journal of Chemical Physics, 145, 084501 (2016).
doi:10.1063/1.4961147
 
Solvent Effects on the Dynamic Polarizability and Raman Response of Molecule–Metal Oxide Hybrid Clusters.
Y. Orozco-Gonzalez, P. Tarakeshwar, S. Canuto and V. Mujica
ChemPhysChem 17, 2590 (2016)
DOI: 10.1002/cphc.201600164
 
A First-Principles Approach to the Dynamics and Electronic Properties of p‐Nitroaniline in Water.
B. J. Costa Cabral, K. Coutinho and S. Canuto
J. Phys. Chem A 120, 3878 (2016)   
DOI: 10.1021/acs.jpca.6b01797
 
A CASPT2 Study of the Spectral Shift of the Resonance Emission Lines of Rb and Cs embedded in liquid He.
L. Modesto-Costa, P. K. Mukherjee and  S. Canuto
Chemical Physics Letters 655-656, 91 (2016)
 
An insightful approach for understanding solvatochromic reversal.
Vinicius Manzoni, Kaline Coutinho and Sylvio Canuto
Chemical Physics Letters, 655-656, 30 (2016)
 
A simple model for a theoretical study of the spectral line shifts of alkali atoms attached to helium nanodroplets.
Lucas Modesto-Costa, Sylvio Canuto, Prasanta K. Mukherjee and Burkhard Fricke
Chemical Physics Letters, 644, 142 (2016)
 

2015

Behavior of the Dielectric Constant of Ar near the Critical Point.
Marcelo Hidalgo, Kaline Coutinho and Sylvio Canuto
Physical Review E, 91, 032115 (2015). 
 
Electronic Properties in Supercritical Fluids: The absorption Spectrum of p-Nitroaniline in Supercritical Water.
Marcelo Hidalgo Cardenuto, Kaline Coutinho, Benedito J. C. Cabral and Sylvio Canuto
Advances in Quantum Chemistry, 71, 323 (2015).
 

Including Thermal Disorder of Hydrogen Bonding to Describe the Vibrational Circular Dichroism Spectrum of Zwitterionic l-Alanine in Water    Ednilsom Orestes, Carlos Bistafa, Roberto Rivelino, and Sylvio Canuto, J. Phys. Chem. A, 119, 5099–5106 (2015)                                          DOI: 10.1021/jp508205k

Probing Lewis Acid Base Interactions with Born Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in supercritical CO2.
Benedito J. C. Cabral, Roberto Rivelino, Kaline Coutinho and Sylvio Canuto
Journal of Physical Chemistry B, 119, 8397 (2015).
 
Theoretical Study of the Spectral Shift of the Absorption Line of Rb and Cs in Liquid Helium
Lucas Modesto-Costa, Prasanta K. Mukherjee, Sylvio Canuto,
Chemical Physics Letters, 633, 256 (2015)
 
Interpreting the First-Order Electronic Hyperpolarizability for a Series of Octupolar Push-Pull Triarylamine Molecules Containing Trifluoromethyl.
M. G. Vivas, D. L. Silva, R. D. F. Rodriguez, S. Canuto, J. Malinge, R. Ishow, C. R. Mendonça and L. de Boni,
Journal of Physical Chemistry C, 119,12589 (2015)
 
A First-Principle Approach to the Electronic Properties of Liquid and Supercritical CO2.
Benedito J. C. Cabral, Roberto Rivelino, Kaline Coutinho and Sylvio Canuto
Journal of Chemical Physics, 142, 024504 (2015).
 
Magnetic Dipolar and Quadrupolar Transitions in Two-electron Atoms Under Exponential-Cosine Screened Coulomb Potential.
Lucas Modesto-Costa, Sylvio Canuto and Prasanta K. Mukherjee 
Physics of Plasma, 22, 032902 (2015).
 
Experimental and Theoretical Investigations of the First-Order Hyperpolarizability of a Class of Triarylamine Derivatives.
Daniel L. Silva, Ruben D. Fonseca, Marcelo G. Vivas, E. Ishow, Sylvio Canuto, Cleber R. Mendonça
Journal of Chemical Physics, 142, 064312 (2015).

 

 

2014

 

Molecular Structure - Optical Property Relationships for a Series of Non-Centrosymmetric Two photon Absorbing Push-Pull Triarylamine Molecules.
M. G. Vivas, D. L. Silva, J. Malinge, M. Boujtita, R. Zaleśny,  W. Bartkowiak, H. Ågren, S. Canuto, L. De Boni, E. Ishow and C. R. Mendonça.
Scientific Reports (Nature), 4, 4447 (2014).
 
Communication: Transient anion states of phenol…(H2O)n (n = 1, 2) complexes: search for microsolvation signatures
Eliane M. de Oliveira, Thiago C. Freitas, Kaline Coutinho, Márcio T. do N. Varella, Sylvio Canuto, Marco A. P. Lima and Márcio H. F. Bettega
Journal of Chemical Physics, 141, 051105 (2014)
 
Combining ab initio multiconfigurational and Free Energy Gradient methods to study of the pi-pi* excited state structure and properties of uracil in water.
Carlos Bistafa, Herbert C. Georg and Sylvio Canuto,
Computational and Theoretical Chemistry, 1040-1041, 312-320 (2014).
 
A Monte Carlo-Quantum Mechanics Study of the Magnetic Properties of Hydrogen Peroxide in Liquid Water.
M. Cristina Caputo, Patricio Provasi, Lucia Benitez, Herbert Georg, Sylvio Canuto and Kaline Coutinho
Journal of Physical Chemistry A 118, 6239-6247 (2014).
 
Dynamics of endo- vs. exo- complexation and electronic absorption of calix[4]arene-Ar2.                                                          
Benedito J. C. Cabral, Kaline Coutinho and Sylvio Canuto                                        
Chemical Physics Letters, 612, 266-272 (2014).
 
Origin of the Red Shift for the Lowest Singlet pi-pi* Charge-Transfer Absorption of p-Nitroaniline in Supercritical CO2.
Marcelo Hidalgo, Roberto Rivelino and Sylvio Canuto
Journal of Chemical Theory and Computation, 10, 1554-1562 (2014).   
    
Free base phthalocyanine: influence of thermal effects and dimerization on the electronic absorption spectrum.
Benedito Costa Cabral, Vinicius W Cruzeiro, Kaline Coutinho and Sylvio Canuto
Chemical Physics Letters, 595-596, 97-102 (2014).
 
Self-Aggregation and Optical Absorption of Stilbazolium Merocyanine in Chloroform.
Daniel Silva, N. Murugan, Jacob Kongsted, Hans Ågren and Sylvio Canuto
Journal of Physical Chemistry B, 118, 1715-1725 (2014).
 
One and two-photon absorption of fluorescein dianion in water: A study using S-QM/MM methodology and ZINDO method.
Daniel L. Silva, Rafael C. Barreto, Evanildo G. Lacerda Jr., Kaline Coutinho and Sylvio Canuto
Spectrochimica Acta A,119, 63-75 (2014).
 
Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment
Rodrigo M. Gester, Carlos Bistafa, Herbert C. Georg, Kaline Coutinho, Sylvio Canuto
Theoretical Chemistry Accounts, 133, 1424(1)-1424(8) (2014).

 

Book chapter:

A Combination of the Sequential QM/MM and the Free
Energy Gradient Methodologies with Applications. H.C. Georg, T. S. Fernandes, S. Canuto, N.Takenaka, Y.Kitamura, and M. Nagaoka, in
Practical Aspects of Computational Chemistry III, eds J.
Leszczynski and M.K. Shukla, p. 231-247, Springer, 2014


 

2013

Isotropic magnetic shielding contants of retinal derivatives in aprotic and protic solvents.
G. Colherinhas, Tertius L. Fonseca, Marcos A. Castro, Kaline Coutinho and Sylvio Canuto
Journal of Chemical Physics, 139, 094502 (2013).
 
Born-Oppenheimer molecular dynamics and the electronic properties of chlorophyll-c2 in liquid methanol.
Benedito J. C. Cabral, Kaline Coutinho and Sylvio Canuto
Journal of Chemical Physics, 138, 225102 (2013).
Selected for the Cover of the JCP: Biochemical Physics
 
Solvent effects on the two lowest-lying excited states of 5-fluorouracil
Carlos Bistafa and Sylvio Canuto
Theoretical Chemistry Accounts, 132, 1299 (2013).

A theoretical study of the spectral shifts of Xe in Ar environment
Marcelo Hidalgo and Sylvio Canuto
Physics Letters A, 377, 1720 (2013).

Revealing the electronic and molecular structure of randomly oriented molecules by polarized two-photon spectroscopy
Marcelo G. Vivas, Daniel L. Silva, Leonardo De Boni, Yann Bretonniere, Chantal Andraud, Florence Laibe-Darbour, J.-C. Mulatier, Robert Zaleśny, Wojciech Bartkowiak, Sylvio Canuto, and Cleber R. Mendonca
Journal of Physical Chemistry Letters, 4, 1753 (2013).

 
Solvent Effect on the Stokes Shift and on the Non-Fluorescent Decay of the Daidzein Molecular System
Yoelvis Orozco-Gonzalez, Carlos Bistafa and Sylvio Canuto
Journal of Physical Chemistry A, 117, 4404 (2013).

Enhancement of laser induced Au nanoparticle formation by femtosecond pulse shaping.

P. H. D. Ferreira, D. L. Silva, J. P. Siqueira, D. T. Balogh, S. Canuto, L. Misoguti and C. R. Mendonca
Laser Physics, 23, 076004 (2013).
 
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. C. Freitas, K. Coutinho, M. T. do N. Varella, M. A. P. Lima, S. Canuto and M. H. F. Bettega
Journal of Chemical Physics, 138, 174307 (2013).
 
 

2012

 
Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method
Herbert Georg and Sylvio Canuto, 
J. Phys. Chem. B 116, 11247 (2012).
 
Ionization of chlorophyll c2 in liquid methanol
Paula Jaramillo, Kaline Coutinho, Benedito. C. Cabral and Sylvio Canuto 
Chemical Physics Letters, 546, 67 (2012).
 
Calculations of the Spectral Shifts and Line Profiles of Alkaline Earth Atoms in Liquid Helium Environment.
L. Modesto-Costa, K. Coutinho, P. K. Mukherjee and Sylvio Canuto
Chemical Physics Letters, 533, 25-29 (2012).
 
Theoretical study of the XP3 (X=Al, B, Ga) clusters.
Leonardo T. Ueno, Cinara R.T.L. Silva Thaciana Malaspina, Orlando Roberto-Neto, Sylvio Canuto and Francisco B.C. Machado
Chemical Physics, 399, 23-27 (2012). 
 
Two-photon absorption in oxazole derivative: an experimental and theoretical study
D. L. Silva, L. De Boni, D. S. Correa, S. C. S. Costa, A. A. Hidalgo, S. C. Zilio, S. Canuto, C. R. Mendonca
Optical Materials, 34, 1013-1018 (2012).

 

Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol
Ednilsom Orestes, Puspitapallab Chaudhuri and Sylvio Canuto
Molecular Physics, 110, 297-306 (2012).

 

Theoretical study of the absorption and nonradiative deactivation of 1-Nitronaphtalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects.
Y. Orozco-Gonzales, K. Coutinho, J. Peon and S. Canuto
J. Chem. Phys. 137, 054307 (2012).
 
A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.
Rodrigo M. Gester, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi and Sylvio Canuto
Theoretical Chemistry Accounts, 131, 1220 (2012)

 

Structural properties and energetics of diffuse 87Rb clusters in three-dimension.
Pankaj Debnath, Barnali Chakrabarti, Tapan Das and Sylvio Canuto
J. Chem. Phys. 137, 014301 (2012)

 

The role of molecular conformation and polarizable embedding for one- and two-photon absorption of Disperse Orange 3 in solution
Daniel L. Silva, N. Arul Murugan, Jacob Kongsted, Zilvinas Rinkevicius, Sylvio Canuto, and Hans Ågren
J. Phys. Chem. B 116, 8169-8181 (2012).

 

Experimental and Theoretical Study on the One- and Two-photon Absorption Properties of Novel Organic Molecules based on Phenylacetylene and Azoaromatic Moieties
Marcelo G. Vivas, Daniel L. Silva, Leonardo De Boni, Yann Bretonnière, Chantal Andraud, Florence Laibe-Darbour, Jean-Christophe Mulatier, Robert Zalesny, Wojciech  Bartkowiak, Sylvio Canuto, Cleber R. Mendonça.
J. Phys. Chem. B 116, 14677 (2012).

 

Preface to the Proceedings of the XVI Brazilian Symposium of Theoretical Chemistry 
Sylvio Canuto and Helio Duarte
International Journal of Quantum Chemistry, vol. 112, issues 19-20, (2012).
 

2011

 

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment. Chlorophyll-c2 in methanol.   Paula Jaramillo, Kaline Coutinho, Benedito J. C. Cabral and  Sylvio Canuto, Chem. Phys. Letters 516, 250-253 (2011).

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water.   Vinicius Manzoni, Marcelo L. Lyra, Kaline Coutinho and  Sylvio Canuto, J. Chem. Phys. 135, 144103-1 - 144103-10 (2011).      

A sequential MC/TD-DFT study f the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals. Leonardo B. A. Oliveira, Tertius L. Fonseca, Kaline Coutinho and Sylvio Canuto, Chem. Phys. Lett., 514, 251-256 (2011).

Experimental and theoretical study of two-photon absorption in nitrofuran derivatives: promising compounds for photochemotherapy. L. De Boni, D. S. Correa, S. C. Zilio, C. R. Mendonca, P. J. Gonçalves, D. L. Silva, S. Canuto, G.G. Parra, I.E. Borissevitch J. Chem. Phys. 134, 014509-1 - 014509-5 (2011).

A CASPT2 study of the potential energy surface of the HSO2 system. Juan D. Garrido, Maikel Y. Ballester, Y. Orozco-Gonzáles and Sylvio Canuto, J. Phys. Chem. A 115, 1453-1461 (2011) .

Electronic properties of a methane-water solution. Margarida P. S. Mateus, Nuno Galamba, B. J. Costa Cabral, Kaline Coutinho and Sylvio Canuto, Chem. Phys. Lett., 506, 183-189 (2011). 

Combining Monte Carlo simulation and density functional theory for describing the spectral changes of Na2 in liquid helium., Lucas Modesto-Costa, Kaline Coutinho, Prasanta K. Mukherjee and  Sylvio Canuto, Physical Review A,83,  042515-1 – 042515-6 (2011).

Use of correlated potential harmonic basis functions for the description of the 4He trimer and small clusters., Tapan K. Das, Barnali Chakrabarti and Sylvio Canuto, J. Chem. Phys. A, 134, 164106 -1- 164106-7 (2011).

 


2010

 

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches. Jacob Kongsted, Benedetta Mennucci, Kaline Coutinho and Sylvio Canuto Chem. Phys. Letters, 484, 185 (2010)

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments Hasan Pašalic, Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Herbert C. Georg, Tatiane F. Moraes, Kaline Coutinho, Sylvio Canuto and Hans Lischka, J. Comput. Chem., 31, 2046 (2010). DOI: 10.1002/jcc.21491

Hyperpolarizabilities of the methanol molecule: a CCSD calculation including vibrational corrections Adriano S. Dutra, Marcos A. Castro, Tertius L. Fonseca, Eudes E. Fileti and Sylvio Canuto J. Chem. Phys. 132, 034307 (2010). DOI: 10.1063/1.3298914

Continuum,discrete and explicit solvation models for treating the low-lyingabsorption spectrum of the pterin acid in aqueous environment. Paula Jaramillo, Kaline Coutinho and Sylvio Canuto Int. J. Quantum Chem. 110, 2371 (2010). DOI: 10.1002/qua.22591

Hydrogen bond interaction between acetone and supercritical water. Tertius L. Fonseca, Kaline Coutinho and Sylvio Canuto Phys. Chem. Chem. Phys, 12, 6660 (2010) DOI: 10.1039/B926527A

Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase. Puspitapallab Chaudhuri and Sylvio Canuto Chem. Phys. Letters, 491, 86 (2010). DOI:10.1016/j.cplett.2010.03.078

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion Sylvio Canuto, Kaline Coutinho, Benedito J. C. Cabral, Viatcheslav G. Zakrzewski and J. Vincent Ortiz J. Chem. Phys. 132, 214507 (2010).

Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study. V. Ludwig, Z. M. Costa, M. S. Amaral, A. C. Borin, S. Canuto, L. Serrano-Andrés Chem. Phys. Letters, 492, 164 (2010).

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies. Vinícius Manzoni, Marcelo L. Lyra, Rodrigo M. Gester, Kaline Coutinho and Sylvio Canuto Phys. Chem. Chem. Phys, 12, 14023 (2010).

Electronic properties of liquid hydrogen fluoride: a sequential quantum mechanics/Born-Oppenheimer molecular dynamics approach. Benedito J. C. Cabral, K. Coutinho and S. Canuto, Chem. Phys. Letters, 495, 40 (2010).

Excited state electronic polarization and the emission of acetone in water. Yoelvis Orozco-González, Kaline Coutinho and Sylvio Canuto, Chem. Phys. Letters, 499, 108 (2010).

Electronic spectroscopy of biomolecules in solution: Fluorescein dianion in water. Daniel L. Silva, Kaline Coutinho and Sylvio Canuto Molecular Phys, 108, 3125 (2010). DOI: 10.1080/00268976.2010.497779

Characterization and spectroscopic analysis of phenol-ethanol hydrogen bonded clusters. Rafael C. Barreto and Sylvio Canuto, Chem. Phys. Letters, 496, 236 (2010). DOI: 10.1016/j.cplett.2010.07.058.

Molecules in Different Environments: Solvatochromic Efffects Using Monte CarloSimulation and Semi-Empirical Quantum Mechanics Calculations. Kaline Coutinho, Tertius L. Fonseca and S. Canuto “Approximate Molecular Orbital Methods”, Editor Edward A. Boudreaux,Transworld Research Network. ISBN:978-81-7895-466-0. pp 63-84 (2010).

Sylvio Canuto, Editor Special edition of the Advances in Quantum Chemistry, Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods, vol. 59, 2010. Vol. 59 [ISBN: 978-0-12-380898-1]

Sylvio Canuto and Léo Degréve, Editor Special issue of the International Journal of Quantum Chemistry, XV Brazilian Symposium of Theoretical Chemistry, 2010.

 


2009

 

85Rb Bose Einstein condensate with tunable interaction: a quantum many body approach. T. K. Das, A. Kundu, S. Canuto and B. Chakrabarti, Phys. Lett. A 373, 258 (2009).

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 and S. Canuto, Phys. Chem. Chem. Phys., 11, 1388 (2009)

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanicalapproach R. A. Mata, B. J. C. Cabral, C. Millot, K. Coutinho and S. Canuto J. Chem. Phys. 130, 014505 (2009). 

Solventeffects on global reactivity properties for neutral and charged systemsusing the sequential Monte Carlo - quantum mechanics model. P. Jaramillo, P. Pérez, P. Fuentealba, S. Canuto and K. Coutinho, J. Phys. Chem. B 113, 4314 (2009).

Polarization and spectral shift of benzophenone in supercritical water. T.L. Fonseca, H. C. Georg, K. Coutinho and S. Canuto J. Phys. Chem. A 113, 5112 (2009).

Spectroscopy of Confined Atomic Systems: Effect of Plasma A.N. Sil, S. Canuto and P. K. Mukherjee Adv. Quantum Chem 58, 115-175 (2009).

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment. P. Jaramillo, K. Coutinho and S. Canuto J. Phys. Chem. A 113, 12485-12495 (2009). Adendum: p. 12748.

NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH3. A Systematic Investigation using the Sequential QM/MM Method. R. M. Gester, H. C. Georg, S. Canuto, M. C. Caputo and P. F. Provasi J Phys Chem A 113, 14936–14942 (2009).

Dipole polarizability and Rayleigh light scattering by the hydrated electron. M. A. Castro, T. L. Fonseca, B. J. C. Cabral, Kaline Coutinho and Sylvio Canuto Chem. Phys. Letters, 481, 73-77 (2009).

Electron collisions with the CH 2O-H 2O complex. T. C. Freitas, M. A. P. Lima, S. Canuto and M. H. F. Bettega Phys. Rev. A, 80, 062710 (2009) Abstract paper of the XXVI International Conference on Photonics and Atomic Collisions: Electron collisions with the CH 2O-H 2O complex. T. C. Freitas, M. A. P. Lima, S. Canuto and M. H. F. Bettega Journal of Physics: Conference Series, 194, 052009 (2009)

Spectroscopy of Atoms in Liquid Helium Environment: A Theoretical Perspective K. Coutinho, S. Canuto, P. K. Mukherjee and B. Fricke “Advances in the Theory of Atomic and Molecular Systems: Dynamics,Spectroscopy, Clusters, and Nanostructures", Vol. 20 of the SpringerBook Series “Progress in Theoretical Chemistry and Physics, P. Piecuch,J. Maruani, G. Delgado-Barrio and S. Wilson (Eds.), (2009) pp. 183-200.

Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon. K. Coutinho and S. Canuto “Practical Aspects of Computational Chemistry. Methods, Concepts andApplications, J. Leszczynski and M. K. Shukla, eds., Springer (2009) pp327-336. DOI: 10.1007/978-90-481-2687-3

Molecules in Different Environments: Solvatochromic Efffects Using Monte Carlo Simulation and Semi-Empirical Quantum Mechanics Calculations. K. Coutinho, Tertius L. Fonseca and S. Canuto “Approximate Molecular Orbital Methods”, Editor Edward A. Boudreaux,Transworld Research Network (2010). ISBN:978-81-7895-466-0.

 


2008

 

Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach. Tânia S. Almeida, K. Coutinho, Benedito J. C. Cabral and S. Canuto, J. Chem Phys, 128, 014506 (2008).

Calculations of vibrational frequencies, Raman activities and degreesof depolarization for complexes involving water, methanol and ethanol. Eudes E. Fileti, Marcos A. Castro and S. Canuto, Chem Phys. Lett. 452, 54 (2008).

Conformational behavior of different possible ways of oligoglycine formation in a solvent-free environment. P. Chaudhuri and S. Canuto, J. Mol. Struct. Theochem, 849, 25 (2008).

Analyzing the n -> pi* electronic transition of formaldehyde inwater. A Sequential Monte Carlo/Time-Dependent Density FunctionalTheory. T. Malaspina, K. Coutinho and S. Canuto, J. Braz. Chem. Soc. 19, 305 (2008).

Polarization and solvatochromic shift of ortho-betaine in water T. L. Fonseca, K. Coutinho and S. Canuto, Chem Phys, 349, 109 (2008).

The isotropic nuclear magnetic shielding constants of acetone insupercritical water. A sequential Monte Carlo/quantum mechanics studyincluding solute polarization. T. L. Fonseca, K. Coutinho and S. Canuto, J. Chem. Phys 129, 034502 (2008).

2-Aminopurine Nonradiative Decay and Emission in Aqueous Solution: A Theoretical Study V. Ludwig, M. S. do Amaral, Z. M. da Costa, A. C. Borin, S. Canuto and L. Serrano Andrés, Chem. Phys. Lett. 463, 201 (2008).

Solvation Effects on Molecules and Biomolecules. Computational Methodsand Applications. S. Canuto (ed.) Springer (2008) 536 pages ISBN:978-1-4020-8269-6; e- ISBN: 978-1-4020-8270-2. XIV Brazilian Symposium of Theoretical Chemistry, International Journal of Quantum Chemistry, Vol. 108, issue 13, pp 2305-2627 (2008).

 


2007 and Before

 

Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization Herbert C. Georg, Kaline Coutinho, and Sylvio Canuto J. Chem. Phys. 126, 034507 (2007)

Probing supercritical water with the n-p* transition of acetone: A Monte Carlo/quantum mechanics study Tertius L. Fonseca, Kaline Coutinho, and Sylvio Canuto J. Chem. Phys. 126, 034508 (2007)

Behaviour of a Bose-Einstein condensate containing a large number of atoms interacting through a finite-range interatomic interaction Tapan Kumar Das, Sylvio Canuto, Anasuya Kundu and Barnali Chakrabarti Phys. Rev. A 75, 042705 (2007)

An efficient statistically converged average configuration for solvent effects K. Coutinho, H. C. Georg, T.L. Fonseca, V. Ludwig e S. Canuto Chem Phys Letters, 437, 148 (2007)

An approximate many body calculation for trapped bosons with attractive interaction Anasuya Kundu, Barnali Chakrabarti, Tapan Kumar Das and Sylvio Canuto J. Phys B: At. Mol. Phys. 40, 2225 (2007).

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 (2007).

On the relative abundance and interconversion of the two lowest isomers of AlP3. Thaciana Malaspina and Sylvio Canuto Chem Phys Letters, 444, 247 (2007)

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 (2007)

Reply to Comment on "The enthalpy of the O-H bond homolytic dissociation: basis set extrapolated density functional theory and coupled cluster calculations B. J. C. Cabral and S. Canuto Chem. Phys. Lett. 417, 570 (2006)

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 (2006)

Rayleigh scattering properties of small polyglycine molecules P. Chaudhuri and S. Canuto J. Mol. Structure (Theochem) 760, 15 (2006)

Electron binding energies of water clusters: Implications for the electronic properties of liquid water P. Cabral do Couto, B. J. Costa Cabral and S. Canuto Chem. Phys. Lett. 429, 129 (2006)

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 (2006)

Ab initio study of the isomeric equilibrium of the HCN-H2O and H2O-HCN clusters T. Malaspina, E. E. Fileti, J. M. Riveros and S. Canuto J. Phys. Chem A 110, 10303 (2006)

Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in gas phase and in aqueous solution: A combined Monte Carlo and quantum mechanics study M. C. P. Lima, K. Coutinho, S Canuto and W. R. Rocha J. Phys. Chem A 110, 7253 (2006)

Book Chapters: Molecular Polarization in Liquid Environment R. C. Barreto, S. Canuto, K. Coutinho and H. C. Georg Trends and Perspectives in Modern Computational Science, Lecture Series on Computers and Computational Sciences, Editors:G. Maroulis and T. Simos, Brill Academic Publishers, vol. 6 pp. 80-90 (2004)

A Sequential Monte Carlo/Quantum Mechanics Study of the Hydrogen Bond Interaction and the Solvatochromic Shift ot the n - p* Transition of Acrolein in Water H. C. Georg, K. Coutinho and S. Canuto J. Chem. Phys, 123, 124307 (2005)

A Look Inside the Cavity of Hydrated a-Cyclodextrin. A Computer Simulation Study H. C. Georg, K. Coutinho and S. Canuto Chem. Phys. Lett, 413, 16 (2005)

A Theoretical Investigation of Hydrogen Bonding in Lactonitrile-Water Complexes, R. Rivelino and S. Canuto Int. J. Quantum Chem., 103, 654 (2005)

Ab initio NMR study of the isomeric hydrogen-bonded methanol-water complexes E. E. Fileti and S. Canuto Int. J. Quantum Chem., 102, 554 (2005)

The Dipole Polarizability of F- in Aqueous Solution. A Sequential Monte Carlo / Quantum Mechanics Study, S. Canuto, K. Coutinho and P. K. Mukherjee Adv. Quantum Chem., 48, 141 (2005)

Electronic Polarization in Liquid Acetonitrile: A Sequential Monte Carlo/Quantum Mechanics Investigation R. Rivelino, B. J. Costa Cabral, K. Coutinho and S. Canuto Chem. Phys. Lett., 407, 13 (2005)

Calculated Infrared Spectra of the Hydrogen-Bonded Methanol-Water, Water-Methanol and Methanol-Methanol Complexes E. E. Fileti and S. Canuto Int. J. Quantum Chem, 104, 808, (2005)

The Low-Lying Electronic States of the GaN Molecule L. T. Ueno, O. Roberto-Neto, S. Canuto and F. B. C. Machado Chem. Phys. Lett., 413, 65 (2005)

The Relative Stability of Two Isomers of AlP3 T. Malaspina, K. Coutinho and S. Canuto Chem. Phys. Lett., 411, 14 (2005)

The Enthalpy of the O-H Bond Homolytic Dissociation: Basis Set Extrapolated Density Functional Theory and Coupled Cluster Calculations B. J. Costa Cabral and S. Canuto Chem. Phys. Lett., 406, 300 (2005)

Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-funcional-theory study Valdemir Ludwig, Prasanta K. Mukherjee, Kaline Coutinho, and Sylvio Canuto Phys. Rev. A, 72, 062714 (2005)

Book Chapters: A Sequential Monte Carlo/Quantum Mechanics Study of the Dipole Polarizability of Atomic Liquids. The Argon Case K. Coutinho and S. Canuto Atoms, molecules and clusters in electric fields. Theoretical approaches to the calculation of electric polarizability Ed. G. Maroulis, Imperial College Press. pp 405-420 (2006)

Water - the essential molecule, Special edition (Editor, with M. Barbosa) Brazilian Journal of Physics, (Vol. 34 no. 1) March 2004

A Sequential Classical-Quantum Description of the Absorption Spectrum of the Hydrated Electron V. E. Ludwig, K. Coutinho and S. Canuto Phys. Rev. B 70, 214110 (2004)

Relative Strength of Hydrogen Bond Interaction in Alcohol-Water Complexes E. E. Fileti, P. Chaudhuri and S. Canuto Chem. Phys. Lett. 400, 494 (2004)

Can Larger Dipoles Solvate Less? Solute-Solvent Hydrogen Bond and the Differential Solvation of Phenol and Phenoxy K. Coutinho, B. J. Costa Cabral and S. Canuto Chem. Phys. Lett. 399, 534 (2004)

Combined Monte Carlo-Quantum Mechanics Study of the Hydration of the Guanine-Cytosine Base Pair K. Coutinho, V. E. Ludwig and S. Canuto Phys. Rev. E, 69, 61902 (2004)

Conformational stability of furfural in aqueous solution: the role of hydrogen bonding R. Rivelino, K. Coutinho and S. Canuto Braz. J. Phys. 34, 84 (2004)

Is There a Favourite Isomer for the Hydrogen-Bonded Methanol in Water?, E. E. Fileti, K. Coutinho and S. Canuto Adv. Quantum Chem, 47, 51 (2004)

Conformational Satbility of Lactonitrile-Water Complexes: An Ab Initio Study, R. Rivelino and S. Canuto J. Phys. Chem. A, 108, 1601 (2004)

Solute Relaxation on the Solvatochromism of Ortho-Betaine Dye. A Sequential Monte Carlo - Quantum Mechanics Study, M. Z. Hernandez, R. Longo, K. Coutinho and S. Canuto Phys. Chem. Chem. Phys., 6, 2088 (2004)

Book Chapters: A sequential Monte Carlo-Quantum Mechanics Study of the Dipole Polarizability of Liquid Benzene E. E. Fileti and S. Canuto (2005). Special issue, Computational aspects of electric polarizabi lity calculations: Atoms, molecules and clusters. Journal of Computational Methods in Sciences and Engineering (JCMSE)

Book Chapters: Hydrogen Bonding and the Energetics of Homolytic Dissociation in Solution. A Sequential Monte Carlo/Quantum Mechanics Approach, S. Canuto, K. Coutinho and B. J. Costa Cabral Fundamental World of Quantum Chemistry. A Tribute Volume to the Memory of Per-Olov Löwdin, vol 3, M. Manmohan, Eds E. Brändas and E. Kryachkov, Klüwer, pp 581-599 (2004)

Electronic Polarization of 1H-Benzotriazole in Water. Ground and First Excited State Dipole Moments Valdemir E. Ludwig, Kaline Coutinho, Antonio C. Borin and Sylvio Canuto Int. J. Quantum Chem., 95, 5 72 (2003)

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, Kaline Coutinho, B. J. Costa Cabral, Sylvio Canuto, C. F. Correia, R. M. Borges dos Santos, and J. A. Martinho Simões J. Phys. Chem A. 107, 9197, (2003)

Theoretical Absorption and Emission Spectra of 1-H and 2-H Benzotriazole A. C. Borin, L. Serrano-Andrés. V. Ludwig and S. Canuto Phys. Chem. Chem. Phys., 5, 5001 (2003).

Electronic Changes due to Thermal Disorder of Hydrogen Bonds in Liquids. Pyridine in Aqueous Environment E. E. Fileti, K. Coutinho, T. Malaspina and S. Canuto Phys. Rev. E, 67, 061504 (2003)

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. Lett, 369, 34 5 (2003)

Application of Density Functional Theory Methods in Millimeter Wave Spectroscopy E. Rissi, R. Rivelino and S. Canuto Int. J. Quantum Chem, 91, 575, (2003)

The Sequential Monte Carlo-Quantum Mechanics Methodology. Application to the Solvent Effects in the Stokes Shift of Acetone in Water K.Coutinho and S. Canuto J. Mol. Struct (Theochem), special issue dedicated to QM/MM methods, J. Mol. Struct (Theochem), 632, 235 (2003)

Rayleigh and Raman Light Scattering in Hydrogen Bonded Acetonitrile Water E. Rissi, E. E. Fileti and S. Canuto Theor. Chem. Acc., 110, 360 (2003)

Quantifying multiple-body interaction terms in H-bonded HCN chains with many-body perturbation/coupled-cluster theories R. Rivelino, R. Rivelino, P. Chaudhuri and S. Canuto J. Chem. Phys. 118, 10593, (2003)

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 (2003 )

Rayleigh Light Scattering of Hydrogen Bonded Clusters E. E. Fileti, R. Rivelino and S. Canuto J. Phys. B, Atom. Mol. Opt., 36, 399 (2003)

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. C anuto J. Phys. Chem. B 106,12317 (2002)

Ab initio Calculation of Hydrogen Bonds in Liquids. A Sequential Monte Carlo/Quantum Mechanics Study of Pyridine in Water T. Malaspina, K. Coutinho and S. Canuto J. Chem. Phys., 117, 1692 (2002)

Solvent Effects on the Electronic Absorption Spectrum of Formamide Studied by a Sequential Monte Carlo/Quantum Mechanics Approach W. R. Rocha, V. M. Martins, K. Coutinho and S. Canuto Theoret. Chem. A ccounts, 108, 31 (2002)

The Equation of State of Hard-Spherocylinder Fluid Mixtures L. E. S. de Souza and S. Canuto Phys. Chem. Chem Phys. 4, 922 (2002)

New Developments in Monte Carlo/Quantum Mechanics Methodology. The Solvatochromism of ß-Carotene in Different Solvents S. Canuto, K. Coutinho and D. Trzesniak Adv. Quantum Chemistry, 41, (2002)

Theoretical Studies of Hydrogen Bonding in Water-Cyanides and in the Base Pair Gu-Cy R. Rivelino, V. Ludwig, E. Rissi and S. Canuto J. Mol. Structure 615, 259 (2002)

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 (2002)

Correlation Effects on Peptide Molecules P. Chaudhuri and S. Canuto Indian J. Phys. B 76, 577 (Aug, 2002)

An Ab Initio Study of the Peptide Bond Formation Between Alanine and Glycine: Electron Correlation Effects on the Structure and Binding Energy P. Chaudhuri and S. Canuto J. Mol. Struct (Theochem) 577, 267 (2002)

Quantum Chemical Studies of the Spectroscopic Properties of the E-64 Protease Inhibitor D. Trzesniak, A. C. F. Caires, P. C. Almeida and S. Canuto J. Mol. Struct (Theochem) 585, 129 (2002)

Solvent Effects in the First Dipole Hyperpolarizability of Phenol Blue. A Bond-Length Alternation Analysis A. Serrano and S. Canuto Int. J. Quantum Chem., 87, 275 (2002)

Theoretical Study of the Mixed Hydrogen-Bonded Complexes: H2O⋅⋅⋅HCN⋅⋅⋅H2O and H2O⋅⋅⋅HCN⋅⋅⋅H2O. Correlation Effects on the Structure and Binding Energy R. Rivelino and S. Canuto J. Phys. Chem. A, 105, 11260 (2001)

Efficient Estimation of Second Virial Coefficients of Fused Hard-Spheres Molecules by an Artificial Neural Network L. E. S. de Souza and S. Canuto Phys. Chem. Chem Phys. 3, 4762 (2001)

The Electronic Spectrum of N-Methylacetamide in Aqueous Solution: A Sequential Monte Carlo/Quantum Mechanics Study W. R. Rocha, K. J. de Almeida, K. Coutinho and S. Canuto Chemical Physics Letters 345 , 171 (2001)

A Monte Carlo-Quantum Mechanical Study of the Solvatochromism of Pyrimidine in Water and Carbon Tetrachloride K. J. de Almeida, K. Coutinho, W. B. de Almeida, W. R. Rocha and S. Canuto Phys. Chem. Che m Phys. 3, 1583 (2001)

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. Letters 335, 127 (2001)

A Monte Carlo-Quantum Mechanics Study of the Spectroscopic Properties of Molecules in Solution K. Coutinho, N. Saavedra, A. Serrano and S. Canuto J. Molec. Structure (Theochem) 539, 171 (2001)

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 (2000)

Calculated infrared, Raman and Rayleigh properties of tyhe CO3 Molecule E. P. Abreu, M. A. Castro, M. F. Costa and S. Canuto J. Molec. Spectroscopy, 202, 281 (2000)

An ab initio study of the hydrogen bonded HCN:H2O and H2O:HCN isomers R. Rivelino and S. Canuto Chem. Phys. Lett., 322, 207 (2000)

A Monte Carlo/Quantum Mechanics Study of the UV-Visible Spectrum of Benzophenone in Water S. Urahata and S. Canuto Int. J. Quantum Chem., 80, 1062 (2000)

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 (2000)

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 (2000)

A Monte Carlo-Quantum Mechanics Study of the Solvatochromic Shift of the Lowest Excited State of Benzene K. Coutinho, S. Canuto and M. C. Zerner J. Chem. Phys, 112, 9874 (2000)

Calculated Raman and Rayleigh Properties of the CaC Molecule A. Serrano and S. Canuto J. Mol. Struct. (Theochem) 489, 29 (1999)

Monte Carlo Study of the Temperature Dependence of the Hydrophobic Hydration of Benzene S. Urahata and S. Canuto Chem. Phys Lett., 313, 235 (1999)

Ground State Structure of C5H5 and van der Waals Interaction with He and Ne C. Cunha and S. Canuto J. Mol. Struct. (Theochem), 464, 73 (1999)

Theoretical Analysis of the Hydrogen Bond Interaction Between Acetone and Water K. Coutinho, N. Saavedra and S. Canuto J. Mol. Struct. (Theochem), 466, 69 (1999)

Structure-Dependence of the Low-Lying Excited States and the First Dipole Hyperpolarizability of Phenol Blue A. Serrano and S. Canuto Int. J. Quantum Chem., 70, 745 (1998)

Electronic and Structural Trends in Small AsGa Clusters P. Piquini, S. Canuto and A Fazzio NanoStruct. Mater., 10, 635 (1998)

Calculated Polarizabilities and Gradients: Rayleigh and Raman Scattering Activities for the MgH Molecule A. Serrano and S. Canuto J. Mol. Struct. (Theochem) 432,69 (1998)

Theoretical Analysis of the Structure and Bonding of the van der Waals N2⋅⋅⋅C5H5 Cluster C. Cunha and S. Canuto Phys. Lett. A, 241,90(1998)

Sampling Configurations in the Monte Carlo Simulation of Solvent Effects K. Coutinho, M.J. Oliveira and S. Canuto Int. J. Quantum Chem. 66,249 (1998)

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 (1997)

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 (1997)

Hydrophobic interaction and solvatochromic shift of benzene in water S. Urahata, K. Coutinho and S. Canuto Chem. Phys. Letters 274, 269 (1997)

Quest for the Ground State Characterization of CaC A. Serrano and S. Canuto Chem. Phys. Lett. 269,193 (1997)

Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach K. Coutinho and S. Canuto Advances in Quantum Chem. 28,89 (1997)

The Frequency-Dependence of the First Dipole Hyperpolarizability of Dimethylaminoindoaniline J. L. F. Silva and S. Canuto Journal of Molecular Structure (Theochem) 384,181 (1997)

Electron Correlation Effects on the Angular Momentum Anisotropies of the Dipole Polarizability of First-Row Atomic Anions S. Canuto Int. J. Quantum Chem. 63,459 (1997)

Impurity States in the Narrow Band-Gap Semiconductor n-Type InSb A. Ferreira da Silva, N. Souza Dantas, F. de Brito Mota, S. Canuto and A. Fazzio Solid State Commun. 99, 295 (1996)

Metal-Insulator Transition in Fullerides: K3C60 versus Na3C60 R. Mota, J.C. Cechin, S. Canuto and A. Fazzio Int. J. Quantum Chem. Symp. 56, 29, 217 (1995)

Cluster Calculations of the Electronic Structure of K3C60 K. Coutinho, S. Canuto, R. Mota and A. Fazzio Mod. Phys. Lett. B 9, 95 (1995)

A Detailed Theoretical Analysis of the Electron Correlation Contribution to the Static Dipole Hyperpolarizabilities of Atomic Anions S. Canuto J. Mol. Structure, Theochem, 335, 45 (1995)

Ab Initio Self-Consistent-Field Studies of the Structure, Energetics and Bonding of Small Gallium-Arsenide Clusters P. Piquini, A. Fazzio and S. Canuto Z. Phys. D 33, 125 (1995)

Electronic Structure and Absorption Spectra of Carbon Nanotubes A. Fazzio, G. A. R. Lima, J. A. Kintop and S. Canuto 22nd International Conference on the Physics of Semiconductors, ed. D.J. Lockwood, World Scientific, vol. 3, p. 2073 (1995)

Configurational and Electronic Properties of Amorphous Semiconductors P. P. M. Venezuela, A. Fazzio and S. Canuto Braz. J. Phys. 24, 942 (1994)

Structural and Energetic Studies of Ga3As3, Ga3As4 and Ga4As3 P. Piquini, A. Fazzio and S. Canuto Int. J. Quantum Chem. Symp. 52, 28, 571 (1994)

Extreme Electron Correlation Effects on the Electric Properties of Atomic Anions S. Canuto Int. J. Quantum Chem. Symp. 52, 28, 265 (1994)

Infrared Intensity and Raman Scattering Activity for the SiC Molecule S. Canuto and M. A. Castro Phys. Lett. A 187, 243 (1994)

Isotropic and Anisotropic Static Dipole Polarizabilities of the First-Row Stable Atomic Anions S. Canuto, M. A. Castro and P. K. Mukherjee Phys. Rev. A 49, 3515 (1994)

Theoretical Investigation of the Electronic Structure and Absorption Spectra of Carbon Cluster Nanotubes G. A. R. Lima, J. A. Kintop, A. Fazzio and S. Canuto NanoStructured Materials 4, 11 (1994)

Estudo Teórico de Espectroscopia de Absorção de Líquidos Moleculares K. Coutinho and S. Canuto Química Nova 17, 480 (1994) (artigo convidado para edição especial em homenagem aos 150 anos de nascimento de Boltzmann)

Calculated Dipole Moment, Static Dipole Polarizability, Infrared Intensity and Raman Scattering Activity for the MgC Molecule M. A. Castro and S. Canuto J. Phys. B 26, 4301 (1993)

The Role Played by N and N-N Impurities in Type-IV Semiconductors C. Cunha, S. Canuto and A. Fazzio Phys. Rev. B 48, 17806 (1993)

Theoretical Determination of the Spectroscopic Constants of CaH+ S. Canuto, M. A. Castro and K. Sinha Phys. Rev. A 48, 2461 (1993)

Influence of Donor-Triad Molecules in the Optical Properties of Semiconductors S. Canuto and A. Ferreira da Silva Phys. Rev. B 48, 18261 (1993)

Dynamic Polarizabilities and Rydberg States of Argon Isoelectronic Sequence T. Ghosh, A. K. Das, M. Castro, S. Canuto and P. K. Mukherjee Phys. Rev. A 48, 2686 (1993)

Theoretical Description of the Absorption Spectra of Solid and Liquid Benzene K. Coutinho and S. Canuto J. Mol. Structure, Theochem, 287, 99 (1993)

Coupled-Cluster Calculation of the Static Polarizabilities and Hyperpolarizabilities of Magnesium M. A. Castro and S. Canuto Phys. Lett. A 176, 105 (1993)

Dipole Moment, Polarizability, and their Derivatives for the SiC Molecule M. A. Castro and S. Canuto Phys. Rev. A 48, 826 (1993)

Electronic and Structural Properties of N and N2 in Type-IV Semiconductors A. Fazzio, C. R. Martins da Cunha and S. Canuto Int. J. Quantum Chem. Symp. 44, 26, 667 (1992)

Many-Body Perturbation Theory Calculation of the Microwave and Vibrational Constants of CaC M. A. Castro, S. Canuto and F. Müller-Plathe Phys. Rev. A 46, 4415 (1992)

Ab Initio Cluster Calculation of Hyperfine Interactions and Total-Energy Surfaces for N in Diamond, Silicon and Germanium A. Fazzio, C. R. Martins da Cunha and S. Canuto Mater. Sci. Forum 83-87, 463 ( 1992)

Theoretical Study on the Electronic Spectra of Model Compound-II Complexes of Peroxidases P. Du, F. U. Axe, G. H. Loew, S. Canuto and M. C. Zerner J. Amer. Chem. Soc. 113, 8614 (1991)

Absorption of Infrared Radiation and Dielectric Function by Donor-Triad Molecules in Germanium S. Canuto, A. Ferreira da Silva, F. de Brito Mota and A. Fazzio Festschrift in Honor of R.C. Leite, ed s. M. Balkanski, J.M. Worlock and C.E.T. Gonçalves da Silva, World Scientific (1991), p. 255

Many-Body Perturbation Theory and Coupled-Cluster Calculations of the Ground State Structure of CO3 M. A. Castro, S. Canuto and A. M. Simas Chem. Phys. Lett. 177, 98 (1991)

Theoretical Determination of the Spectroscopic Constants of the MgC Molecule M. A. Castro, S. Canuto and F. Müller-Plathe Astrophys. J. Lett. 367, 69 (1991)

Theoretical Studies of the Absorption Spectra of Polycyclic Aromatic Hidrocarbons S. Canuto, M. C. Zerner and G. H. F. Diercksen Astrophys. J. 377, 150 (1991)

Effect of Three-Donor Cluster on Infrared Absorption of Semiconductor Systems A. Ferreira da Silva and S. Canuto Solid State Comm. 75, 9391 (1990)

Many-Electron Treatment for Chalcogen Complexes in Silicon A. Fazzio, A. Antonelli, H. F. de Paula Jr. and S. Canuto Semic. Sci. Techn. 5, 196 (1990)

Theoretical Interpretation of the Absorption and Ionization Spectra of the Paracyclophanes S. Canuto and M. C. Zerner J. Am. Chem. Soc. 112, 2114 (1990)

On the Inter-Ring Separation of the Lowest Excited and Ionized States of [2.2] Paracyclophane S. Canuto and M. C. Zerner Chem. Phys. Lett. 157, 353 (1989)

Introdução à Teoria de Perturbação de Muitos Corpos S. Canuto I Escola Brasileira de Estrutura Eletrônica, eds. J.D.M. Vianna, A. Fazzio, L.M. Brescansin an d S. Canuto, pp. 185-247, Editora Universidade de Brasília (1989)

Correlations Effects and Structural Stability in Si O, S and N, A. Antonelli, O. A. Valle do Amaral, S. Canuto and A. Fazzio Current Topics on Semiconductors, p. 103, World Scientific (1988). Eds. O. Hipólito, A. Fazzio and G.E. Marques

Coupled Cluster Polarization Propagator Study of the Photodetachment Cross Section of Li- S. Canuto, J. Geertsen, F. Müller-Plathe and G. E. Scuseria J. Phys. B 21, 3891 (1988)

Photosubstitution Studies in Deactivates Aromatics. Absence of Photovalence Isomerization in Chlorobenzene S. D. McDermott, J. M. Lally, W. J. Spillane, D. Cronin, P. Caplan and S. Canuto J. Chem. Res earch 142 (1988)

The Dipole Polarizability of Li- S. Canuto, W. Duch, J. Geertsen, F. Muller-Plathe, J. Oddershede and G. E. Scuseria Chem. Phys. Lett. 147, 435 (1988)

Correlated Calculations of the Electron Affinity of HC2 E. G. Lima and S. Canuto Int. J. of Quant. Chem. Symp. 34, 22, 199 (1988)

A Comparison of Different Many-Body Perturbation Theory Calculations of the Ground State of SiS E. G. Lima and S. Canuto Int. J. of Quant. Chem. 33, 395 (1988)

Intra-d Excitations: Comparison Between Approaches for Impurities in Semiconductors M. Makiuchi, A. Fazzio and S. Canuto Phys. Rev. B 37, 4770 (1988)

Many-Body Perturbation Theory and Polarization Propagator Studies of the Structure, Energetics and Excitation Spectrum of CO3 S. Canuto and G. H. F. Diercksen Chem. Phys. 120, 375 (1988)

The Structure of HSSi+ as Determined by Fourth-Order Many-Body Perturbation Theory E. G. Lima and S. Canuto Chem. Phys. Lett. 144, 362 (1988)

A Complete Fourth-Order Many-Body Perturbation Theory Study of the Ground State of SiS E. G. Lima and S. Canuto

Química Nova 11, 59 (1988); artigo convidado para edição especial Finite-Field Hartree-Fock Calculations of Atomic and Molecular Polarizabilities S. Canuto Revista Brasileira de Física 18, 121 (1988)

Many-Body Studies of the Structure and Spectra of CO3 S. Canuto and G. H. F. Diercksen Int. J. Quantum Chem. Symp. 32, 21, 759 (1987)

The Absorption Spectrum of Benzene and Some Benzene-Like Systems S. Canuto Acta Sud Am. Química 6, 47 (1986)

Many-Electron Treatment of the Off-Center Substitutional O in Si S. Canuto and A. Fazzio Phys. Rev. B 33, 4432 (1986)

A Core-Excited Rydberg State of SiF A. Cesar, L. B. Dantas and S. Canuto J. Mol. Structure, Theochem, 139, 109 (1986)

Vibrational Line-Width of F1s Core-Hole States M. R. Chacon and S. Canuto Chem. Phys. Lett. 120, 86 (1985)

Relaxation and Vibrational Structure in the Deepest Ionized States of SiS A. César and S. Canuto J. Mol. Structure, Theochem, 133, 221 (1985)

Theoretical Study of the Core-Ionized States of NF A. Cesar and S. Canuto Revista Brasileira de Física 14, 114 (1984)

The Virial Theorem and the Factorized Wave Function Approach to Perturbation Theory. Applications to the Spherical Stark and Spherical Quadratic Zeeman Problems in Hydrogen J. R. Silva and S. Canuto Phys. Lett. A 106, 1 (1984)

Macroscopic Description of Molecular Structural Changes M. A. F. Gomes and S. Canuto J. Phys. B 17, 1711 (1984)

On the Spherical Quadratic Zeeman Problem in Hydrogen J. R. Silva and S. Canuto Phys. Lett. A 101, 326 (1984)

Vibrational Excitation of Tripler Core-Ionized States of BeF M. R. Chacon and S. Canuto Chem. Phys. 87, 17 (1984)

Semi-Empirical Study of the Interacting Potentials for H+ + CO and H+ + NO+ S. Canuto Revista Brasileira de Física 13, 747 (1983)

On the n+p*(B3u) - n-p (B2g) Splitting in Pyrazine S. Canuto Revista Brasileira de Física 13, 73 (1983)

Renner Splitting in the First Ionized States of BeF2 M. Braga, S. Canuto and M. A. F. Gomes Chem. Phys. Lett. 101, 55 (1983)

Vibrational Excitation Following the S1s Core Ionization of CS S. Canuto and L. M. Reyes Chem. Phys. Lett. 96, 591 (1983)

Another Approach to the Spherical Stark Problem in Hydrogen J. R. Silva and S. Canuto Phys. Lett. A 88, 282 (1982)

A comparison of theoretical models for interpreting the photoelectron spectrum of borazine W. P. Anderson, W. D. Edwards, M. C. Zerner and S. Canuto Chem. Phys. Lett. 88, 185 (1982)

Structural Phase Transition in Molecules M. A. F. Gomes and S. Canuto J. Phys. B 15, 1307 (1982)

Electronic Splitting Between the 3B2 and 3A2 States of BeF2 S. Canuto, and M. Braga J. Mol. Structure, Theochem, 88, 209 (1982)

Electronic States of Silabenzene L. M. Reyes and S. Canuto J. Mol. Structure 89, 77 (1982)

Ab Initio Studies of the Photodissociations in the First Excited States ????? of PH3 J. Muller, H. Agren and S. Canuto J. Chem. Phys. 76, 5060 (1982)

Theoretical Calculations of Lanthanides 4f-4f Intensities O. L. Malta, A. A. S. da Gama and S. Canuto Revista Brasileira de Física 12, 563 (1982)

Quebra de Simetria em Hartree-Fock: Soluções Localizadas em Moléculas S. Canuto Revista Brasileira de Física 12, 459 (1982)

Spin-Unrestricted Hartree-Fock Study of the Ground State of BeF2- S. Canuto J. Phys. B 14, 3537 (1981)

Alternating Polarity and Friedel Oscillations S. Canuto, J. L. Calais and O. Goscinski J. Phys. B 14, 1409 (1981)

Theoretical Studies of Photodissociation and Rydbergization in the First Triplet State (3s3A''2) of Ammonia J. Muller and S. Canuto Chem. Phys. Lett. 70, 236 (1980)

Broken Orbital Symmetry Study of Low-Lying Excited and N15 Ionized States of Pyrazine S. Canuto, O. Goscinski and M. Zerner Chem. Phys. Lett. 68, 232 (1979)

Study of the Predissociation of NH3 in the 3sA2 State from Ab Initio UHF Calculations S. Canuto J. Phys. B 12, 3149 (1979)

Continuum Contribution to Polarizabilities and Scaling S. Canuto and O. Goscinski Int. J. Quantum Chem. 16, 985 (1979)

Stationarity of Resonant Pole Trajectories in Complex Scaling S. Canuto and O. Goscinski Int. J. Quantum Chem. 14, 383 (1978)

New Basis Set for Molecular Calculation: A Study of AHn Molecules Using the Complete Neglet of Differential Overlap Method of Boyd and Whitehead S. Canuto and J. D. M. Vianna J. Phys. B 8, 2987 (1975)