Hidalgo M, Coutinho K, Canuto S.  2015.  Behavior of the dielectric constant of Ar near the critical point. Physical Review E. 91(3)

Silva DL, Fonseca RD, Vivas MG, Ishow E., Canuto S, Mendonca CR, De Boni L.  2015.  Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives. The Journal of Chemical Physics. 142(6):064312.

Cabral BJCosta, Rivelino R, Coutinho K, Canuto S.  2015.  A first principles approach to the electronic properties of liquid and supercritical CO2. The Journal of Chemical Physics. 142(2):024504.

Vivas MG, Silva DL, Rodriguez RDF, Canuto S, Malinge érémy, Ishow éna, Mendonca CR, De Boni L.  2015.  Interpreting the First-Order Electronic Hyperpolarizability for a Series of Octupolar Push–Pull Triarylamine Molecules Containing Trifluoromethyl. The Journal of Physical Chemistry C. 119(22):12589-12597.

Modesto-Costa L, Canuto S, Mukherjee PK.  2015.  Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential. Physics of Plasmas. 22(3):032902.

Cabral BJCosta, Rivelino R, Coutinho K, Canuto S.  2015.  Probing Lewis Acid–Base Interactions with Born–Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p -Nitroaniline in Supercritical CO ₂. The Journal of Physical Chemistry B. 119(26):8397-8405.

Bistafa C, Georg HC, Canuto S.  2014.  Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π–π* excited state structure and properties of uracil in water. Computational and Theoretical Chemistry. 1040-1041:312-320.

de Oliveira EM, Freitas TC, Coutinho K, Varella árcioT do N, Canuto S, Lima MAP, Bettega árcioHF.  2014.  Communication: Transient anion states of phenol…(H2O)n (n = 1, 2) complexes: Search for microsolvation signatures. The Journal of Chemical Physics. 141(5):051105.

Cabral BJC, Coutinho K, Canuto S.  2014.  Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar2. Chemical Physics Letters. 612:266-272.

Cabral BJC, Cruzeiro íciusWilian D, Coutinho K, Canuto S.  2014.  Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum. Chemical Physics Letters. 595-596:97-102.

Vivas MG, Silva DL, Malinge érémy, Boujtita M, śny R, Bartkowiak W, Ågren H, Canuto S, De Boni L, Ishow éna et al..  2014.  Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules. Scientific Reports. 4

Caputo íaCristina, Provasi PF, Benitez ía, Georg HC, Canuto S, Coutinho K.  2014.  Monte Carlo–Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water. The Journal of Physical Chemistry A. 118(32):6239-6247.

Hidalgo M, Rivelino R, Canuto S.  2014.  Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p -Nitroaniline in Supercritical CO ₂. Journal of Chemical Theory and Computation. 10(4):1554-1562.

Silva DL, N. Murugan A, Kongsted J, Ågren H, Canuto S.  2014.  Self-Aggregation and Optical Absorption of Stilbazolium Merocyanine in Chloroform. The Journal of Physical Chemistry B. 118(7):1715-1725.

Gester RM, Bistafa C, Georg HC, Coutinho K, Canuto S.  2014.  Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment. Theoretical Chemistry Accounts. 133(1)

Cabral BJC, Coutinho K, Canuto S.  2013.  Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol. The Journal of Chemical Physics. 138(22):225102.

Vivas MG, Silva DL, De Boni L, Bretonniere Y, Andraud C, Laibe-Darbour F, Mulatier J.-C., śny R, Bartkowiak W, Canuto S et al..  2013.  Revealing the Electronic and Molecular Structure of Randomly Oriented Molecules by Polarized Two-Photon Spectroscopy. The Journal of Physical Chemistry Letters. 4(10):1753-1759.

Orozco-Gonzalez Y, Bistafa C, Canuto S.  2013.  Solvent Effect on the Stokes Shift and on the Nonfluorescent Decay of the Daidzein Molecular System. The Journal of Physical Chemistry A. 117(21):4404-4411.

Bistafa C, Canuto S.  2013.  Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil. Theoretical Chemistry Accounts. 132(1)

Hidalgo M, Canuto S.  2013.  A theoretical study of the spectral shifts of Xe atom in Ar environment. Physics Letters A. 377(28-30):1720-1724.

Modesto-Costa L, Coutinho K, Mukherjee PK, Canuto S.  2012.  Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment. Chemical Physics Letters. 533:25-29.

Orestes E, Chaudhuri P, Canuto S.  2012.  Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol. Molecular Physics. 110(5):297-306.

Georg HC, Canuto S.  2012.  Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method. The Journal of Physical Chemistry B. 116(36):11247-11254.

Vivas MG, Silva DL, De Boni L, Bretonniere Y, Andraud C, Laibe-Darbour F, Mulatier J.-C., śny R, Bartkowiak W, Canuto S et al..  2012.  Experimental and Theoretical Study on the One- and Two-Photon Absorption Properties of Novel Organic Molecules Based on Phenylacetylene and Azoaromatic Moieties. The Journal of Physical Chemistry B. 116(50):14677-14688.

Jaramillo P, Coutinho K, Cabral BJCosta, Canuto S.  2012.  Ionization of chlorophyll-c2 in liquid methanol. Chemical Physics Letters. 546:67-73.