| Year |
Citation |
Score |
| 2024 |
Queiroz MH, Alves TV, Rivelino R, Canuto S. Influence of Solvents and Halogenation on ESIPT of Benzimidazole Derivatives for Designing Turn-on Fluorescence Probes. Acs Omega. 9: 22102-22111. PMID 38799309 DOI: 10.1021/acsomega.4c00488 |
0.647 |
|
| 2023 |
Ramos TN, Franco LR, Silva DL, Canuto S. Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach. The Journal of Chemical Physics. 159. PMID 37439475 DOI: 10.1063/5.0152308 |
0.37 |
|
| 2022 |
Valverde D, Georg HC, Canuto S. Free-Energy Landscape of the S2 Reaction CHBr + Cl → CHCl + Br in Different Liquid Environments. The Journal of Physical Chemistry. B. 126: 3685-3692. PMID 35543431 DOI: 10.1021/acs.jpcb.1c10282 |
0.308 |
|
| 2021 |
Assis Oliveira LB, Fonseca TL, Cabral BJC, Coutinho K, Canuto S. Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water. The Journal of Chemical Physics. 155: 174504. PMID 34742206 DOI: 10.1063/5.0065723 |
0.358 |
|
| 2021 |
Cardenuto MH, Cezar HM, Mikkelsen KV, Sauer SPA, Coutinho K, Canuto S. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 251: 119434. PMID 33465576 DOI: 10.1016/j.saa.2021.119434 |
0.355 |
|
| 2020 |
Vequi-Suplicy CC, Orozco-Gonzalez Y, Lamy MT, Canuto S, Coutinho K. A new interpretation of the absorption and the dual fluorescence of Prodan in solution. The Journal of Chemical Physics. 153: 244104. PMID 33380080 DOI: 10.1063/5.0025013 |
0.322 |
|
| 2020 |
Sanches de Araújo AV, Valverde D, Canuto S, Borin AC. Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: , , and . The Journal of Physical Chemistry. A. 124: 6834-6844. PMID 32786984 DOI: 10.1021/Acs.Jpca.0C03398 |
0.434 |
|
| 2020 |
Cezar HM, Canuto S, Coutinho K. DICE: A Monte Carlo code for molecular simulation including Configurational Bias Monte Carlo method. Journal of Chemical Information and Modeling. PMID 32470296 DOI: 10.1021/Acs.Jcim.0C00077 |
0.356 |
|
| 2020 |
Ramos TN, Canuto S, Champagne B. Unraveling the electric field-induced second harmonic generation responses of stilbazolium ion pairs complexes in solution using a multiscale simulation method. Journal of Chemical Information and Modeling. PMID 32282208 DOI: 10.1021/Acs.Jcim.9B01161 |
0.325 |
|
| 2020 |
Ludwig V, Ludwig ZMdC, Valverde D, Georg H, Canuto S. Free energy gradient for understanding the stability and properties of neutral and charged L-alanine molecule in water Journal of Molecular Liquids. 319: 114109. DOI: 10.1016/J.Molliq.2020.114109 |
0.421 |
|
| 2020 |
Cezar HM, Canuto S, Coutinho K. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities Journal of Molecular Liquids. 307: 112924. DOI: 10.1016/J.Molliq.2020.112924 |
0.465 |
|
| 2020 |
Ramos TN, Silva DL, Cabral BJ, Canuto S. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment Journal of Molecular Liquids. 301: 112405. DOI: 10.1016/J.Molliq.2019.112405 |
0.395 |
|
| 2020 |
Gester R, Carrano RSG, Provasi PF, Bistafa C, Canuto S. Theoretical analysis of the influence of C–H $$\cdots $$⋯ O bonds on the NMR constants of uracil in DMSO Theoretical Chemistry Accounts. 139: 1-10. DOI: 10.1007/S00214-020-02670-4 |
0.4 |
|
| 2019 |
Colherinhas G, Oliveira LBA, Castro MA, Fonseca TL, Coutinho K, Canuto S. On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method Journal of Molecular Liquids. 294: 111611. DOI: 10.1016/J.Molliq.2019.111611 |
0.431 |
|
| 2019 |
Cezar HM, Canuto S, Coutinho K. Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25688 |
0.309 |
|
| 2018 |
Bistafa C, Kitamura Y, Nagaoka M, Canuto S. Microscopic Origin of Different Hydration Pattern of Paranitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method. The Journal of Physical Chemistry. B. PMID 30160963 DOI: 10.1021/Acs.Jpcb.8B06439 |
0.449 |
|
| 2018 |
Lacerda EG, Sauer SPA, Mikkelsen KV, Coutinho K, Canuto S. Theoretical study of the NMR chemical shift of Xe in supercritical condition. Journal of Molecular Modeling. 24: 62. PMID 29464335 DOI: 10.1007/S00894-018-3600-4 |
0.446 |
|
| 2018 |
Abegão LMG, Fonseca RD, Ramos TN, Mahuteau-Betzer F, Piguel S, Joatan RJ, Mendonça CR, Canuto S, Silva DL, Boni LD. Oxazole Dyes With Potential For Photoluminescence Bioprobes: A Two-Photon Absorption Study Journal of Physical Chemistry C. 122: 10526-10534. DOI: 10.1021/Acs.Jpcc.8B01904 |
0.376 |
|
| 2017 |
Orozco-Gonzalez Y, Manathunga M, Marín MDC, Agathangelou D, Jung KH, Melaccio F, Ferré N, Haacke S, Coutinho K, Canuto S, Olivucci M. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation. PMID 29112449 DOI: 10.1021/Acs.Jctc.7B00860 |
0.328 |
|
| 2017 |
Valverde D, Vasconcelos Sanches de Araujo A, Carlos Borin A, Canuto S. Electronic structure and absorption spectra of fluorescent nucleoside analogues. Physical Chemistry Chemical Physics : Pccp. 19: 29354-29363. PMID 29075734 DOI: 10.1039/C7Cp04885H |
0.382 |
|
| 2017 |
Cardenuto MH, Coutinho K, Canuto S. Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point Advances in Quantum Chemistry. 74: 253-265. DOI: 10.1016/Bs.Aiq.2016.06.006 |
0.346 |
|
| 2017 |
Ramos TN, Canuto S. A theoretical study of the low-lying excited states and the photophysics of dimethoxy curcumin in cyclohexane and acetonitrile Theoretical Chemistry Accounts. 136: 1-9. DOI: 10.1007/S00214-017-2108-9 |
0.435 |
|
| 2016 |
Assis Oliveira LB, L Fonseca T, Costa Cabral BJ, Coutinho K, Canuto S. Hydration effects on the electronic properties of eumelanin building blocks. The Journal of Chemical Physics. 145: 084501. PMID 27586929 DOI: 10.1063/1.4961147 |
0.464 |
|
| 2016 |
Cabral BJ, Coutinho K, Canuto S. A First Principles Approach to the Dynamics and Electronic Properties of p-Nitroaniline in Water. The Journal of Physical Chemistry. A. PMID 27187208 DOI: 10.1021/Acs.Jpca.6B01797 |
0.465 |
|
| 2016 |
Orozco-Gonzalez Y, Tarakeshwar P, Canuto S, Mujica V. Solvent Effects on the Dynamic Polarizability and Raman Response of Hybrid Molecule-Metal Oxide Nanoparticles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27145884 DOI: 10.1002/Cphc.201600164 |
0.324 |
|
| 2016 |
Cornetta LM, Coutinho K, Canuto S, Varella MTdN. Free energy barrier for dissociation of the guanosine monophosphate anion in water European Physical Journal D. 70: 176. DOI: 10.1140/Epjd/E2016-70155-0 |
0.43 |
|
| 2016 |
Modesto-Costa L, Mukherjee PK, Canuto S. A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He Chemical Physics Letters. 655: 91-95. DOI: 10.1016/J.Cplett.2016.05.040 |
0.313 |
|
| 2016 |
Manzoni V, Coutinho K, Canuto S. An insightful approach for understanding solvatochromic reversal Chemical Physics Letters. 655: 30-34. DOI: 10.1016/J.Cplett.2016.05.028 |
0.333 |
|
| 2016 |
Modesto-Costa L, Canuto S, Mukherjee PK, Fricke B. A simple model for a theoretical study of the spectral line shifts of alkali atoms attached to helium nanodroplets Chemical Physics Letters. 644: 142-146. DOI: 10.1016/J.Cplett.2015.11.002 |
0.369 |
|
| 2016 |
Bistafa C, Modesto-Costa L, Canuto S. A complete basis set study of the lowest n–π* and π–π* electronic transitions of acrolein in explicit water environment Theoretical Chemistry Accounts. 135: 129. DOI: 10.1007/S00214-016-1891-Z |
0.416 |
|
| 2015 |
Cabral BJ, Rivelino R, Coutinho K, Canuto S. Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2. The Journal of Physical Chemistry. B. PMID 26039255 DOI: 10.1021/Acs.Jpcb.5B02902 |
0.695 |
|
| 2015 |
Hidalgo M, Coutinho K, Canuto S. Behavior of the dielectric constant of Ar near the critical point. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 91: 032115. PMID 25871062 DOI: 10.1103/Physreve.91.032115 |
0.346 |
|
| 2015 |
Silva DL, Fonseca RD, Vivas MG, Ishow E, Canuto S, Mendonca CR, De Boni L. Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives. The Journal of Chemical Physics. 142: 064312. PMID 25681911 DOI: 10.1063/1.4906893 |
0.405 |
|
| 2015 |
Cabral BJ, Rivelino R, Coutinho K, Canuto S. A first principles approach to the electronic properties of liquid and supercritical CO2. The Journal of Chemical Physics. 142: 024504. PMID 25591369 DOI: 10.1063/1.4905256 |
0.683 |
|
| 2015 |
Orestes E, Bistafa C, Rivelino R, Canuto S. Including thermal disorder of hydrogen bonding to describe the vibrational circular dichroism spectrum of zwitterionic L-alanine in water. The Journal of Physical Chemistry. A. 119: 5099-106. PMID 25424499 DOI: 10.1021/Jp508205K |
0.703 |
|
| 2015 |
Modesto-Costa L, Canuto S, Mukherjee PK. Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential Physics of Plasmas. 22. DOI: 10.1063/1.4913681 |
0.343 |
|
| 2015 |
Vivas MG, Silva DL, Rodriguez RDF, Canuto S, Malinge J, Ishow E, Mendonca CR, De Boni L. Interpreting the First-Order Electronic Hyperpolarizability for a Series of Octupolar Push-Pull Triarylamine Molecules Containing Trifluoromethyl Journal of Physical Chemistry C. 119: 12589-12597. DOI: 10.1021/Acs.Jpcc.5B02386 |
0.415 |
|
| 2015 |
Modesto-Costa L, Mukherjee PK, Canuto S. Theoretical study of the spectral shift of the absorption line of Rb and Cs in liquid helium Chemical Physics Letters. 633: 256-260. DOI: 10.1016/J.Cplett.2015.05.065 |
0.376 |
|
| 2015 |
Cardenuto MH, Coutinho K, Cabral BJC, Canuto S. Chapter Thirteen – Electronic Properties in Supercritical Fluids: The Absorption Spectrum of p-Nitroaniline in Supercritical Water Advances in Quantum Chemistry. 71: 323-339. DOI: 10.1016/Bs.Aiq.2015.03.006 |
0.468 |
|
| 2014 |
Hidalgo M, Rivelino R, Canuto S. Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p-Nitroaniline in Supercritical CO2. Journal of Chemical Theory and Computation. 10: 1554-62. PMID 26580369 DOI: 10.1021/Ct401081E |
0.722 |
|
| 2014 |
de Oliveira EM, Freitas TC, Coutinho K, Varella MT, Canuto S, Lima MA, Bettega MH. Communication: Transient anion states of phenol…(H₂O)n (n = 1, 2) complexes: search for microsolvation signatures. The Journal of Chemical Physics. 141: 051105. PMID 25106562 DOI: 10.1063/1.4892066 |
0.411 |
|
| 2014 |
Caputo MC, Provasi PF, Benitez L, Georg HC, Canuto S, Coutinho K. Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water Journal of Physical Chemistry A. 118: 6239-6247. PMID 25046573 DOI: 10.1021/Jp411303N |
0.432 |
|
| 2014 |
Vivas MG, Silva DL, Malinge J, Boujtita M, Zaleśny R, Bartkowiak W, Ågren H, Canuto S, De Boni L, Ishow E, Mendonca CR. Molecular structure-optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules. Scientific Reports. 4: 4447. PMID 24658327 DOI: 10.1038/Srep04447 |
0.381 |
|
| 2014 |
Silva DL, Murugan NA, Kongsted J, Ã…gren H, Canuto S. Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform. The Journal of Physical Chemistry. B. 118: 1715-25. PMID 24467553 DOI: 10.1021/Jp411178H |
0.372 |
|
| 2014 |
Silva DL, Barreto RC, Lacerda EG, Coutinho K, Canuto S. One- and two-photon absorption of fluorescein dianion in water: a study using S-QM/MM methodology and ZINDO method. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 63-75. PMID 23669507 DOI: 10.1016/j.saa.2013.04.035 |
0.309 |
|
| 2014 |
Cabral BJC, Coutinho K, Canuto S. Dynamics of endo- vs. Exo-complexation and electronic absorption of calix[4]arene-Ar2 Chemical Physics Letters. 612: 266-272. DOI: 10.1016/J.Cplett.2014.08.036 |
0.384 |
|
| 2014 |
Cabral BJC, Cruzeiro VWD, Coutinho K, Canuto S. Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum Chemical Physics Letters. 595: 97-102. DOI: 10.1016/J.Cplett.2014.01.047 |
0.392 |
|
| 2014 |
Bistafa C, Georg HC, Canuto S. 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: 312-320. DOI: 10.1016/J.Comptc.2014.04.024 |
0.465 |
|
| 2014 |
Gester RM, Bistafa C, Georg HC, Coutinho K, Canuto S. Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment Theoretical Chemistry Accounts. 133: 1424. DOI: 10.1007/S00214-013-1424-Y |
0.448 |
|
| 2013 |
Vivas MG, Silva DL, De Boni L, Bretonniere Y, Andraud C, Laibe-Darbour F, Mulatier JC, Zaleśny R, Bartkowiak W, Canuto S, Mendonca CR. Revealing the Electronic and Molecular Structure of Randomly Oriented Molecules by Polarized Two-Photon Spectroscopy. The Journal of Physical Chemistry Letters. 4: 1753-9. PMID 26282990 DOI: 10.1021/Jz4007004 |
0.412 |
|
| 2013 |
Colherinhas G, Fonseca TL, Castro MA, Coutinho K, Canuto S. Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents Journal of Chemical Physics. 139: 94502-94502. PMID 24028122 DOI: 10.1063/1.4819694 |
0.391 |
|
| 2013 |
Cabral BJ, Coutinho K, Canuto S. Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c(2) in liquid methanol. The Journal of Chemical Physics. 138: 225102. PMID 23781823 DOI: 10.1063/1.4808177 |
0.383 |
|
| 2013 |
Freitas TC, Coutinho K, Varella MTdN, Lima MAP, Canuto S, Bettega MHF. 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. Journal of Chemical Physics. 138: 174307. PMID 23656134 DOI: 10.1063/1.4803119 |
0.428 |
|
| 2013 |
Orozco-Gonzalez Y, Bistafa C, Canuto S. Solvent effect on the Stokes shift and on the nonfluorescent decay of the daidzein molecular system. The Journal of Physical Chemistry. A. 117: 4404-11. PMID 23646994 DOI: 10.1021/Jp4021646 |
0.445 |
|
| 2013 |
Hidalgo M, Canuto S. A theoretical study of the spectral shifts of Xe atom in Ar environment Physics Letters A. 377: 1720-1724. DOI: 10.1016/J.Physleta.2013.05.008 |
0.377 |
|
| 2013 |
Bistafa C, Canuto S. Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil Theoretical Chemistry Accounts. 132: 1299. DOI: 10.1007/S00214-012-1299-3 |
0.427 |
|
| 2012 |
Vivas MG, Silva DL, De Boni L, Bretonniere Y, Andraud C, Laibe-Darbour F, Mulatier JC, Zaleśny R, Bartkowiak W, Canuto S, Mendonca CR. 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: 14677-88. PMID 23171365 DOI: 10.1021/Jp310731T |
0.409 |
|
| 2012 |
Georg HC, Canuto S. 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: 11247-54. PMID 22894550 DOI: 10.1021/Jp304201B |
0.437 |
|
| 2012 |
Orozco-Gonzalez Y, Coutinho K, Peon J, Canuto S. 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. The Journal of Chemical Physics. 137: 054307. PMID 22894348 DOI: 10.1063/1.4738757 |
0.388 |
|
| 2012 |
Debnath PK, Chakrabarti B, Das TK, Canuto S. Structural properties and energetics of diffuse 87Rb clusters in three-dimension. The Journal of Chemical Physics. 137: 014301. PMID 22779642 DOI: 10.1063/1.4730972 |
0.351 |
|
| 2012 |
Silva DL, Murugan NA, Kongsted J, Rinkevicius Z, Canuto S, Ågren H. The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution. The Journal of Physical Chemistry. B. 116: 8169-81. PMID 22694126 DOI: 10.1021/Jp3032034 |
0.457 |
|
| 2012 |
Orestes E, Chaudhuri P, Canuto S. Effect of hydrogen bond formation on the elastic molecular scattering: a case study with methanol Molecular Physics. 110: 297-306. DOI: 10.1080/00268976.2011.646012 |
0.395 |
|
| 2012 |
Silva DL, De Boni L, Correa DS, Costa SCS, Hidalgo AA, Zilio SC, Canuto S, Mendonca CR. Two-photon absorption in oxazole derivatives: An experimental and quantum chemical study Optical Materials. 34: 1013-1018. DOI: 10.1016/J.Optmat.2011.12.009 |
0.365 |
|
| 2012 |
Jaramillo P, Coutinho K, Cabral BJC, Canuto S. Ionization of chlorophyll-c 2 in liquid methanol Chemical Physics Letters. 546: 67-73. DOI: 10.1016/J.Cplett.2012.07.040 |
0.378 |
|
| 2012 |
Modesto-Costa L, Coutinho K, Mukherjee PK, Canuto S. Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment Chemical Physics Letters. 533: 25-29. DOI: 10.1016/J.Cplett.2012.02.068 |
0.383 |
|
| 2012 |
Ueno LT, Lopes C, Malaspina T, Roberto-Neto O, Canuto S, Machado FB. Theoretical study of the XP3 (X=Al, B, Ga) clusters Chemical Physics. 399: 23-27. DOI: 10.1016/J.Chemphys.2011.06.004 |
0.397 |
|
| 2012 |
Gester RM, Georg HC, Fonseca TL, Provasi PF, Canuto S. A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water Theoretical Chemistry Accounts. 131: 1220. DOI: 10.1007/S00214-012-1220-0 |
0.451 |
|
| 2011 |
Manzoni V, Lyra ML, Coutinho K, Canuto S. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water. The Journal of Chemical Physics. 135: 144103. PMID 22010694 DOI: 10.1063/1.3644894 |
0.441 |
|
| 2011 |
Das TK, Chakrabarti B, Canuto S. Use of correlated potential harmonic basis functions for the description of the 4He trimer and small clusters. The Journal of Chemical Physics. 134: 164106. PMID 21528949 DOI: 10.1063/1.3583365 |
0.386 |
|
| 2011 |
Garrido JD, Ballester MY, Orozco-González Y, Canuto S. CASPT2 study of the potential energy surface of the HSO2 system. The Journal of Physical Chemistry. A. 115: 1453-61. PMID 21323334 DOI: 10.1021/Jp108460V |
0.344 |
|
| 2011 |
De Boni L, Correa DS, Silva DL, Gonçalves PJ, Zilio SC, Parra GG, Borissevitch IE, Canuto S, Mendonca CR. Experimental and theoretical study of two-photon absorption in nitrofuran derivatives: Promising compounds for photochemotherapy. The Journal of Chemical Physics. 134: 014509. PMID 21219009 DOI: 10.1063/1.3514911 |
0.372 |
|
| 2011 |
Jaramillo P, Coutinho K, Cabral BJC, Canuto S. Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol Chemical Physics Letters. 516: 250-253. DOI: 10.1016/J.Cplett.2011.10.016 |
0.456 |
|
| 2011 |
Oliveira LBA, Fonseca TL, Coutinho K, Canuto S. 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 Chemical Physics Letters. 514: 251-256. DOI: 10.1016/J.Cplett.2011.08.056 |
0.419 |
|
| 2011 |
Mateus MPS, Galamba N, Cabral BJC, Coutinho K, Canuto S. Electronic properties of a methane-water solution Chemical Physics Letters. 506: 183-189. DOI: 10.1016/J.Cplett.2011.03.013 |
0.424 |
|
| 2010 |
Manzoni V, Lyra ML, Gester RM, Coutinho K, Canuto S. Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies. Physical Chemistry Chemical Physics : Pccp. 12: 14023-33. PMID 20856965 DOI: 10.1039/C0Cp00122H |
0.425 |
|
| 2010 |
Canuto S, Coutinho K, Cabral BJ, Zakrzewski VG, Ortiz JV. Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion. The Journal of Chemical Physics. 132: 214507. PMID 20528031 DOI: 10.1063/1.3431081 |
0.34 |
|
| 2010 |
Fonseca TL, Coutinho K, Canuto S. Hydrogen bond interactions between acetone and supercritical water. Physical Chemistry Chemical Physics : Pccp. 12: 6660-5. PMID 20411194 DOI: 10.1039/B926527A |
0.423 |
|
| 2010 |
Pasali? H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. Journal of Computational Chemistry. 31: 2046-55. PMID 20127744 DOI: 10.1002/Jcc.21491 |
0.447 |
|
| 2010 |
Dutra AS, Castro MA, Fonseca TL, Fileti EE, Canuto S. Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections. The Journal of Chemical Physics. 132: 034307. PMID 20095739 DOI: 10.1063/1.3298914 |
0.424 |
|
| 2010 |
Silva DL, Coutinho K, Canuto S. Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water Molecular Physics. 108: 3125-3130. DOI: 10.1080/00268976.2010.497779 |
0.459 |
|
| 2010 |
Orozco-González Y, Coutinho K, Canuto S. Excited state electronic polarization and reappraisal of the n ← π∗ emission of acetone in water Chemical Physics Letters. 499: 108-112. DOI: 10.1016/J.Cplett.2010.09.033 |
0.421 |
|
| 2010 |
Barreto RC, Canuto S. Characterization and spectroscopic analysis of phenol-ethanol hydrogen bonded clusters Chemical Physics Letters. 496: 236-242. DOI: 10.1016/J.Cplett.2010.07.058 |
0.369 |
|
| 2010 |
Costa Cabral BJ, Coutinho K, Canuto S. Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach Chemical Physics Letters. 495: 40-45. DOI: 10.1016/J.Cplett.2010.06.040 |
0.398 |
|
| 2010 |
Ludwig V, da Costa ZM, do Amaral MS, Borin AC, Canuto S, Serrano-Andrés L. Photophysics and photostability of adenine in aqueous solution: A theoretical study Chemical Physics Letters. 492: 164-169. DOI: 10.1016/J.Cplett.2010.04.048 |
0.328 |
|
| 2010 |
Chaudhuri P, Canuto S. Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase Chemical Physics Letters. 491: 86-90. DOI: 10.1016/J.Cplett.2010.03.078 |
0.396 |
|
| 2010 |
Kongsted J, Mennucci B, Coutinho K, Canuto S. Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches Chemical Physics Letters. 484: 185-191. DOI: 10.1016/J.Cplett.2009.11.026 |
0.411 |
|
| 2010 |
Jaramillo P, Coutinho K, Canuto S. Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment International Journal of Quantum Chemistry. 110: 2371-2377. DOI: 10.1002/Qua.22591 |
0.432 |
|
| 2009 |
Jaramillo P, Coutinho K, Canuto S. Solvent effects in chemical processes. water-assisted proton transfer reaction of pterin in aqueous environment. The Journal of Physical Chemistry. A. 113: 12485-95. PMID 19754044 DOI: 10.1021/Jp903638N |
0.427 |
|
| 2009 |
Gester RM, Georg HC, Canuto S, Caputo MC, Provasi PF. NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method. The Journal of Physical Chemistry. A. 113: 14936-42. PMID 19746949 DOI: 10.1021/Jp9050484 |
0.431 |
|
| 2009 |
Fonseca TL, Georg HC, Coutinho K, Canuto S. Polarization and spectral shift of benzophenone in supercritical water. Journal of Physical Chemistry A. 113: 5112-5118. PMID 19323549 DOI: 10.1021/Jp809694W |
0.45 |
|
| 2009 |
Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model. The Journal of Physical Chemistry. B. 113: 4314-22. PMID 19320524 DOI: 10.1021/Jp808210Y |
0.467 |
|
| 2009 |
Barreto RC, Coutinho K, Georg HC, Canuto S. Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition. Physical Chemistry Chemical Physics : Pccp. 11: 1388-96. PMID 19224040 DOI: 10.1039/B816912H |
0.514 |
|
| 2009 |
Mata RA, Cabral BJ, Millot C, Coutinho K, Canuto S. Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach. The Journal of Chemical Physics. 130: 014505. PMID 19140620 DOI: 10.1063/1.3054184 |
0.399 |
|
| 2009 |
Sil AN, Canuto S, Mukherjee PK. Spectroscopy of Confined Atomic Systems: Effect of Plasma Advances in Quantum Chemistry. 58: 115-175. DOI: 10.1016/S0065-3276(09)00708-4 |
0.326 |
|
| 2009 |
Fonseca TL, Castro MA, Cabral BJC, Coutinho K, Canuto S. Dipole polarizability and Rayleigh light scattering by the hydrated electron Chemical Physics Letters. 481: 73-77. DOI: 10.1016/J.Cplett.2009.09.048 |
0.405 |
|
| 2008 |
Fonseca TL, Coutinho K, Canuto S. The isotropic nuclear magnetic shielding constants of acetone in supercritical water: a sequential Monte Carlo/quantum mechanics study including solute polarization. The Journal of Chemical Physics. 129: 034502. PMID 18647026 DOI: 10.1063/1.2951995 |
0.437 |
|
| 2008 |
Almeida TS, Coutinho K, Costa Cabral BJ, Canuto S. Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach. The Journal of Chemical Physics. 128: 014506. PMID 18190203 DOI: 10.1063/1.2804420 |
0.439 |
|
| 2008 |
Malaspina T, Coutinho K, Canuto S. Analyzing the n ®p * electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory Journal of the Brazilian Chemical Society. 19: 305-311. DOI: 10.1590/S0103-50532008000200017 |
0.514 |
|
| 2008 |
Chaudhuri P, Canuto S. Conformational behavior of different possible ways of oligoglycine formation in a solvent-free environment Journal of Molecular Structure-Theochem. 849: 25-32. DOI: 10.1016/J.Theochem.2007.10.013 |
0.376 |
|
| 2008 |
Ludwig V, Amaral MSd, da Costa ZM, Borin AC, Canuto S, Serrano-Andrés L. 2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study Chemical Physics Letters. 463: 201-205. DOI: 10.1016/J.Cplett.2008.08.031 |
0.377 |
|
| 2008 |
Fileti EE, Castro MA, Canuto S. Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol Chemical Physics Letters. 452: 54-58. DOI: 10.1016/J.Cplett.2007.12.059 |
0.375 |
|
| 2008 |
Fonseca TL, Coutinho K, Canuto S. Polarization and solvatochromic shift of ortho-betaine in water Chemical Physics. 349: 109-114. DOI: 10.1016/J.Chemphys.2007.12.026 |
0.479 |
|
| 2007 |
Ludwig V, Coutinho K, Canuto S. A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water. Physical Chemistry Chemical Physics : Pccp. 9: 4907-12. PMID 17912421 DOI: 10.1039/B704335J |
0.486 |
|
| 2007 |
Fonseca TL, Coutinho K, Canuto S. Probing supercritical water with the n-pi* transition of acetone: a Monte Carlo/quantum mechanics study. The Journal of Chemical Physics. 126: 034508. PMID 17249885 DOI: 10.1063/1.2428293 |
0.493 |
|
| 2007 |
Georg HC, Coutinho K, Canuto S. Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization. The Journal of Chemical Physics. 126: 034507. PMID 17249884 DOI: 10.1063/1.2426346 |
0.47 |
|
| 2007 |
Malaspina T, Fileti EE, Riveros JM, Canuto S. Ab initio study of the isomeric equilibrium of the HCN...H2O and H2O...HCN hydrogen-bonded clusters. The Journal of Physical Chemistry. A. 110: 10303-8. PMID 16928122 DOI: 10.1021/JP062780P |
0.365 |
|
| 2007 |
Fileti EE, Georg HC, Coutinho KR, Canuto S. Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study Journal of the Brazilian Chemical Society. 18: 74-84. DOI: 10.1590/S0103-50532007000100008 |
0.431 |
|
| 2007 |
Das TK, Canuto S, Kundu A, Chakrabarti B. Behavior of a Bose-Einstein condensate containing a large number of atoms interacting through a finite-range interatomic interaction Physical Review A. 75: 42705. DOI: 10.1103/Physreva.75.042705 |
0.343 |
|
| 2007 |
Kundu A, Chakrabarti B, Das TK, Canuto S. An approximate many-body calculation for trapped bosons with attractive interaction Journal of Physics B. 40: 2225-2239. DOI: 10.1088/0953-4075/40/12/001 |
0.374 |
|
| 2007 |
Malaspina T, Canuto S. On the relative abundance and interconversion of the two lowest isomers of AlP3 Chemical Physics Letters. 444: 247-251. DOI: 10.1016/J.Cplett.2007.07.039 |
0.341 |
|
| 2007 |
Coutinho K, Georg HC, Fonseca TL, Ludwig V, Canuto S. An efficient statistically converged average configuration for solvent effects Chemical Physics Letters. 437: 148-152. DOI: 10.1016/J.Cplett.2007.02.012 |
0.393 |
|
| 2006 |
Lima MC, Coutinho K, Canuto S, Rocha WR. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study. The Journal of Physical Chemistry. A. 110: 7253-61. PMID 16737277 DOI: 10.1021/Jp060821B |
0.446 |
|
| 2006 |
Chaudhuri P, Canuto S. Rayleigh scattering properties of small polyglycine molecules Journal of Molecular Structure-Theochem. 760: 15-20. DOI: 10.1016/J.Theochem.2005.10.039 |
0.368 |
|
| 2006 |
Georg HC, Coutinho K, Canuto S. Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition Chemical Physics Letters. 429: 119-123. DOI: 10.1016/J.Cplett.2006.08.047 |
0.447 |
|
| 2006 |
do Couto PC, Costa Cabral BJ, Canuto S. Electron binding energies of water clusters: Implications for the electronic properties of liquid water Chemical Physics Letters. 429: 129-135. DOI: 10.1016/J.Cplett.2006.08.046 |
0.428 |
|
| 2006 |
Cabral BC, Canuto S. Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’ Chemical Physics Letters. 417: 570-572. DOI: 10.1016/J.Cplett.2005.09.140 |
0.386 |
|
| 2006 |
Borin AC, Serrano-Andrés L, Ludwig V, Coutinho K, Canuto S. Theoretical electronic spectra of 2-aminopurine in vapor and in water International Journal of Quantum Chemistry. 106: 2564-2577. DOI: 10.1002/Qua.20967 |
0.449 |
|
| 2005 |
Georg HC, Coutinho K, Canuto S. Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water. The Journal of Chemical Physics. 123: 124307. PMID 16392482 DOI: 10.1063/1.2033750 |
0.533 |
|
| 2005 |
Ludwig V, Mukherjee PK, Coutinho K, Canuto S. Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study Physical Review A. 72: 62714. DOI: 10.1103/Physreva.72.062714 |
0.418 |
|
| 2005 |
Canuto S, Coutinho K, Mukherjee PK. The Dipole Polarizability of F− in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study Advances in Quantum Chemistry. 48: 141-150. DOI: 10.1016/S0065-3276(05)48010-7 |
0.443 |
|
| 2005 |
Georg HC, Coutinho K, Canuto S. A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study Chemical Physics Letters. 413: 16-21. DOI: 10.1016/J.Cplett.2005.07.036 |
0.366 |
|
| 2005 |
Malaspina T, Coutinho K, Canuto S. The relative stability of the two isomers of AlP3 Chemical Physics Letters. 411: 14-17. DOI: 10.1016/J.Cplett.2005.06.007 |
0.402 |
|
| 2005 |
Ueno LT, Roberto-Neto O, Canuto S, Machado FB. The low-lying electronic states of the GaN molecule Chemical Physics Letters. 413: 65-70. DOI: 10.1016/J.Cplett.2005.05.013 |
0.378 |
|
| 2005 |
Rivelino R, Cabral BJC, Coutinho K, Canuto S. Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation Chemical Physics Letters. 407: 13-17. DOI: 10.1016/J.Cplett.2005.03.049 |
0.678 |
|
| 2005 |
Cabral BJC, Canuto S. The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations Chemical Physics Letters. 406: 300-305. DOI: 10.1016/J.Cplett.2005.02.100 |
0.455 |
|
| 2005 |
Fileti EE, Canuto S. Calculated Infrared Spectra of Hydrogen-Bonded Methanol-Water, Water-Methanol, and Methanol-Methanol Complexes International Journal of Quantum Chemistry. 104: 808-815. DOI: 10.1002/Qua.20585 |
0.457 |
|
| 2005 |
Rivelino R, Canuto S. Theoretical investigation of hydrogen bonding in lactonitrile–water complexes International Journal of Quantum Chemistry. 103: 654-658. DOI: 10.1002/Qua.20535 |
0.698 |
|
| 2005 |
Fileti EE, Canuto S. Ab initio NMR study of the isomeric hydrogen-bonded methanol–water complexes International Journal of Quantum Chemistry. 102: 554-564. DOI: 10.1002/Qua.20437 |
0.418 |
|
| 2004 |
Coutinho K, Ludwig V, Canuto S. Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 69: 061902. PMID 15244612 DOI: 10.1103/Physreve.69.061902 |
0.43 |
|
| 2004 |
Fileti EE, Canuto S. A sequential Monte Carlo/Quantum Mechanics study of the dipole polarizability of liquid benzene Journal of Computational Methods in Sciences and Engineering. 4: 559-568. DOI: 10.3233/Jcm-2004-4403 |
0.408 |
|
| 2004 |
Rivelino R, Canuto S, Coutinho K. Conformational stability of furfural in aqueous solution: the role of hydrogen bonding Brazilian Journal of Physics. 34: 84-89. DOI: 10.1590/S0103-97332004000100012 |
0.684 |
|
| 2004 |
Ludwig V, Coutinho K, Canuto S. Sequential classical-quantum description of the absorption spectrum of the hydrated electron Physical Review B. 70: 214110. DOI: 10.1103/Physrevb.70.214110 |
0.447 |
|
| 2004 |
Hernandes MZ, Longo R, Coutinho K, Canuto S. Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study Physical Chemistry Chemical Physics. 6: 2088-2092. DOI: 10.1039/B315806C |
0.426 |
|
| 2004 |
Rivelino R, Canuto S. Conformational Stability of Lactonitrile-Water Complexes: An ab Initio Study Journal of Physical Chemistry A. 108: 1601-1607. DOI: 10.1021/Jp037177A |
0.699 |
|
| 2004 |
Fileti EE, Coutinho K, Canuto S. Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water? Advances in Quantum Chemistry. 47: 51-63. DOI: 10.1016/S0065-3276(04)47004-X |
0.44 |
|
| 2004 |
Fileti EE, Chaudhuri P, Canuto S. Relative strength of hydrogen bond interaction in alcohol–water complexes Chemical Physics Letters. 400: 494-499. DOI: 10.1016/J.Cplett.2004.10.149 |
0.442 |
|
| 2004 |
Coutinho K, Cabral BJC, Canuto S. Can larger dipoles solvate less? solute-solvent hydrogen bond and the differential solvation of phenol and phenoxy Chemical Physics Letters. 399: 534-538. DOI: 10.1016/J.Cplett.2004.10.063 |
0.441 |
|
| 2003 |
Fileti EE, Coutinho K, Malaspina T, Canuto S. Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 67: 061504. PMID 16241230 DOI: 10.1103/Physreve.67.061504 |
0.478 |
|
| 2003 |
Fileti EE, Rivelino R, Canuto S. Rayleigh light scattering of hydrogen bonded clusters investigated by means of ab initio calculations Journal of Physics B. 36: 399-408. DOI: 10.1088/0953-4075/36/2/319 |
0.673 |
|
| 2003 |
Rivelino R, Chaudhuri P, Canuto S. Quantifying multiple-body interaction terms in H-bonded HCN chains with many-body perturbation/coupled-cluster theories Journal of Chemical Physics. 118: 10593-10601. DOI: 10.1063/1.1575195 |
0.667 |
|
| 2003 |
Borin AC, Serrano-Andrés L, Ludwig V, Canuto S. Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole Phys. Chem. Chem. Phys.. 5: 5001-5009. DOI: 10.1039/B310702G |
0.355 |
|
| 2003 |
Guedes RC, Coutinho K, Costa Cabral BJ, Canuto S, Correia CF, Borges dos Santos RM, Martinho Simões JA. Solvent Effects on the Energetics of the Phenol O−H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile The Journal of Physical Chemistry A. 107: 9197-9207. DOI: 10.1021/Jp035912C |
0.445 |
|
| 2003 |
Guedes RC, Coutinho K, and BJCC,, Canuto S. Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution Journal of Physical Chemistry B. 107: 4304-4310. DOI: 10.1021/Jp0219449 |
0.435 |
|
| 2003 |
Coutinho K, Canuto S. The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water Journal of Molecular Structure-Theochem. 632: 235-246. DOI: 10.1016/S0166-1280(03)00302-6 |
0.497 |
|
| 2003 |
Coutinho K, Guedes RC, Cabral BJC, Canuto S. Electronic polarization of liquid water: Converged Monte Carlo-quantum mechanics results for the multipole moments Chemical Physics Letters. 369: 345-353. DOI: 10.1016/S0009-2614(02)02026-2 |
0.422 |
|
| 2003 |
Rissi E, Fileti EE, Canuto S. Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile–water Theoretical Chemistry Accounts. 110: 360-366. DOI: 10.1007/S00214-003-0488-5 |
0.407 |
|
| 2003 |
Ludwig V, Coutinho K, Borin AC, Canuto S. Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments International Journal of Quantum Chemistry. 95: 572-579. DOI: 10.1002/Qua.10688 |
0.475 |
|
| 2003 |
Rissi E, Rivelino R, Canuto S. Applications of density functional theory methods in millimeter-wave spectroscopy International Journal of Quantum Chemistry. 91: 575-585. DOI: 10.1002/Qua.10476 |
0.678 |
|
| 2002 |
Malaspina T, Coutinho K, Canuto S. Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water Journal of Chemical Physics. 117: 1692-1699. DOI: 10.1063/1.1485963 |
0.481 |
|
| 2002 |
Rivelino R, Coutinho K, Canuto S. 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 Journal of Physical Chemistry B. 106: 12317-12322. DOI: 10.1021/Jp026318Q |
0.712 |
|
| 2002 |
Chaudhuri P, Canuto S. Corrigendum to “An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy”[J. Mol. Struct. (Theochem) 577 (2002) 267–279] Journal of Molecular Structure-Theochem. 586: 241. DOI: 10.1016/S0166-1280(02)00173-2 |
0.366 |
|
| 2002 |
Trzesniak D, Caires ACF, Almeida PC, Canuto S. Quantum chemical studies of the spectroscopic properties of the E-64 protease inhibitor Journal of Molecular Structure-Theochem. 585: 129-141. DOI: 10.1016/S0166-1280(02)00041-6 |
0.441 |
|
| 2002 |
Chaudhuri P, Canuto S. An ab initio study of the peptide bond formation between alanine and glycine: electron correlation effects on the structure and binding energy Journal of Molecular Structure-Theochem. 577: 267-279. DOI: 10.1016/S0166-1280(01)00673-X |
0.44 |
|
| 2002 |
Canuto S, Coutinho K, Trzesniak D. New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents Advances in Quantum Chemistry. 41: 161-183. DOI: 10.1016/S0065-3276(02)41052-0 |
0.461 |
|
| 2002 |
Rivelino R, Ludwig V, Rissi E, Canuto S. Theoretical studies of hydrogen bonding in water -cyanides and in the base pair Gu - Cy Journal of Molecular Structure. 615: 257-266. DOI: 10.1016/S0022-2860(02)00227-2 |
0.724 |
|
| 2002 |
Rocha WR, Martins VM, Coutinho KR, Canuto S. Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach Theoretical Chemistry Accounts. 108: 31-37. DOI: 10.1007/S00214-002-0353-Y |
0.505 |
|
| 2002 |
Serrano A, Canuto S. Effect of bond-length alternation on the dipole hyperpolarizability of phenol blue International Journal of Quantum Chemistry. 87: 275-279. DOI: 10.1002/Qua.10120 |
0.385 |
|
| 2002 |
Quintão AD, Coutinho K, Canuto S. Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics International Journal of Quantum Chemistry. 90: 634-640. DOI: 10.1002/Qua.10059 |
0.48 |
|
| 2001 |
Almeida KJd, Coutinho K, Almeida WBd, Rocha WR, Canuto S. A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride Physical Chemistry Chemical Physics. 3: 1583-1587. DOI: 10.1039/B100374G |
0.494 |
|
| 2001 |
and RR, Canuto S. Theoretical Study of Mixed Hydrogen-Bonded Complexes: H2O···HCN···H2O and H2O···HCN···HCN···H2O Journal of Physical Chemistry A. 105: 11260-11265. DOI: 10.1021/Jp011966F |
0.463 |
|
| 2001 |
Coutinho K, Saavedra N, Serrano A, Canuto S. A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution Journal of Molecular Structure-Theochem. 539: 171-179. DOI: 10.1016/S0166-1280(00)00786-7 |
0.491 |
|
| 2001 |
Rocha WR, Almeida KJd, Coutinho KR, Canuto S. The electronic spectrum of N-methylacetamide in aqueous solution : a sequential Monte Carlo/quantum mechanical study Chemical Physics Letters. 345: 171-178. DOI: 10.1016/S0009-2614(01)00834-X |
0.442 |
|
| 2001 |
Rocha WR, Coutinho K, Almeida WBd, Canuto S. An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water Chemical Physics Letters. 335: 127-133. DOI: 10.1016/S0009-2614(01)00024-0 |
0.413 |
|
| 2000 |
Abreu EP, Castro MA, Costa MF, Canuto S. Calculated Infrared, Raman, and Rayleigh Properties of the CO(3) Molecule. Journal of Molecular Spectroscopy. 202: 281-284. PMID 10877958 DOI: 10.1006/Jmsp.2000.8129 |
0.405 |
|
| 2000 |
Coutinho K, Canuto S, Zerner MC. Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene Journal of Chemical Physics. 112: 9874-9880. DOI: 10.1063/1.481624 |
0.409 |
|
| 2000 |
Canuto S, Coutinho K, Zerner MC. Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution Journal of Chemical Physics. 112: 7293-7299. DOI: 10.1063/1.481332 |
0.429 |
|
| 2000 |
Coutinho K, Canuto S. Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n←π* shift of formaldehyde in water Journal of Chemical Physics. 113: 9132-9139. DOI: 10.1063/1.1320827 |
0.497 |
|
| 2000 |
Rivelino R, Canuto S. An ab initio study of the hydrogen-bonded H2O:HCN and HCN:H2O isomers Chemical Physics Letters. 322: 207-212. DOI: 10.1016/S0009-2614(00)00412-7 |
0.714 |
|
| 2000 |
Urahata S, Canuto S. Monte Carlo–quantum mechanics study of the UV–visible spectrum of benzophenone in water International Journal of Quantum Chemistry. 80: 1062-1067. DOI: 10.1002/1097-461X(2000)80:4/5<1062::Aid-Qua55>3.0.Co;2-3 |
0.419 |
|
| 2000 |
Canuto S, Coutinho K. From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water International Journal of Quantum Chemistry. 77: 192-198. DOI: 10.1002/(Sici)1097-461X(2000)77:1<192::Aid-Qua18>3.0.Co;2-2 |
0.504 |
|
| 1999 |
Serrano A, Canuto S, Castro MA. Calculated Raman and Rayleigh properties of the CaC molecule Journal of Molecular Structure: Theochem. 489: 29-34. DOI: 10.1016/S0166-1280(99)00029-9 |
0.423 |
|
| 1999 |
Cunha C, Canuto S. Ground state structure of C5H5 and van der Waals interaction with He and Ne Journal of Molecular Structure-Theochem. 464: 73-77. DOI: 10.1016/S0166-1280(98)00536-3 |
0.374 |
|
| 1999 |
Coutinho K, Saavedra N, Canuto S. Theoretical analysis of the hydrogen bond interaction between acetone and water Journal of Molecular Structure-Theochem. 466: 69-75. DOI: 10.1016/S0166-1280(98)00338-8 |
0.45 |
|
| 1999 |
Urahata S, Canuto S. Monte Carlo study of the temperature dependence of the hydrophobic hydration of benzene Chemical Physics Letters. 313: 235-240. DOI: 10.1016/S0009-2614(99)01018-0 |
0.391 |
|
| 1998 |
Piquini P, Canuto S, Fazzio A. Electronic and structural trends in small GaAs clusters Nanostructured Materials. 10: 635-647. DOI: 10.1016/S0965-9773(98)00091-9 |
0.36 |
|
| 1998 |
Cunha C, Canuto S. Theoretical analysis of the structure and bonding of the van der Waals cluster N2…C5H5 Physics Letters A. 241: 90-93. DOI: 10.1016/S0375-9601(98)00071-1 |
0.36 |
|
| 1998 |
Serrano A, Canuto S. Calculated Polarizabilities And Gradients : Rayleigh And Raman Scattering Activities For The Mgh Molecule Journal of Molecular Structure-Theochem. 432: 69-74. DOI: 10.1016/S0166-1280(98)00058-X |
0.367 |
|
| 1998 |
Serrano A, Canuto S. Structure dependence of the low‐lying excited states and the first dipole hyperpolarizability of phenol blue International Journal of Quantum Chemistry. 70: 745-750. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<745::Aid-Qua20>3.0.Co;2-# |
0.301 |
|
| 1998 |
Coutinho KR, Oliveira MJd, Canuto S. Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects International Journal of Quantum Chemistry. 66: 249-253. DOI: 10.1002/(Sici)1097-461X(1998)66:3<249::Aid-Qua6>3.0.Co;2-V |
0.405 |
|
| 1997 |
Silva JLF, Canuto S. The frequency dependence of the first dipole hyperpolarizability of dimethylaminoindoaniline Journal of Molecular Structure-Theochem. 394: 181-185. DOI: 10.1016/S0166-1280(96)04833-6 |
0.363 |
|
| 1997 |
Coutinho K, Canuto S. Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach Advances in Quantum Chemistry. 28: 89-105. DOI: 10.1016/S0065-3276(08)60209-9 |
0.402 |
|
| 1997 |
Urahata S, Coutinho K, Canuto S. Hydrophobic Interaction And Solvatochromic Shift Of Benzene In Water Chemical Physics Letters. 274: 269-274. DOI: 10.1016/S0009-2614(97)00642-8 |
0.413 |
|
| 1997 |
Serrano A, Canuto S. Quest for the ground state characterization of CaC Chemical Physics Letters. 269: 193-198. DOI: 10.1016/S0009-2614(97)00277-7 |
0.341 |
|
| 1997 |
Coutinho K, Canuto S, Zerner MC. Calculation Of The Absorption Spectrum Of Benzene In Condensed Phase. A Study Of The Solvent Effects International Journal of Quantum Chemistry. 65: 885-891. DOI: 10.1002/(Sici)1097-461X(1997)65:5<885::Aid-Qua52>3.0.Co;2-V |
0.395 |
|
| 1997 |
Canuto S. Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first‐row stable atomic anions International Journal of Quantum Chemistry. 63: 459-463. DOI: 10.1002/(Sici)1097-461X(1997)63:2<459::Aid-Qua17>3.0.Co;2-3 |
0.337 |
|
| 1995 |
Coutinho K, Canuto S, Fazzio A, Mota R. Cluster Calculation Of The Electronic Structure Of K3C60 Modern Physics Letters B. 9: 95-101. DOI: 10.1142/S0217984995000103 |
0.422 |
|
| 1995 |
Canuto S. A detailed theoretical analysis of the electron correlation contribution to the static dipole hyperpolarizabilities of atomic anions: H−, C− and F− Journal of Molecular Structure-Theochem. 335: 45-49. DOI: 10.1016/0166-1280(94)03981-P |
0.409 |
|
| 1995 |
Piquini P, Fazzio A, Canuto S. Ab initio self-consistent-field studies of the structure, energetics and bonding of small gallium arsenide clusters European Physical Journal D. 33: 125-131. DOI: 10.1007/Bf01437431 |
0.407 |
|
| 1995 |
Mota R, Cechin JC, Canuto S, Fazzio A. Metal—insulator transition in fullerides: K3C60 versus Na3C60 International Journal of Quantum Chemistry. 56: 217-219. DOI: 10.1002/Qua.560560823 |
0.304 |
|
| 1994 |
Canuto S, Castro MA, Mukherjee PK. Isotropic and anisotropic static dipole polarizabilities of the first-row stable atomic anions Physical Review A. 49: 3515-3518. DOI: 10.1103/Physreva.49.3515 |
0.34 |
|
| 1994 |
Lima GAR, Kintop JA, Fazzio A, Canuto S. Theoretical investigation of the electronic structure and absorption spectra of carbon cluster nanotubes Nanostructured Materials. 4: 11-18. DOI: 10.1016/0965-9773(94)90123-6 |
0.366 |
|
| 1994 |
Canuto S, Castro MA. Infrared intensity and Raman scattering activity for the SiC molecule Physics Letters A. 187: 243-246. DOI: 10.1016/0375-9601(94)90902-4 |
0.314 |
|
| 1994 |
Piquini P, Canuto S, Fazzio A. Structural and electronic studies of Ga3As3, Ga4As3, and Ga3As4 International Journal of Quantum Chemistry. 52: 571-577. DOI: 10.1002/Qua.560520851 |
0.424 |
|
| 1994 |
Canuto S. Extreme electron correlation effects on the electric properties of atomic anions International Journal of Quantum Chemistry. 52: 265-270. DOI: 10.1002/Qua.560520828 |
0.362 |
|
| 1993 |
Canuto S, Silva AFd. Influence of donor-triad molecules on the optical properties of semiconductors. Physical Review B. 48: 18261-18263. PMID 10008470 DOI: 10.1103/Physrevb.48.18261 |
0.395 |
|
| 1993 |
Cunha C, Canuto S, Fazzio A. Role played by N and N-N impurities in type-IV semiconductors. Physical Review B. 48: 17806-17810. PMID 10008410 DOI: 10.1103/Physrevb.48.17806 |
0.321 |
|
| 1993 |
Castro MA, Canuto S. Dipole moment, polarizability, and their derivatives for the SiC molecule Physical Review A. 48: 826-828. DOI: 10.1103/Physreva.48.826 |
0.37 |
|
| 1993 |
Canuto S, Castro MA, Sinha K. Theoretical determination of the spectroscopic constants of CaH+ Physical Review A. 48: 2461-2463. DOI: 10.1103/Physreva.48.2461 |
0.391 |
|
| 1993 |
Castro MA, Canuto S. Calculated dipole moment, static dipole polarizability, infrared intensity and raman scattering activity for the mgc molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 26: 4301-4306. DOI: 10.1088/0953-4075/26/22/031 |
0.434 |
|
| 1993 |
Castro MA, Canuto S. Coupled-cluster calculation of the static polarisabilities and hyperpolarisabilities of magnesium Physics Letters A. 176: 105-108. DOI: 10.1016/0375-9601(93)90324-S |
0.368 |
|
| 1993 |
Coutinho K, Canuto S. Theoretical description of the absorption spectra of solid and liquid benzene Journal of Molecular Structure-Theochem. 287: 99-106. DOI: 10.1016/0166-1280(93)87209-V |
0.431 |
|
| 1992 |
Fazzio A, Cunha CRMd, Canuto S. Ab Initio Cluster Calculation of Hyperfine Interactions and Total-Energy Surfaces for N in Diamond, Silicon and Germanium Materials Science Forum. 463-468. DOI: 10.4028/Www.Scientific.Net/Msf.83-87.463 |
0.351 |
|
| 1992 |
Castro MA, Canuto S, Müller-Plathe F. Many-body-perturbation-theory calculations of the microwave and vibrational constants of CaC Physical Review A. 46: 4415-4417. DOI: 10.1103/Physreva.46.4415 |
0.352 |
|
| 1992 |
Fazzio A, Cunha CRMD, Canuto S. Electronic and structural properties of N and N2 in type-IV semiconductors International Journal of Quantum Chemistry. 44: 667-672. DOI: 10.1002/Qua.560440859 |
0.317 |
|
| 1991 |
Castro MA, Canuto S, Muller-Plathe F. Theoretical determination of the spectroscopic constants of the MgC molecule The Astrophysical Journal. 367. DOI: 10.1086/185933 |
0.42 |
|
| 1991 |
Canuto S, Zerner MC, Diercksen GHF. Theoretical studies of the absorption spectra of polycyclic aromatic hydrocarbons Astrophysical Journal. 377: 150-157. DOI: 10.1086/170343 |
0.356 |
|
| 1991 |
Castro MA, Canuto S, Simas AM. Many-body perturbation theory and coupled-cluster calculations of the ground-state structure of CO3 Chemical Physics Letters. 177: 98-102. DOI: 10.1016/0009-2614(91)90182-9 |
0.41 |
|
| 1990 |
Fazzio A, Antonelli A, FerreiradePaula H, Canuto S. Many-electron treatment for chalcogen complexes in silicon Semiconductor Science and Technology. 5: 196-199. DOI: 10.1088/0268-1242/5/3/002 |
0.355 |
|
| 1990 |
Canuto S, Zerner MC. Theoretical interpretation of the absorption and ionization spectra of the paracyclophanes Journal of the American Chemical Society. 112: 2114-2120. DOI: 10.1021/Ja00162A011 |
0.345 |
|
| 1990 |
Silva AFd, Canuto S. Effect of three-donor cluster on infrared absorption of semiconductor systems Solid State Communications. 75: 939-941. DOI: 10.1016/0038-1098(90)90414-7 |
0.402 |
|
| 1989 |
Canuto S, Zerner MC. On the inter-ring separation of the lowest excited and ionized states of [2.2]paracyclophane Chemical Physics Letters. 157: 353-358. DOI: 10.1016/0009-2614(89)87261-6 |
0.371 |
|
| 1988 |
Makiuchi N, Fazzio A, Canuto S. Intra-d excitations: Comparison between approaches for impurities in semiconductors. Physical Review B. 37: 4770-4773. PMID 9945140 DOI: 10.1103/Physrevb.37.4770 |
0.339 |
|
| 1988 |
Canuto S, Diercksen GHF. Many-body perturbation theory and polarization propagator studies of the structure, energetics and excitation spectrum of CO3 Chemical Physics. 120: 375-381. DOI: 10.1016/0301-0104(88)87223-9 |
0.39 |
|
| 1988 |
Lima EG, Canuto S. The structure of HSSi+ as determined by fourth-order many-body perturbation theory Chemical Physics Letters. 144: 362-365. DOI: 10.1016/0009-2614(88)87129-X |
0.344 |
|
| 1988 |
Canuto S, Duch W, Geertsen J, Müller-Plathe F, Oddershede J, Scuseria G. The dipole polarizability of Li− Chemical Physics Letters. 147: 435-442. DOI: 10.1016/0009-2614(88)85005-X |
0.439 |
|
| 1988 |
Lima EG, Canuto S. Correlated calculations of the electron affinity of HC2 International Journal of Quantum Chemistry. 34: 199-205. DOI: 10.1002/Qua.560340823 |
0.431 |
|
| 1988 |
Lima EG, Canuto S. A comparison of different many-body perturbation theory calculations of the ground state of SiS International Journal of Quantum Chemistry. 33: 395-401. DOI: 10.1002/Qua.560330503 |
0.39 |
|
| 1986 |
Cesar A, Dantas LB, Canuto S. A core-excited rydberg state of SiF Journal of Molecular Structure-Theochem. 139: 109-112. DOI: 10.1016/0166-1280(86)80111-7 |
0.396 |
|
| 1985 |
Cesar A, Canuto S. Relaxation and vibration structure in the deepest ionized states of SiS Journal of Molecular Structure-Theochem. 133: 221-226. DOI: 10.1016/0166-1280(85)85019-3 |
0.373 |
|
| 1985 |
Chacon MR, Canuto S. Vibrational linewidth of F1s core-hole states Chemical Physics Letters. 120: 86-92. DOI: 10.1016/0009-2614(85)87018-4 |
0.378 |
|
| 1984 |
Gomes MAF, Canuto S. Macroscopic description of molecular structural changes Journal of Physics B. 17: 1711-1725. DOI: 10.1088/0022-3700/17/9/010 |
0.354 |
|
| 1984 |
Silva J, Canuto S. On the spherical quadratic Zeeman problem in hydrogen Physics Letters A. 101: 326-330. DOI: 10.1016/0375-9601(84)90848-X |
0.429 |
|
| 1984 |
Silva J, Canuto S. The virial theorem and the factorized wavefunction approach to perturbation theory. Application to the spherical Stark and spherical quadratic Zeeman problems in hydrogen Physics Letters A. 106: 1-4. DOI: 10.1016/0375-9601(84)90478-X |
0.391 |
|
| 1984 |
Canuto S, Chacon MR. Vibrational excitation of triplet core-ionized states of BeF Chemical Physics. 87: 17-22. DOI: 10.1016/0301-0104(84)85134-4 |
0.367 |
|
| 1983 |
Canuto S, Reyes LM. Vibrational excitation following the Sls core ionization of CS Chemical Physics Letters. 96: 591-594. DOI: 10.1016/0009-2614(83)80454-0 |
0.411 |
|
| 1983 |
Braga M, Canuto S, Gomes MAF. Renner spliting in the first ionized state of BeF2 Chemical Physics Letters. 101: 55-58. DOI: 10.1016/0009-2614(83)80304-2 |
0.393 |
|
| 1982 |
Silva JR, Canuto S. Another approach to the spherical Stark problem in hydrogen Physics Letters A. 88: 282-284. DOI: 10.1016/0375-9601(82)90069-X |
0.33 |
|
| 1982 |
Reyes LM, Canuto S. Electronic states of silabenzene Journal of Molecular Structure-Theochem. 89: 77-81. DOI: 10.1016/0166-1280(82)80154-1 |
0.359 |
|
| 1982 |
Anderson WP, Edwards WD, Zerner MC, Canuto S. A comparison of theoretical models for interpreting the photoelectron spectrum of borazine Chemical Physics Letters. 88: 185-192. DOI: 10.1016/0009-2614(82)83365-4 |
0.405 |
|
| 1981 |
Canuto S. Spin-unrestricted Hartree-Fock study of the ground state of BeF2- Journal of Physics B. 14: 3537-3542. DOI: 10.1088/0022-3700/14/19/006 |
0.377 |
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