Browsing by Author Custodio, R

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PreviewIssue DateTitleAuthor(s)AdvisorType
2002Exact Gaussian expansions of Slater-type atomic orbitalsGomes, ASP; Custodio, R-Artigo de periódico
2014A study of the rotational barriers for some organic compounds using the G3 and G3CEP theoriesPereira, DH; Ducati, LC; Rittner, R; Custodio, R-Artigo de periódico
2010A theoretical and spectroscopic study of conformational structures of piroxicamde Souza, KF; Martins, JA; Pessine, FBT; Custodio, R-Artigo de periódico
2010Accurate calculation of C1s core electron binding energies of some carbon hydrates and substituted benzenesTakahata, Y; Marques, AD; Custodio, R-Artigo de periódico
1997A universal basis set to be used along with pseudopotentialsGiordan, M; Custodio, R; Morgon, NH-Artigo de periódico
2013Simultaneous electroanalytical determination of hydroquinone and catechol in the presence of resorcinol at an SiO2/C electrode spin-coated with a thin film of Nb2O5Canevari, TC; Arenas, LT; Landers, R; Custodio, R; Gushikem, Y-Artigo de periódico
2009Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theoryTakahata, Y; Marques, AD; Custodio, R-Artigo de periódico
2003Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional studySensato, FR; Custodio, R; Longo, E; Safont, VS; Andres, J-Artigo de periódico
2002A convenient preparation of 1,2,3,4,5,6,7,8-octahydro-naphthalene skeleton. Synthesis of (+/-)-isocaridieneImamura, PM; Costa, M; Custodio, R-Artigo de periódico
1997Basis set modeling for molecular calculations using effective core potentialGiordan, M; Custodio, R-Artigo de periódico
2013Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elementsRocha, CMR; Pereira, DH; Morgon, NH; Custodio, R-Artigo de periódico
2006Analysis of the segmented contraction of basis functions using density matrix theoryCustodio, R; Gomes, ASP; Sensato, FR; Santos Trevas, JMD-Artigo de periódico
1996Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular propertiesGiordan, M; Custodio, R; Trigo, JR-Artigo de periódico
2003Comments on the quantum Monte Carlo method and the density matrix theoryPoliti, JRD; Custodio, R-Artigo de periódico
2006Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to XeGomes, ASP; Custodio, R; Visscher, L-Artigo de periódico
1999Regioselectivity of the nitration of phenol by acetyl nitrate adsorbed on silica gelRodrigues, JAR; de Oliveira, AP; Moran, PJS; Custodio, R-Artigo de periódico
2003Electronic and structural properties of SnxTi1-xO2 solid solutions: a periodic DFT studySensato, FR; Custodio, R; Longo, E; Beltran, A; Andres, J-Artigo de periódico
2014Electroactive Properties of 1-propyl-3-methylimidazolium Ionic Liquid Covalently Bonded on Mesoporous Silica Surface: Development of an Electrochemical Sensor Probed for NADH, Dopamine and Uric Acid DetectionMaroneze, CM; Rahim, A; Fattori, N; da Costa, LP; Sigoli, FA; Mazali, IO; Custodio, R; Gushikem, Y-Artigo de periódico
2006Polynomial expansion of basis sets: Alternatives to fully optimized exponentsGomes, ASP; Custodio, R-Artigo de periódico
2009The Auger spectra and the calculation of double-ionization potentials for H2O and NH3 using the Diffusion Quantum Monte Carlo methodStreit, L; Custodio, R-Artigo de periódico