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
2006Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to XeGomes, ASP; Custodio, R; Visscher, L-Artigo de periódico
2003Comments on the quantum Monte Carlo method and the density matrix theoryPoliti, JRD; Custodio, R-Artigo de periódico
2006Polynomial expansion of basis sets: Alternatives to fully optimized exponentsGomes, ASP; Custodio, R-Artigo de periódico
2005Why do peroxomolybdenum complexes chemoselectively oxidize the sulfur centers of unsaturated sulfides and sulfoxides? A DFT analysisSensato, FR; Custodio, R; Longo, E; Safont, VS; Andres, J-Artigo de periódico
2011Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atomsPereira, DH; Ramos, AF; Morgon, NH; Custodio, R-Artigo de periódico
2001Molecular structure of the molybdenum oxo-diperoxo compound MoO(O-2)(2)(OPy)(H2O): A computational and X-ray studySensato, FR; Cass, QB; Longo, E; Zukerman-Schpector, J; Custodio, R; Andres, J; Hernandes, MZ; Longo, RL-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
1998Infrared vibrational intensities, polar tensors, and core electron energies of the group IV hydrides and the fluorosilanesde Oliveira, AE; Guadagnini, PH; Custodio, R; Bruns, RE-Artigo de periódico
2002The use of the generator coordinate method for designing basis set. Application to oxo-diperoxo molybdenum complexesSensato, FR; Custodio, R; Cass, QB; Long, E; Hernandes, MZ; Longo, RL; Andres, J-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
1997A universal basis set to be used along with pseudopotentialsGiordan, M; Custodio, R; Morgon, NH-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
2010Accurate calculation of C1s core electron binding energies of some carbon hydrates and substituted benzenesTakahata, Y; Marques, AD; Custodio, R-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
2000The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydridesDe Souza, HF; Guadagnini, PH; Custodio, R; Goddard, JD-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
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