Browsing by Author Custodio, R

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PreviewIssue DateTitleAuthor(s)AdvisorType
1996Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular propertiesGiordan, M; Custodio, R; Trigo, JR-Artigo de periódico
2002Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2Sensato, FR; Custodio, R; Calatayud, M; Beltran, A; Andres, J; Sambrano, JR; Longo, E-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
2011Double ionization energies of HCl, HBr, Cl-2 and Br-2 molecules: An MRCI studyStreit, L; Machado, FBC; 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
2003Theoretical investigation of the conformational behaviour of 3-monosubstituted 2-methylpropenesSchuquel, ITA; Custodio, R; Oliveira, PR; Rittner, R-Artigo de periódico
2007Theoretical investigation of the reducing capacity of sodium borohydride and sodium acetoxyborohydride derivativesMachado, MA; Braga, ACH; Custodio, R-Artigo de periódico
1999Theoretical studies of Nile Red by ab initio and semiempirical methodsDias, LC; Custodio, R; Pessine, FBT-Artigo de periódico
1997Curve fitting of mathematical functions to experimental data.Custodio, R; DeAndrade, JC; Augusto, F-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
1997Basis set modeling for molecular calculations using effective core potentialGiordan, M; Custodio, R-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
2003An electron transfer mechanism of O-4 formationPavao, AC; Paula, JCD; Custodio, R; Taft, CA-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
2010Accurate calculation of C1s core electron binding energies of some carbon hydrates and substituted benzenesTakahata, Y; Marques, AD; 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
1997A universal basis set to be used along with pseudopotentialsGiordan, M; Custodio, R; Morgon, NH-Artigo de periódico
2010A theoretical and spectroscopic study of conformational structures of piroxicamde Souza, KF; Martins, JA; Pessine, FBT; Custodio, R-Artigo de periódico
2006An investigation of chlorophenol proton affinities and their influence on the biological activity of microorganismsBasheer, MM; Custodio, R; Volpe, PLO; Rittner, R-Artigo de periódico
2008An investigation of the electronic structure of some 3-monosubstituted-2-methylpropenes through computational chemistry and photoelectron spectroscopySchuquel, ITA; Ducati, LC; Custodio, R; Rittner, R; Klapstein, D-Artigo de periódico