Browsing by Author Takahata, Y

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PreviewIssue DateTitleAuthor(s)AdvisorType
2007Core electron binding energy (CEBE) as descriptors in quantitative structure-activity relationship (QSAR) analysis of cytotoxicities of a series of simple phenolsTakahata, Y; Arakawa, M; Funatsu, K; Costa, MCA; Segala, M-Artigo de periódico
2003Inclusion compounds between alpha-, beta- and gamma-cyclodextrins: iron II lactate: a theoretical and experimental study using diffusion coefficients and molecular mechanicsLeite, RA; Lino, ACS; Takahata, Y-Artigo de periódico
2001Photophysical properties of 2,5-diphenyl-thiazolo[5,4-d]thiazolePinto, MR; Takahata, Y; Atvars, TDZ-Artigo de periódico
1998Ionization energies, electron affinities, and absorption spectrum of fullerene C-60 calculated with the semiempirical HAM/3 and CNDO/S methodsTakahata, Y; Hara, T; Narita, S; Shibuya, T-Artigo de periódico
1997Ionization energies and electron affinities of some steroids calculated with the semiempirical HAM/3 methodTakahata, Y; Vendrame, R-Artigo de periódico
2012DFT calculation of core- and valence-shell electron excitation and ionization energies of 2,1,3-benzothiadiazole C6H4SN2, 1,3,2,4-benzodithiadiazine C6H4S2N2, and 1,3,5,2,4-benzotrithiadiazepine C6H4S3N2Takahata, Y; Chong, DP-Artigo de periódico
2003DFT calculation of core-electron binding energiesTakahata, Y; Chong, DP-Artigo de periódico
2002QSPR study on partition coefficients: Quantum-mechanical descriptors and multivariate analysisBorges, EG; Takahata, Y-Artigo de periódico
2003QSAR of progestogens: Use of a priori and computed molecular descriptors and molecular graphicsKiralj, R; Takahata, Y; Ferreira, MMC-Artigo de periódico
2005QSAR study of inibition by coumarins of IQ induced mutation in S-typhimurium TA98Okamoto, AK; Gaudio, AC; Marque, ADS; Takahata, Y-Artigo de periódico
2009QSAR of Clerodane Diterpenoids with Cytotoxic and Antitumoral Activity Against V-79 CellsCramer, B; Takahata, Y-Artigo de periódico
2008QSAR modeling of nucleosides against amastigotes of Leishmania donovani using logistic regression and classification treeOliveira, KMG; Takahata, Y-Artigo de periódico
2000QSAR and molecular graphics analysis of N-2-phenylguanines as inhibitors of herpes simplex virus thymidine kinasesGaudio, AC; Richards, WG; Takahata, Y-Artigo de periódico
2005Theoretical evaluation of SiO2/Nb2O5 interface using density function theoryLino, ACS; Francisco, MSP; Takahata, Y; Gushikem, Y-Artigo de periódico
2003Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of neolignans tested against Leishmania donovaniCosta, MCA; Takahata, Y-Artigo de periódico
2003Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of cytotoxicities of a series of simple phenolsCosta, MCA; Gaudio, AC; Takahata, Y-Artigo de periódico
2004Elucidation of inclusion compounds between beta-cyclodextrin/local anaesthetics structure: a theoretical and experimental study using differential scanning calorimetry and molecular mechanicsPinto, LMA; de Jesus, MB; de Paula, E; Lino, ACS; Alderete, JB; Duarte, HA; Takahata, Y-Artigo de periódico
2005Electronic and structural effects in muscular relaxants: Riparin I and Riparin IIIMarques, ADS; Zheng, C; Lin, CT; Takahata, Y; Barbosa-Filho, JM; Gutierrez, SJC-Artigo de periódico
2008Density functional theory calculation of 2p spectra of SiH(4), PH(3), H(2)S, HCl, and ArChong, DP; Segala, M; Takahata, Y; Baerends, EJ-Artigo de periódico
2006Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase moleculesSegala, M; Takahata, Y; Chong, DP-Artigo de periódico