Výsledky vyhledávání - "TAKAHATA, Yuji"

Akademický článek

Symmetry-adapted HAM/3 method and its application to some symmetric molecules

Autor: Narita Susumu, Shibuya Tai-ichi, Fujiwara Fred Y., Takahata Yuji

Publikováno v: Journal of the Brazilian Chemical Society, Vol 15, Iss 3, Pp 445-449 (2004)

The semiempirical HAM/3 method developed by Lindholm and coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states. We have recently proposed a group-theoretical approach to remedy the i

Externí odkaz: https://doaj.org/article/24442b6f31ed43e8ab35e1ad8bc001c8

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Akademický článek

Is HAM/3 (hydrogenic atoms in molecules, version 3) a semiempirical version of dft (density functional theory) for ionization processes?

Autor: Takahata Yuji, Chong Delano P., Segala Maxmiliano

Publikováno v: Journal of the Brazilian Chemical Society, Vol 15, Iss 2, Pp 282-291 (2004)

We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86)/cc-pVTZ and

Externí odkaz: https://doaj.org/article/0f1544d8f31e469f883af9006d347ef9

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Akademický článek

Core electron binding energy (CEBE) shifts applied to structure activity relationship (SAR) analysis of neolignans

Autor: Costa M. Cristina A., Takahata Yuji

Publikováno v: Journal of the Brazilian Chemical Society, Vol 13, Iss 6, Pp 806-810 (2002)

Core electron binding energy shifts (deltaCEBE's) and CEBE of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of six neolignans studied. Using five selected deltaCEBE's of carbo

Externí odkaz: https://doaj.org/article/83c4f47968ff40b784e7578146b2cc7e

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Akademický článek

Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theory

Autor: Takahata, Yuji, Marques, Alberto Dos Santos, Custodio, Rogério

Publikováno v: In Journal of Molecular Structure: THEOCHEM 2009 916(1):119-124

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Akademický článek

Ionization energies, electron affinities and excitation energies of some steroid hormones calculated with the semiempirical HAM/3 method

Autor: Takahata Yuji, Vendrame Rosana

Publikováno v: Journal of the Brazilian Chemical Society, Vol 12, Iss 2, Pp 165-172 (2001)

Ionization energies, electron affinities and excitation energies of human sexual hormones such as testosterone, estradiol and related hormones were calculated with the semiempirical HAM/3 method. Observed photoelectron spectrum of androst-4-ene-3,17-

Externí odkaz: https://doaj.org/article/316c5bcbb3ca40b8a667a6fc3521fe45

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Akademický článek

Density-functional calculations of molecular electron affinities

Autor: Takahata Yuji, Chong Delano P.

Publikováno v: Journal of the Brazilian Chemical Society, Vol 10, Iss 5, Pp 354-358 (1999)

Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ). Outer valence Green?s functi

Externí odkaz: https://doaj.org/article/ba710b32da7744388327ef2da58ec728

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