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Real-space computation of dynamic hyperpolarizabilities (2001)

Iwata, J.-I. ; Yabana, K.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 115 (2001), S. 8773-8783

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A real-space method is developed to calculate molecular hyperpolarizabilities in the time-dependent density functional theory. The method is based on the response function formalism which was developed by Senatore and Subbaswamy for the third harmonic generation of rare-gas atoms [Phys. Rev. A 35, 2440 (1987)]. The response equations are discretized in real space employing a uniform grid representation in the three-dimensional Cartesian coordinate, and are solved with iterative methods such as conjugate-gradient and conjugate-residual methods. The method works efficiently for both small and large molecules, and for any nonlinear optical processes up to third order. The spatial convergence of the calculation can be examined with two intuitive parameters, the grid spacing and the spatial box size. Applications of our method are presented for rare-gas atoms and molecules, N2, H2O, C2H4, C6H6, and C60. Our results agree well with other calculations employing basis functions except for a slight deviation in a large molecule, C60. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1411996

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Overexpression of cyclin D1 in nonmelanocytic skin cancer (2000)

Liang, S.-B. ; Furihata, M. ; Takeuchi, T. ; [et al.]

Springer

Virchows Archiv 436 (2000), S. 370-376

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ISSN: 1432-2307

Keywords: Key words Cyclin D1 ; Skin cancer ; Differentiation ; Sun exposure ; Aging

Source: Springer Online Journal Archives 1860-2000

Topics: Medicine

Notes: Abstract Although the overexpression of cyclin D1 has been believed to play important roles in neoplastic transformation of some tumors, little is known about the function of cyclin D1 protein in carcinogenesis in human skin. A total of 307 patients with nonmelanocytic skin cancer, being 46 with Bowen’s disease (BOD), 134 with squamous cell carcinoma (SCC) and 127 with basal cell carcinoma (BCC), were investigated immunohistochemically using monoclonal antibody to cyclin D1 by the LSAB method, to assess the expression of cyclin D1 in skin cancer including its precursors. The positive rates of cyclin D1 immunostaining in BOD, SCC and BCC were 63.0%, 69.4% and 54.3%, respectively. The positive rates in dysplasia adjoining BOD, SCC and BCC were 43.6%, 67.9% and 59.8%, respectively. In morphologically normal skin, however, only 2 cases, 1 of SCC and 1 of BCC, exhibited positive staining. These findings suggested that overexpression of cyclin D1 is an early event in dysplastic lesions of skin. Overexpression of cyclin D1 was related to sun exposure, especially in dysplasia of SCC. The score for cyclin D1 expression in dysplasia of BCC was correlated with age. Expression of cyclin D1 markedly increased from normal skin through dysplasia to BOD, but was not significantly related to the degree of SCC differentiation. These findings demonstrate that the effect of cyclin D1 overexpression is restricted to proliferation of cells, so that they gain a growth advantage, but their differentiation is not increased. Comparison with the results for p53 protein expression in these tumors, a significant correlation with cyclin D1 expression was found in dysplasia in BOD and SCC, and in patients with BCC who were less than 74 years old. These findings suggested the hypothesis that prior aberrant p53 expression may affect or regulate the overexpression of cyclin D1.