• Proceedings of the Korean Geotechical Society Conference
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• 2001.10a
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• pp.281-292
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• 2001

The evaluation of the allowable bearing capacity is the most important step in the design of a foundation. An accurate evaluation of the effect of all factors such as the physical properties of the soil located beneath the area, the size of the area, the depth of foundation, and the position of the water table is impracticable Therefore, the designer is compelled to estimate the allowable bearing capacity on the basis of simple semiempirical rules under cohesionless soils. This paper deals with semiemperical rules for determining allowable bearing capacity based on observed relations between the results of standard penetration test. Additional comparisions between the results of the theoretical methods and the emperical rules are performed to suggest more conservative design for the engineer.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.850-858
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• 2010

The electronic absorption spectra of five Schiff bases derived from 2-hydroxy-1-naphthaldehyde with glycine, alanine, leucine, valine and phenylalanine have been measured in various solvents. The observed bands were assigned to the proper electronic transitions and compared with the predicted transitions at the semiempirical level of theory. The calculated equilibrium constants are in agreement with the experimental results, predicting the existence of all studied compounds predominantly or completely in keto-imine tautomerism. On the other hand, a correlation between $\nu\;(cm^{-1})$ (main frequency of each compound) and the well known solvent parameters $E_T$ (30), $\varepsilon_T$, $\pi^*$ been made. Furthermore, the acid dissociation constants, $pK_a$, were determined by using three different spectrophotometric methods.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.487-490
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• 1993

A semiempirical methods (PM3-CI-UHF. etc.) for the evaluation of ground and excited state electronic structures of psoralens are applied to angelicin with thymine. The photocycloaddition reaction of angelicin with thymine were deduced to be formed by their preferable HSOMO-LUMO interactions. The photoadduct was inferred to be a C$_{4-}$cycloaddition product with the stereochemistry of cis-anti formed through [2+2] addition reaction between, the 3,4 double bonds of angelicin and the 5,6-double bond of thymine.

• Bulletin of the Korean Chemical Society
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• v.19 no.12
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• pp.1314-1319
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• 1998

Electronic structures and properties of the organometallic precursors [Me2AlNHR]2 (R =Me, iPr, and tBu) have been calculated by the semiempirical (ASED-MO, MNDO, AM1 and PM3) methods. Optimized structures obtained from the MNDO, AM1, and PM3 calculations indicate that the N-C bond lengths are considerably affected by the change of the R groups bonded to nitrogen, but the bond lengths of the Al-N and Al-C bonds are little affected. This result is useful in explaining the experimental results for the elimination of the R groups bonded to nitrogen, and could serve as a guide in designing an optimum precursor for the AlN thin film formation.

• Journal of Integrative Natural Science
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• v.5 no.3
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• pp.175-181
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• 2012

Oxepane high explosives substituted to explosive group such as azido, nitrato and hydrazino are investigated theoretically the acid catalyzed reaction using the semiempirical MINDO/3, MNDO and AM1 methods to use as the guidelines of high explosives. The nucleophilicity and basicity of oxepane high explosives can be explained by the value of negative charge on oxygen atom of oxepane and the reactivity in propagation step can be represented by the value of positive charge on carbon atom and low electrophile LUMO energy. It was known that carbenium ion was favorable due to the stable energy (19.507~32.101 Kcal/mol) between oxonium ion and carbenium ion in the process of cyclic oxonium ion of oxepane high explosives being converted to open carbenium ion in oxepane high explosives. The value of concentration of cyclic oxonium ion and open carbenium ion in equilibrium status was found to be a major determinant of mechanism, it was expected to react faster in the prepolymer propagation step in SN1 mechanism than in that of $S_N2$.

• Journal of Photoscience
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• v.7 no.2
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• pp.67-71
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• 2000

A quantum-chemical investigation on the conformations and electronic properties of trans(diphenyl-diheterocyclic) ethenes(t-PHEs) as building block for fully $\pi$-conjuated polymer are performed in order to display the effects of heterocyclic ring substitution. Structures for the molecules, t-PHEs were fully optimized by using semiempirical AM1, PM3 methods, and ab initio HF methods, with 6-31G basic set. The potential energy curves with respect to the change of single are obtained by using ab initio HF/6-31G basic set. The curves are not similar shapes in the molecules with respect to heterocyclic rings. It is shown that the steric repulsion interactions between phenyl ring and heterocyclic ring are subjected to different type with the respect to each heterocyclic ring. Electronic properties of the molecules were molecules were obtained by applying the optimized structures and selected geometries to the extended Huckel method. To investigate the change of HOMO-LUMO gap with respedt to the torsion angle, we select the optimized structures. By using the results, the dependency of conjugation for the energy gaps is analyzed. For t-PHE the energy gap increase up to 0.52 eV compared with its planar structure. In the cases of t-PHE and t-PHE, the energy gap increase by 1.29 and 1.15 eV, respectively, compared with its planar structure.

• Nuclear Engineering and Technology
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• v.49 no.7
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• pp.1423-1430
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• 2017

Detonation cell width is an important parameter in hydrogen explosion assessments. The experimental data on gas detonation are statistically analyzed to establish a universal method to numerically predict detonation cell widths. It is commonly understood that detonation cell width, ${\lambda}$, is highly correlated with the characteristic reaction zone width, ${\delta}$. Classical parametric regression methods were widely applied in earlier research to build an explicit semiempirical correlation for the ratio of ${\lambda}/{\delta}$. The obtained correlations formulate the dependency of the ratio ${\lambda}/{\delta}$ on a dimensionless effective chemical activation energy and a dimensionless temperature of the gas mixture. In this paper, support vector regression (SVR), which is based on nonparametric machine learning, is applied to achieve functions with better fitness to experimental data and more accurate predictions. Furthermore, a third parameter, dimensionless pressure, is considered as an additional independent variable. It is found that three-parameter SVR can significantly improve the performance of the fitting function. Meanwhile, SVR also provides better adaptability and the model functions can be easily renewed when experimental database is updated or new regression parameters are considered.

• Journal of the Korean Chemical Society
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• v.39 no.5
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• pp.338-343
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• 1995

The electronic structure of photoskinsensitizing 8-azapsoralen and 4,4',5'-trimethyl-8-azapsoralen has been investigated by the semiempirical (PM3-CI-UHF, etc) methods. The formation of molecular complexes between ground thymine and excited azapsoralen is discussed in terms of charge transfer interaction. The results indicated that the most probable orientation through C4-cycloaddition of 3,4-double bond of azapsoralen and 5,6-double bond of thymine bases, expecially photoadducts were inferred to be a trans-anti azapsoralen(3,4) < > Thymine(5,6) and trans-anti 4,4',5'-trimethyl-8-azapsoralen (3,4) < > Thymine(5,6).

• Journal of the Korean Chemical Society
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• v.38 no.1
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• pp.8-12
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• 1994

The structure-activity studies are described for the photoreaction of naturally occuring psoralen with thymine. Thymine <> psoralen <> thymine photodiadducts from DNA is studied as a model for the charge transfer interaction by the semiempirical methods (PM3-CI-UHF, etc.). The relative structural activities of psoralen, and photoadducts are analyzed in terms of their differing abilities of psoralen and photoadducts are investigated both with regard to their abilities to complex and to intercalate with thymine base. The photoadducts were inferred to be a trans-anti Psoralen(3,4) <> Thymine(5,6) and cis-anti Thymine(5,6) <> (4',5')Psoralen(3,4) <> Thymine.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.704-710
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• 2004

A poly(1-hexyl-3,4-dimethyl-2,5-pyrrolylene) (PHDP) was prepared and its luminescence in tetrahydrofuran (THF) was studied. When PHDP is excited by UV light, it produces very strong blue luminescence. The quantum yield of PHDP (Q = 36.9%) is much greater than that of the monomer, 1-hexyl-3,4-dimethylpyrrole (HDP) with Q = 0.61%. The principal luminescence of PHDP has a single decay component with ca. 1 ns, whereas the decay of HDP is complicated. The molecular structure and conformational behavior of HDP and the oligomers up to trimer have been also determined by ab initio Hartree-Fock (HF/6-31$G^{**}$), density functional theory (DFT-B3LYP/6-31$G^{**}$), and semiempirical (ZINDO) methods. According to the results of calculations, it is proposed that the enhanced quantum yield of the polymer PHDP results mostly from the ${\pi}$-conjugation between neighboring pyrrole rings.