• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.476-480
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• 1993

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

• Bulletin of the Korean Chemical Society
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• v.25 no.6
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• pp.847-851
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• 2004

The complexation characteristics of tetramethyl (1) and tetraethyl esters (2) of p-tert-butylcalix[4]arene with alkali metal cations have been investigated by ab initio calculation. The structures of endo- or exocomplexation of the hosts in cone conformation with alkali metal ions have been optimized using HF/6-31G method followed by B3LYP/6-31G(d) single point calculation. B3LYP/6-31G(d) calculations suggest that exo-complexation efficiencies of sodium ion to the cavity of lower rim of hosts 1 and 2 are 27.1 and 25.8 kcal/mol better than that of potassium ion, respectively. The exo-complexation efficiencies of potassium ion to the cavity of lower rim of hosts 1 and 2 are 33.3 and 31.5 kcal/mol better than the endo-complexation inside the upper rim (four aromatic rings) as expected from the experimental results. B3LYP/6-31G(d) calculation of the ethyl ester 2 shows 29.5 and 30.8 kcal/mol better exo-complexation efficiency for both sodium and potassium ions than the methyl ester 1.

• Bulletin of the Korean Chemical Society
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• v.10 no.4
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• pp.377-381
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• 1989

The spectroscopic properties of $FO^+$ and FO were investigated by ab initio calculation. Several different levels of theory, $MP3/6-31G^*,\;MP4/6-311G^*\;and\;CISD/6-31G^*$, were tried and compared with experimental results of FO. In the overall performance the CISD showed the best agreement. Based on these results the spectroscopic constants of $FO^+$ are predicted.

• Journal of Radiation Protection and Research
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• v.26 no.2
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• pp.93-99
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• 2001

Voxel head phantom for overcoming the limitation of mathematical phantom in depleting anatomical details was constructed and example dose calculation for BNCT was performed. The repeated structure algorithm of the general purpose Monte Carlo code, MCNP4B was applied for yokel Monte Carlo calculation. Simple binary yokel phantom and combinatorial geometry phantom composed of two materials were constructed for validating the voxel Monte Carlo calculation system. The tomographic images of VHP man provided by NLM(National Library of Medicine) were segmented and indexed to construct yokel head phantom. Comparison of doses for broad parallel gamma and neutron beams in AP and PA directions showed decrease of brain dose due to the attenuation of neutron in eye balls in case of yokel head phantom. The spherical tumor volume with diameter, 5cm was defined in the center of brain for BNCT dose calculation in which accurate 3 dimensional dose calculation is essential. As a result of BNCT dose calculation for downward neutron beam of 10keV and 40keV, the tumor dose is about doubled when boron concentration ratio between the tumor to the normal tissue is $30{\mu}g/g$ to $3{\mu}g/g$. This study established the voxel Monte Carlo calculation system and suggested the feasibility of precise dose calculation in therapeutic radiology.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.235-240
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• 2007

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3249-3252
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• 2013

We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.

• Applied Chemistry for Engineering
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• v.33 no.4
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• pp.425-430
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• 2022

L-alanine (LA, as an amino acid residue) pentamer model was used to investigate changes in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. LA pentamers having four conformation types [𝛽: 𝜑/𝜓=t-/t+, 𝛼: 𝜑/𝜓=g-/g-, PP_II: 𝜑/𝜓=g-/t+ and P-like: 𝜑/𝜓= g-/g+] were carried out by quantum chemical calculations (QCC) [B3LYP/6-31G(d,p)]. In LA, 𝛽, 𝛼, and P-like types did not change by optimization, having an intra-molecular hydrogen bond: NH⋯OC (H-bond), and PP_II types in the absence of H-bond were transformed into P-like at the designated 𝜓 of 140°, and to 𝛽 at that of 160° or 175°. P-like and 𝛼 were about 0.5 kcal/mol/mu more stable than 𝛽. In order to understand the processes of the transformations, the changes of 𝜑/𝜓, distances of NH-OC (d_NH/CO) and formation energies (𝜟E, kcal/mol/mu) were examined.

• International Journal of Advanced Culture Technology
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• v.11 no.2
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.837-845
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• 2009

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of 1 were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/ 6-31G(d,p). The relative stability of the conformers of 1 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) $\sim$ 1,2-alternate $\sim$ 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate $\sim$ partial-cone > 1,2,3-alternate > 1,3,5alternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the 1 and 2 is the number and strength of the intramolecular hydrogen bonds.

• Journal of the Korean Home Economics Association
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• v.34 no.4
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• pp.249-263
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• 1996

According to the design method for constructing the G gori(the traditional Korean jacket)collar, there are differences in form after its completion. In the construction design of the midsection of the gusset as in that of the basic G gori, not only was the positioning of the two sides of the collar not smooth, but also, when the collar strip was attached, there would be an imbalance on one side or the other so that it was difficult to achieve symetry. Therefore in this project, by applying the pattern design of the gusset midsection to that of the collar midsection, not only did attaching the collar and the collar strip create a visual effect by equalizing the lengths of the tow sides, but the construction was also easy. This method of construction introduces the three-dimensional aspect of the human form in its conic, spherical and cylindrical aspects, so that, through schematizing the scientific character of Korea's clothing, its appropriateness is verified. As a matter of fact, since th-ere in no standardization of pattern whether for educational use or for mass-produced clothing, so that even the patterns used in computer-assisted design are executed according to the designer's personal skill, the reality is that after completion of construction the quality has not been uniform. For this schematization, inverse calculation of measurements pertaining to the calculation formula and of teaching materials has been referenced. In particular, the partial requlation of the calculation formula pertaining to the basic pattern construction, the method of making the collar midsection, and the construction method of the extreme and mean ratio adjustment can be adjusted for all measurements, thereby providing the establishment of a design criterion and the possibility of the standardization of construction methods. The production method for the pattern design is as follows: 1) The conic angle for the G gori's girth, length and neck width is fixed at 70 degrees. 2) The radius of the cone is B/2. 3) The calculation formula is B/4 + 1.5cm 4) The armhole formula is B/4, the same as in the basic method. 5) The width formula is B/10. 6) The ratio of the collar junction(width of collar + width of collar strip)to the gusset length is 5:8. 7) The length of the side seam is a length intersecting the armhole line and the conic radius (B/2), that is an arc that exceeds the length of the G gori's midsection; the component ratio of this length to the collar junction is accordingly 13:5. 8) The curve frame length of the back midsection is an arc exceeding B/4(the armhole line). 9) The ratio of the sleeve opening calculation formula to the armhole length is 8:5, forming an arc with the midsection length.