• Journal of The Korea Institute of Healthcare Architecture
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• v.7 no.1
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• pp.33-44
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• 2001

This study is about the Spatial Composition and Area Calculation in Plastic Surgical Clinics. 1. The space of the plastic surgical clinics are divided into 4 sections; exam, exam support, the staffs, and waiting and reception area. 2. The average G/N ratio of width was 1.46. The Plastic surgical clinics which had great deviation in the ratio showed these characteristics; first, when they were planned at first, the operation rooms were not assigned enough space; second. space for supporting exam and the activities of staffs was given too little consideration in their first drafts. 3. The average size of operation rooms was $21.76m^2$. The most desirable size was found to be $26.4m^2$ when we put the number of staffs, the movement area of stretcher, and the movement lines of operation room into consideration.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2588-2592
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• 2010

The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of $H{\cdot}$ were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of $H_2$ was more favored than the loss of $H{\cdot}$, but the $H{\cdot}$. loss competed with the $H_2$ loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an $\alpha$-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of $H{\cdot}$ and the losses of $As{\cdot}$ and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of $[M-H]^+$ and $[M-H_2]^{+\cdot}$. were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

• Korean Journal of Soil Science and Fertilizer
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• v.39 no.5
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• pp.274-279
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• 2006

The exact estimation of crop evapotranspiration containing reference or potential evapotranspiration is necessary for decision of crop water requirements. This study was carried out for the evaluation and application of various meteorological elements used for the calculation of reference evapotranspiration (RET) by FAO Penman-Monteith (PM) model. Meteorological elements including temperature, net radiation, soil heat flux, albedo, relative humidity, wind speed measured by meteorological instruments are required for RET calculation by FAO PM model. The average of albedo measured for crop growing period was 0.20, ranging from 0.12 to 0.23, and was slightly lower than 0.23. Determinant coefficients by measured albedo and green grass albedo were 0.97, 0.95 and standard errors were 0.74, 0.80 respectively. Usefulness of deductive regression models was admitted. To assess an influence of soil heat flux (G) on FAO PM, RET with G=0 was compared with RETs using G at 5cm soil depth ($G_{5cm}$) and G at surface ($G_{0cm}$). As the results, RET estimated by G=0 was well agreed with RET calculated by measured G. Therefore, estimated net radiation, G=0 and albedo of green grass could be used for RET calculation by FAO PM.

• Journal of Advanced Marine Engineering and Technology
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• v.5 no.1
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• pp.28-33
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• 1981

The characteristics of typical 35 kinds of domestic anthracites among 155 kinds are studied to find the calculation formula for the required quantity of air and the combustion gas quantity. 1) The author's calculation formulae are as follows: ${A_0}={\frac{1, 000}{1, 064}}{H_1}+0.086(Nm^3/kg)$ ${G_0}={\frac{1, 000}{1, 110}}{H_1}+0.234(Nm^3/kg)$(1) Theoretically required quantity of air (2) Theoretical quantity of combustion gas 2) Theoretical quantity of air in combustion of domestic anthracite is always estimated more with Rosin's formula than author's one in the typical domestic anthracites which have the lower calorific value between 3, 000-8, 000 Kcal/kg and the difference of the calculated quantity of air becomes small, as the calorific value increases. 3) Theoretical quantity of combustion gas is estimated more by author's formula than by Rosin's one with the domestic anthracites which have more calorific value than 6, 700 Kcal/kg and is estimated less in the under range of the above calorific value. 4) Theoretical quantity of required air and quantity of combustion gas of domestic anthracite show ${\pm}$4% difference by Rosin's formulae in comparison with results of actual analysis, and about ${\pm}$1.5% by the author's one.

• Journal of the Korean Chemical Society
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• v.53 no.6
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• pp.640-652
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• 2009

We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).

• Bulletin of the Korean Chemical Society
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• v.22 no.6
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• pp.605-610
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• 2001

The molecular geometries and harmonic vibrational frequencies of dibenzofuran in the ground and lowest triplet state have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP)density functional methods with the 6-31G basis set. Upon the excitation to the lowest triplet state, the molecular structure retains the planar form but distorts from a benzene-like to a quinone-like form in skeleton. Scaled vibrational frequencies for the ground and lowest triplet state obtained from the B3LYP calculation show excellent agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

• Journal of Environmental Science International
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• v.13 no.1
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• pp.37-40
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• 2004

In this study, the decomposition of gas-phase TCE, Benzene and Toluene, in air streams by direct UV Photolysis and UV/TiO$_2$ process was studied. For direct UV Photolysis, by regressing with computer calculation to the experimental results the value of reaction rate constant k of TCE, Toluene and Benzene in this work were determined to be 0.00392s$\^$-l/, 0.00230s$\^$-1/ and 0.00126s$\^$-1/, respectively. And the adsorption constant K of TCE, Toluene and Benzene in this work were determined to be 0.0519 mol$\^$-l/ ,0.0313mo1$\^$-1/ and 0.0084mo1$\^$-1/, respectively. For UV/TiO$_2$ system by regressing with computer calculation to the experimental results the value of reaction rate constant k of TCE, Toluene, and Benzene in this work were determined to be 5.74g/$\ell$$.$min, 3.85g/$\ell$$.$min, and 1.18g/$\ell$$.$min, respectively. And the catalyst adsorption constant K of TCE, Toluene, and Benzene in this work were determined to be 0.0005㎥/mg, 0.0043㎥/mg and 0.0048㎥/mg, respectively.

• Bulletin of the Korean Chemical Society
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• v.25 no.4
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• pp.553-556
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• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetraethyl (1) and triethyl ester (2) of p-tert-butylcalix[4]arene. The structures of different conformational isomers for each compound have been optimized using ab initio RHF/6-31G methods. After optimization, B3LYP/6-31+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of tetraethyl ester (1) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > partial cone > 1,3- alternate > 1,2-alternate isomer. Relative stability of triethyl ester (2) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > 2-partial cone > 1-partial cone > 3-partial cone ~ 1,3-alternate ~ 1,2- alternate isomer.

• Journal of the Korean Chemical Society
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• v.53 no.5
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• pp.521-529
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• 2009

Molecular structures of the various conformers for the 1,3-dimethoxy-p-tert-butylthiacalix[4] crown-5-ether (3) were optimized by using DFT B3LYP/6 - 31 + G(d,p) and mPW1PW91/6 - 31 + G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the energy differences and structures of eight in/out orientations (cone_oo, cone_oi, pc_oo, pc_io, pc_oi, pc_ii, 13a_oo, 13a_io) of two methoxy groups in three major conformations (cone, partial-cone and 1,3-alternate). The 13a_oo (out-out orientation of the 1,3-alternate conformer) is calculated to be the most stable among eight different conformations of 3, and in accord with the experimental result. The ordering of relative stability resulted from the mPW1PW91/6 - 31 + G(d,p) calculation method is following: 13a_oo > 13a_io$\sim$pc_io$\sim$cone_oo > cone_oi$\sim$pc_oo$\sim$pc_oi > pc_ii.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.792-796
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• 2003

Polychlorinated dibenzo-p-dioxins (PCDDs) are extremely toxic and persistent environmental pollutants. Their chemical reactivities and other physicochemical/biological properties show a strong dependence on the chlorination pattern. With increasing the number of chlorines, dioxin congeners become more electronegative and gain higher electron affinities. The vertical electron affinities (VEA) are related with the LUMO energies of neutral molecules. LUMO energies of all PCDD congeners were calculated at the B3LYP/6-31G** level and those of some selected congeners at the level of B3LYP/6-311G**//B3LYP/6-31G** and B3LYP/cc-pvtz/ /B3LYP/6-31G**. The total energies of neutral and anionic species for dibenzo-p-dioxins (DD), 1469-TCDD, 2378-TCDD, and OCDD were calculated at the level of B3LYP/6-31G**, B3LYP/aug-cc-pvdz, and B3LYP/ aug-cc-pvtz//B3LYP/6-31G**. By using the four congeners with D2h symmetry as reference molecules, we could estimate VEA (B3LYP/aug-cc-pvdz) of 75 PCDD congeners based on the linear correlations between LUMO energy and VEA (B3LYP/6-31G**) and between VEA (B3LYP/6-31G**) and VEA (B3LYP/aug-ccpvtz// B3LYP/6-31G**). Results show that all PCDDs with the number of Cl ≥ 3 have positive electron affinities. The PCDD electron affinity values provided in this work can be a useful data set in understanding the congener-specific reactivities of dioxins in various environmental media.