• Journal of Physiology & Pathology in Korean Medicine
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• v.19 no.3
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• pp.596-599
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• 2005

Human health is affected by not only physical conditions but also mental and social well-being. Changes of human emotions show up as gestures, facial expressions and sweating. Human emotions are affected by such automatic nerve system functions as blood pressure, blood circulation speed, heart beats, pupillary reflex, fluid transfusion, muscular contraction and digestive organs, all of which influence the holistic diseases. The Oriental Medicine sees from a perspective of unity of divinity and men that human life activities are united in terms of their physical and mental functions. From such a perspective, human Five Organs are linked with Five Mental(五神) and Seven Emotions(七情), while they are affected by each other, influencing the life activities both directly and indirectly. Based on Confucianism, Sa-Sang Theory argues that human emotions can be categorized into four energy states and therefore, that human diseases and physiological conditions there of may be determined differently depending on the Four Energies(四氣). There seems to be some common points between Sa-Sang Theory and the conventional Oriental Medicine in that human emotions affect individuals' health conditions, so there seems to be much room for mutual complementation.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• Journal of the Korean Wood Science and Technology
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• v.19 no.4
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• pp.27-33
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• 1991

Three kinds of specimens(radiata pine sapwood, radiata pine heartwood and whemlock heartwood) were dried at four temperature levels (30, 40, 50 and $60^{\circ}C$) in an emvironmental chamber. Unsteady-state diffusion coefficients were calculated from obtained drying fates by using infinite slab equation for first half of sorption and interval diffusion equation for second half of sorption. Activation energies for moisture diffusion in wood were calculated from the diffusion coefficients obtained at four temperatures. In most cases diffusion coefficients for radial movement were higher than those for tangential movement. Activation energy differences between sapwood and heartwood weren't significant for radial movement, but were significant for tangential movement. Most activation energies calculated from drying rates were lower than heat of water condensation(about 11,000cal/mole). Specially the avenge activation energy for sapwood tangential movement was only 5,000cal/mole.

• Bulletin of the Korean Chemical Society
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• v.23 no.1
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• pp.48-52
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• 2002

Using several molecular modeling programs we have performed computer simulations to investigate the complexation behaviors of an ester derivative of p-tert-butylcalix[5]arene (1e) toward a variety of butylammonium ions. Semi-empirical AM1 method was used for calculating the binding energies and the formation enthalpies. MM and CVFF forcefields for molecular mechanics calculations were adapted to express the complexation energies of the host. Molecular dynamics were performed to the calculated complex systems to simulate the ionophoric behavior of the host-guest complexes. The absolute Gibbs free energies of the host (1e) complexed with four kinds of butylammonium ions have been calculated using the Finite Difference Thermodynamic Integration (FDTI) method in Discover. Calculation results show that the trend in complex formation is n-$BuNH_3^+$ > iso-$BuNH_3^+$ >> sec-$BuNH_3^+$ > tert-$BuNH_3^+$, which is in good agreement with the experimental results.

• Progress in Medical Physics
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• v.25 no.2
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• pp.65-71
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• 2014

A Varian Portal Dosimetry system was compared to an isocentrically mounted MapCHECK 2 diode array for volumetric modulated arc therapy (VMAT) QA. A Varian TrueBeam STx with an aS-1000 digital imaging panel was used to acquire VMAT QA images for 13 plans using four photon energies (6, 8, 10 and 15 MV). The EPID-based QA images were compared to the Portal Dose Image Prediction calculated in the Varian Eclipse treatment planning system (TPS). An isocentrically mounted Sun Nuclear MapCHECK 2 diode array with 5 cm water-equivalent buildup was also used for the VMAT QAs and the measurements were compared to a composite dose plane from the Eclipse TPS. A ${\gamma}$ test was implemented in the Sun Nuclear Patient software with 10% threshold and absolute comparison at 1%/1 mm (dose difference/distance-to-agreement), 2%/2 mm, and 3%/3 mm criteria for both QA methods. The two-tailed paired Student's t-test was employed to analyze the statistical significance at 95% confidence level. The average ${\gamma}$ passing rates were greater than 95% at 3%/3 mm using both methods for all four energies. The differences in the average passing rates between the two methods were within 1.7% and 1.6% of each other when analyzed at 2%/2 mm and 3%/3 mm, respectively. The EPID passing rates were somewhat better than the MapCHECK 2 when analyzed at 1%/1 mm; the difference was lower for 8 MV and 10 MV. However, the differences were not statistically significant for all criteria and energies (p-values >0.05). The EPID-based QA showed large off-axis over-response and dependence of ${\gamma}$ passing rate on energy, while the MapCHECK 2 was susceptible to the MLC tongue-and-groove effect. The two fluence-based QA techniques can be an alternative tool of VMAT QA to each other, if the limitations of each QA method (mechanical sag, detector response, and detector alignment) are carefully considered.

• Bulletin of the Korean Chemical Society
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• v.20 no.10
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• pp.1177-1180
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• 1999

The ab initio SCF MO and density functional theory (DFT) studies are carried out on the electrophilic (1a) and electron transfer (1b) addition reactions to the vinyl double bond of aryl vinyl sulfides and ethers. In the electrophilic addition processes, a double bond shift from C3 = C4 to X = C3 occurs with occupation number (1.97) close to the normal two. Due to this shift direct conjugation between the cationic center, X = S or O, and the para electron-donor substituent becomes impossible so that the reaction energies (or log K) are correlated with σ rather than σ+. By contrast, radical cation formation leads to delocalization of the SOMO, a lone-pair πorbital on X, with four major resonance structures in which cationic charge as well as spin density is delocalized over C4 , X and C7 atoms. As a result, partial πbonds are formed over C1 -X and C3 - C4 with occupation numbers (0.82) lower than one. In two of the cannonical structures, III(Ⅹ) and III(X+), direct conjugation between the cationic center, X, and the para substituent is achieved so that a better correlation with σ+ rather than σis obtained. The SCF MO energies at the HF/3-21G* and HF/6-31G* levels lead to very much inferior Hammett correlations in the σ/ σ+ diagnostic criterion. In contrast, the ρvalues evaluated with the DFT energies can give reliable diagnostic distinction between the two addition mechanisms.

• Bulletin of the Korean Chemical Society
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• v.23 no.4
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• pp.555-562
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• 2002

Isomers based on the RS and EZ geometrical isomerism of the neutral, deprotonated species of HMPAO and their complexes with zinc(Ⅱ) ion have been investigated by semiempirical AM1 optimization method. The Hartree-Fock energies on AM1 geometries o f HMPAO species were calculated with HF/6-31G* methods. Twenty-two isomers of the neutral and twenty isomers of the deprotonated species of HMPAO have been found. The presence of four EE-series isomers of both zinc(Ⅱ) complexes with the neutral and deprotonated HMPAO have been expected and the SREE typical isomer of both types of complexes is the most stable isomer. Energies of complexation of zinc(Ⅱ)/HMPAO isomers with AM1 geometries were calculated by HF/ 6-31G*method. Due to the complexations with zinc(Ⅱ), the structural reorganizations of some isomers of the neutral HMPAO have been occurred. The optimized geometrical parameters of the related conformations have been discussed in terms of their stabilities and existences.

• Coupled systems mechanics
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• v.6 no.1
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• pp.75-96
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• 2017

As electron donor/acceptor materials for organic photovoltaic cells, small-molecules donors/acceptor are attracting more and more attention. In this work, we investigated the electronic structures, electrochemical properties, and charge carrier transport properties of four recently-synthesized small-molecule donors/acceptor, namely, DPDCPB (A), DPDCTB (B), DTDCPB (A1), and DTDCTB (B1), by a series of ab initio calculations. The calculations look into the electronic structure of singly oxidized and reduced molecules, the first anodic and cathodic potentials, and the electrochemical gaps. Results of our calculations were in accord with those from experiments. Using Marcus theory, we also computed the reorganization energies of hole/electron hoppings, as well as hole/electron transfer integrals of multiple possible molecular dimer configurations. Our calculations indicated that the electron/hole transport properties are very sensitive to the relative separations/orientations between neighboring molecules. Due to high reorganization energies for electron hopping, the hole mobilities in the molecular crystals are at least an order of magnitude higher than the electron mobilities.

• 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.