• Bulletin of the Korean Chemical Society
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• v.35 no.2
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• pp.531-538
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• 2014

The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.

• 한국전산유체공학회:학술대회논문집
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• 1999.05a
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• pp.213-218
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• 1999

The $LiBr-H_{2}O$ absorption process on a horizontal tube has been analyzed using the numerical method which incorporates the fully elliptic Navier-Stokes equations for the momentum equations, the energy and mass-diffusion equations. On a staggered grid, the SIMPLER algorithm with the QUICK scheme is used to solve these equations along with the MAC method for the free surface tracking. With the assumption that the absorbent is linear, calculations have been made for various inlet temperature and flow-rate conditions. The detailed results of the parametric study, such as the temperature, concentration, absorption mass flux and wall heat flux distributions are presented. The self-sustained feature of the absorption process is clearly elaborated. The analyses have also been carried out for multiple tube arrangement and the results show that the absorption rate converges after a few tube rows.

• Journal of Integrative Natural Science
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• v.7 no.2
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• pp.75-78
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• 2014

Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.

• Bulletin of the Korean Chemical Society
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• v.22 no.11
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• pp.1248-1254
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• 2001

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.575-578
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• 1995

X-ray magnetic-circular-dichroism (MCD) spectra, orbital ($$) and spin magnetic moments ($$) for Co(110) monolayers a free standing mode or sandwiched between Pd(Pd/1Co/Pd)and Cu layers (Cu/1Co/Cu) are calculated using the thin film full potential linearized augmented plane wave energy band method. In contrast to the double peak structure predicted for the Co(0001) surface, only a minor side peak is found in the MCD spectra for Cu/Co/Cu, while MCD spectra for the other systems show a single peak structure. The MCD sum rules originally derived from a single ion model are found in the band approach to be valid for the systems investigated. However, for the spin sum rule, the magnetic dipole term ($$) is not negligible and needs to be included.

• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.2093-2098
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• 2013

Density functional theory (DFT) was used to determine the ground state geometries of indigo and new design dyes (IM-Dye-1 IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. The LUMO energies of all the dyes were above the conduction band of $TiO_2$, while the HOMOs were below the redox couple (except IM-Dye-3). The HOMO-LUMO energy gaps of new design dyes were smaller as compared to indigo. All new design dyes were strongly red shifted as compared to indigo. The improved light harvesting efficiency (LHE) and free energy change of electron injection ${\Delta}G^{inject}$ of new designed sensitizers revealed that these materials would be excellent sensitizers. The broken coplanarity between the benzene near anchoring group having LUMO and the last benzene attached to TPA unit in all new design dyes consequently would hamper the recombination reaction. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.

• Nuclear Engineering and Technology
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• v.51 no.3
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• pp.860-866
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• 2019

The lead element or its salts are good radiation shielding materials. However, their toxic effects are high. Due to less toxicity of bismuth salts, the radiation shielding properties of the bismuth salts have been investigated and compared to that of lead salts to establish them as a better alternative to radiation shielding material to the lead element or its salts. The transmission geometry was utilized to measure the mass attenuation coefficient (${\mu}/{\rho}$) of different salts containing lead and bismuth using a high-resolution HPGe detector and different energies (between 81 and 1333 keV) emitted from point sources of $^{133}Ba$, $^{57}Co$, $^{22}Na$, $^{54}Mn$, $^{137}Cs$, and $^{60}Co$. The experimental ${\mu}/{\rho}$ results are compared with the theoretical values obtained through WinXCOM program. The theoretical calculations are in good agreement with their experimental ones. The radiation protection efficiencies, mean free paths, effective atomic numbers and electron densities for the present compounds were determined. The bismuth fluoride ($BiF_3$) is found to have maximum radiation protection efficiency among the selected salts. The results showed that present salts are more effective for reducing the intensity of gamma photons at low energy region.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.837-845
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• 2002

Based on ab initio calculations at the MP2(FULL)/6-31+G**//RHF/6-31G** level, we compare the energetic and mechanistic features of a model reaction for catalytic action of Δ?-3-ketosteroid isomerase (KSL,E.C.5.3,3.1) with those of a corresponding nonenzymatic reaction in aqueous solution. The results show that the two catalytic acid residues,Tyr14 and Asp99, can lower the free energy of activation by 8.6kcal/mol, which is in good agreement with the experimentally predicted~9 kcal/mol,contribution of electrophilic catalyses to the whole enzymatic rate enhancement. The dienolate intermediate formed by proton transfer from the substrate carbon acid to the catalytic base residue (Asp38) ins predicted to be stabilized by 12.0 kcal/mol in the enzymatic reaction, making its formation thermodynamically favorable. It has been argued that enzymes catalyzing the reactions of carbon acids should resolve the thermodynamic problem of stabilizing the enolate intermediate as well as the kinetic porblem of lowering the free energy of activation for porton abstraction. We find that KSI can successfully overcome the thermodynamic difficulty ingerent in the nonenzymatic reaction through the electrophilic catalyses of the two acid residues. Owing to the stabilization of dienolate intermediate, the reketonization step could influence the overall reaction rate more significantly in the KSI- catalyzed reaction than in the nonenzymatic reaction, further supporting the previous experimental findings. However, the electrophilic catalyses alone cannot account for the whole catalygic capability (12-13 kcal/mol), confiming the earlier experimental implications for the invement of additional catalytic components. The present computational study indicates clearly how catalytic residues of KSI resolve the fundamental problems associated with the entropic penalty for forming the rate-limiting transition state and its destabilization in the bulk solvation environment.

• Nuclear Engineering and Technology
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• v.16 no.2
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• pp.70-79
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• 1984

With the help of the nuclear computational system for a large LMFBR (KAERI-26 group cross section library/1DX/2DB), the reactivity coefficients for the diagrid expansion and the pad expansion at the beginning of cycle of the equilibrium core of SUPER-PHENIX I are calculated and reviewed. the core is described using R-Z geometry model, and a two-dimensional multigroup diffusion theory is used. For reference cases, reactivity calculations for radial and axial uniform expansion are performed, and also calculated are reactivity variations due to changes in material density and core volume. The reactivity coefficient for the diagrid expansion is calculated to be -0.553pcm/mil. The temperature coefficient corresponding to the above value is -1.0766pcm/$^{\circ}C$ and is well in accord with the French datum of -1.09pcm/$^{\circ}C$ within 1.2% difference. With the use of 4he calculational method for the diagrid expansion effect, reactivity calculations for the pad expansion bringing about nonuniform expansion are performed, which show that the calculational method is very useful in the analysis of the pad expansion effect. The reactivity coefficients for the pad expansion are calculated to be -0.2743 pcm/mil and -0.2786pcm1mi1 for the averaged expansion model and for the integrated pancake model, respectively. Under the assumption of the free expanding core the temperature reactivity coefficients for each model are obtained to be -0.5766pcm/$^{\circ}C$ and -0.5858pcm/$^{\circ}C$, both of which agree with the French datum of -0.574pcm/$^{\circ}C$ within 2% difference.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3327-3334
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• 2013

Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-$H^+-(H_2O)_n$ (n = 1-6) were measured in the wavelength range of 3000-3800 $cm^{-1}$. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 $cm^{-1}$, respectively. The $O-H{\cdots}N$ and $N-H{\cdots}O$ stretches are, however, observed in the broad region of 3000-3600 $cm^{-1}$. The theoretical calculations on DAE-$H^+-(H_2O)_n$ (n = 1-4) show gradual decrease of the average binding energy between DAE-$H^+$ and $H_2O$ as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-$H^+-(H_2O)_n$ to the second lowest one.