• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.32-33
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• 2005

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• 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 the Korean Chemical Society
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• v.27 no.5
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• pp.320-329
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• 1983

Effect of alkyl substitution on stabilization of $\alpha$-aminomethyl radicals, $CH_2NH_2$, has been investigated using MINDO/3-RHF method. Stabilization energies obtained from total energy of radicals indicated that the alkyl substitution decreases radical stability, which is in agreement with the ab initio MO results of Goddard but is contrary to trend shown by experimental results. It was also found that conformations of radicals were different from ab initio results. When, however, approximate account of electron correlation was made in the estimation of stabilization energies of radicals by assuming a proportionality between coulomb correlation and one center exchange integral, the order of radical stability was shown to agree to that found experimentally. It was therefore concluded that the main cause of discrepancy between theoretical and experimental order of stability of alkylsubstituted radicals is the failure of accounting electron correlation energies in the theoretical estimation.

• Bulletin of the Korean Chemical Society
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• v.22 no.6
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• pp.633-634
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• 2001

• Journal of the Korean Chemical Society
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• v.50 no.3
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• pp.203-207
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• 2006

Ab initio calculations of the structure and the binding energies of K+(C2H5OH)n, (n=1~5) complexes were carried out with MP2/ full gen 6d and MP2/ 6-311G** methods. The stable structures of the complexes with n=2 to 5 were linear, trigonal, tetrahedral and trigonal bipyramid respectively. The binding energies of complexes were increased with the number of ligands, but the incremental binding energies were decreased. These results agreed well with the results of K+ complexes with other solvents.

• Proceedings of the Korean Society for Bioinformatics Conference
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• 2000.11a
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• pp.32-34
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• 2000

Computational chemistry is a discipline using computational methods for the calculation of molecular structure, properties, and reaction or for the simulation of molecular behavior. Relating and turning the complexity of data from genomics, high-throughput screening, combinatorial chemical synthesis, gene-expression investigations, pharmacogenomics, and proteomics into useful information and knowledge is the primary goal of bioinformatics. In particular, the structure-based molecular design is one of essential fields in bioinformatics and it can be called as structural bioinformatics. Therefore, the conformational analysis for proteins and peptides using the techniques of computational chemistry is expected to play a role in structural bioinformatics. There are two major computational methods for conformational analysis of proteins and peptides; one is the molecular orbital (MO) method and the other is the force field (or empirical potential function) method. The MO method can be classified into ab initio and semiempirical methods, which have been applied to relatively small and large molecules, respectively. However, the improvement in computer hardwares and softwares enables us to use the ab initio MO method for relatively larger biomolecules with up to v100 atoms or ∼800 basis functions. In order to show how computational chemistry can be used in structural bioinformatics, 1 will present on (1) cis-trans isomerization of proline dipeptide and its derivatives, (2) positional preference of proline in ${\alpha}$-helices, and (3) conformations and activities of Arg-Gly-Asp-containing tetrapeptides.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.214-216
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• 2013

The atomic and electronic properties of molybdenum disurfide ($MoS_2$) nanostructures are investigated through density functional theory (DFT) calculations. We find that the band gap is indirect (about 1.79 eV) and direct (about 1.84 eV) in GGA for 2-dimensional $MoS_2$ in our calculations. On the other hand, 1-dimensional armchair nanoribbons have semiconductor properties (band gap is about 0.11~0.28 eV), while 1-dimensional zigzag nanoribbons are metallic.

• Journal of the Korean Chemical Society
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• v.30 no.2
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• pp.166-171
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• 1986

Hydrogen atom transfer reactions, $RNH_2+CH_3{\to}RNH+CH_4\;where\;R=H\;and\;CH_3$, were studied by MINDO/3 MO method. It is expected that stable complex may exist between $CH_3\;and\;NH_3$. Transition state characteristics and activation parameters including activation entropies have been determined. In cases of absolute and activation entropies, results are found to agree in general with ab initio and experimental values, wherever comparisions are possible.

• Bulletin of the Korean Chemical Society
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• v.25 no.11
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• pp.1657-1660
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• 2004

Several critical geometries associated with the rearrangement of $CH_3SNO_2\;to\;CH_3SONO$ are calculated with the density functional theory (DFT) method and compared with those of the ab initio molecular orbital methods. There are two probable pathways for this rearrangement, one involving the transition state of an oxygen migration and the other through the homolytic decomposition to radicals. The reaction barrier via the transition state is about 60 kcal/mol and the decomposition energy into radicals about 35 kcal/mol, suggesting that the reaction pathway via the homolytic cleavage to radical species is energetically favorable. Since even the homolytic cleavage requires large energies, the rearrangement reaction is unlikely without the aid of catalysts.