• Journal of the Korean Chemical Society
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• v.23 no.5
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• pp.271-276
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• 1979

The EHT and CNDO/2 molecular orbital calculations were performed to determine relative stabilities of various conformers of inositol. Our EHT results agree with experimental findings, and correctly predict the destabilizing effect of 1,3-nonbonded interaction of O atoms. In addition, the EHT result show that attractive potential energies between hydroxyl hydrogens and neighboring oxygens are another major factor determining conformational preferences. The inability of CNDO/2 method in predicting correct destabilizing effect of lone pair interaction caused overestimation of stabilization energies for conformers which had 1,3-interactions. The EHT method is superior to the CNDO/2 method for conformational studies of inositols.

• 한국신재생에너지학회:학술대회논문집
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• 2005.11a
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• pp.634-637
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• 2005

Hydrogen adsorption mechanism onto the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the predict ion of interact ion energies between hydrogen and potential adsorption sites of MOF was utilized after the evaluation with the various functionals for interaction energy of $H_2C_6H_6$ model system the adsorption energy of hydrogen molecule into MOF was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, the hydrogen adsorption into MOF follows a cooperative mechanism in which the initial metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, it was found that the interaction strength between the simple benzene ring with hydrogen is significantly reinforced when the benzene ring has been incorporated into the framework of MOFs.

• Korean Journal of Materials Research
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• v.9 no.4
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• pp.341-344
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• 1999

We reported compositional separation(CS) into Co-enriched and Cri-enriched components inside the grains of Co-Cr based thin films prepared by rf sputtering. CS strongly depends on the sputtering conditions of substrate temperature and target composition. Tuning the microstructure of the Co-Cr films is important in order to employ the CS for high-density magnetic recording. We investigated the origin of CS from thermodynamic viewpoint. We employ a spinodal decomposition-like model to describe the origin of the CS in Co-Cr films. We consider the total free energy of the Co-Cr films as the sum of several free energies of; 1) thermodynamic mixing entropy of a binary solid solution, 2) magnetic ordering interaction(MOI) energy below the Curie temperature, and 3) excess interaction energy(XS) caused by the sputtering process as a function of temperature and composition. Those energies distorted the total free energy like the spinodal decomposition and caused the compositionally separated fine microstructure inside the grains. If the second derivative of the total free energy with respect to Cr composition becomes negative at a given substrate temperature, we may observe a metastable compositional separation inside the Co-Cr alloy films. We expect to exploit the microstructure of CS for ultra-high density magnetic recording.

• Bulletin of the Korean Chemical Society
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• v.16 no.6
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• pp.547-552
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• 1995

As an extension to the Kramers' restricted Hartree-Fock (KRHF) method [J. Comp. Chem., 13, 595 (1992)], we have implemented the Kramers' restricted configuration interaction (KRCI) program in order to calculate excited states as well as the ground state of polyatomic molecules containing heavy atoms. This KRCI is based on determinants composed of the two-component molecular spinors which are generated from KRHF calculations. The Hamiltonian employed in the KRHF and KRCI methods contains most of all the important relativistic effects including spin-orbit terms through the use of relativistic effective core potentials (REP). The present program which is limited to a small configuration space has been tested for a few atoms and molecules. Excitation energies of the group 14 and 16 elements calculated using the present KRCI program are in good accordance with the spectroscopic data. Calculated excitation energies for many Rydberg states of K and Cs indicate that spin-orbit terms in the REP, which are derived for the ground state, are also reliable for the description of highly excited states. The electronic states of the polyatomic molecule CH3I are probed from the molecular region to the dissociation limit. Test calculations demonstrate that the present KRCI is a useful method for the description of potential energy surface of polyatomic molecules containing heavy atoms.

• Biomedical Engineering Letters
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• v.8 no.4
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• pp.383-392
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• 2018

For prompt gamma ray imaging for biomedical applications and environmental radiation monitoring, we propose herein a multiple-scattering Compton camera (MSCC). MSCC consists of three or more semiconductor layers with good energy resolution, and has potential for simultaneous detection and differentiation of multiple radio-isotopes based on the measured energies, as well as three-dimensional (3D) imaging of the radio-isotope distribution. In this study, we developed an analytic simulator and a 3D image generator for a MSCC, including the physical models of the radiation source emission and detection processes that can be utilized for geometry and performance prediction prior to the construction of a real system. The analytic simulator for a MSCC records coincidence detections of successive interactions in multiple detector layers. In the successive interaction processes, the emission direction of the incident gamma ray, the scattering angle, and the changed traveling path after the Compton scattering interaction in each detector, were determined by a conical surface uniform random number generator (RNG), and by a Klein-Nishina RNG. The 3D image generator has two functions: the recovery of the initial source energy spectrum and the 3D spatial distribution of the source. We evaluated the analytic simulator and image generator with two different energetic point radiation sources (Cs-137 and Co-60) and with an MSCC comprising three detector layers. The recovered initial energies of the incident radiations were well differentiated from the generated MSCC events. Correspondingly, we could obtain a multi-tracer image that combined the two differentiated images. The developed analytic simulator in this study emulated the randomness of the detection process of a multiple-scattering Compton camera, including the inherent degradation factors of the detectors, such as the limited spatial and energy resolutions. The Doppler-broadening effect owing to the momentum distribution of electrons in Compton scattering was not considered in the detection process because most interested isotopes for biomedical and environmental applications have high energies that are less sensitive to Doppler broadening. The analytic simulator and image generator for MSCC can be utilized to determine the optimal geometrical parameters, such as the distances between detectors and detector size, thus affecting the imaging performance of the Compton camera prior to the development of a real system.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2228-2234
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• 2010

Theoretical studies have been performed to study the binding characteristics of the alkali metal iodides, M-I (M = Li, Na, K), to poly(ethylene oxide) (PEO, I), poly(ethylene amine) (PEA, II) and poly(ethylene N-methylamine) (PEMA, III) via the B3LYP method. In this study, two types of complexes, singly-coordinated systems (SCS) and doubly-coordinated systems (DCS), were considered, and dissociation energies (${\Delta}E_D$) were calculated both with and without basis set superposition error (BSSE). Two types of counterpoise (CP) approach were investigated in this work, but the ${\Delta}E_D$ values corrected by using the function CP (fCP) correction exhibited an unusual trend in some cases due to deformation of the sub-units. This problem was solved by including geometry relaxation in the CP-corrected (GCP) interaction energy. On the other hand, the effects of the BSSE on the structures were very small when the complexes were re-optimized on the CP-corrected (RCP) potential energy surface (PES), even if the bond lengths between X and $M^+$ ($d_{{X-M}^+}$) and between $M^+$ and $I^-$ ($d_{M^+-I^-}$) were slightly lengthened. Therefore, neither the GCP nor RCP corrections made much difference to the dissociation energies.

• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.162-168
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• 2011

Many ligands have been experimentally designed and tested for their activities as inhibitors against bacterial enoyl-ACP reductase (FabI), ENR. Here the binding energies of the reported ligands with the E. coli ENR-$NAD^+$ were calculated, analyzed and compared, and their molecular dynamics (MD) simulation study was performed. IDN, ZAM and AYM ligands were calculated to have larger binding energies than TCL and IDN has the largest binding energy among the considered ligands (TCL, S54, E26, ZAM, AYM and IDN). The contribution of residues to the ligand binding energy is larger in E. coli ENR-NAD+-IDN than in E. coli ENR-$NAD^+$-TCL, while the contribution of $NAD^+$ is smaller for IDN than for TCL. The large-size ligands having considerable interactions with residues and $NAD^+$ have many effective functional groups such as aromatic $\pi$ rings, acidic hydroxyl groups, and polarizable amide carbonyl groups in common. The cation-$\pi$ interactions have large binding energies, positively charged residues strongly interact with polarisable amide carbonyl group, and the acidic phenoxyl group has strong H-bond interactions. The residues which have strong interactions with the ligands in common are Y146, Y156, M159 and K163. This study of the reported inhibitor candidates is expected to assist the design of feasible ENR inhibitors.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.803-808
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• 2012

We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the $I_2$ molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.

• Nuclear Engineering and Technology
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• v.49 no.8
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• pp.1758-1771
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• 2017

In this study, to determine the most effective alloy for shielding against gamma-rays, the gamma-ray shielding parameters of six types of cerrobend alloys have been investigated. Gamma-ray interaction with the cerrobend alloys has been discussed mainly in terms of total mass attenuation coefficient (${\mu}_t$), half value layer (HVL), tenth value layer (TVL), effective atomic number ($Z_{eff}$), and effective electron density ($N_{eff}$). These parameters have been calculated by theoretical approach using the ParShield program in a photon energy range between 0.1 MeV and 100 GeV. The dependence of these parameters on the incident photon energy and chemical composition of the cerrobend alloys has been studied.

• Journal of the Korean Chemical Society
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• v.57 no.1
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• pp.52-62
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• 2013

The interaction of titanium (IV), yttrium (III), zirconium (IV), palladium (II) and cerium (IV) with deprotonated enrofloxacin leads to the formation of the neutral or cationic mononuclear complexes. The isolated solid complexes have been characterized with physicochemical and spectroscopic techniques and thermogravimeteric analyses. The spectroscopic data indicate that the enrofloxacin ligand is on the deprotonated mode acting as bidentate ligand coordinated to the metal ions through the ketone oxygen and a carboxylato oxygen and the metal ions completed the coordination number with water molecules. The thermal decomposition mechanisms proposed for enrofloxacin and their metal complexes were discussed. The activation energies, $E^*$, enthalpies, ${\Delta}H^*$, entropies, ${\Delta}S^*$ and Gibbs free energies, ${\Delta}G^*$, of the thermal decomposition reactions have been derived from thermogravimetric (TG) and differential thermogravimetric (DTG) curves, using Coats-Redfern (CR) and Horowitz-Metzeger (HM) methods. The antimicrobial activity has been evaluated against six different microorganisms.