• Bulletin of the Korean Chemical Society
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• v.28 no.1
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• pp.81-84
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• 2007

Ab initio periodic Hartree-Fock calculations with the full potential and minimum basis set are applied to interpretation of scanning tunneling microscope (STM) and atomic force microscope (AFM) images on 1TVTe2. Our results show that the simulated STM image shows asymmetry while the simulated AFM image shows the circular electron densities at the bright spots without asymmetry of electron density to agree with the experimental AFM image. The bright spots of both the STM and AFM images of VTe2 are associated with the surface Te atoms, while the patterns of bright spots of STM and AFM images are different.

• Bulletin of the Korean Chemical Society
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• v.31 no.12
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• pp.3718-3722
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• 2010

Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.

• YAKHAK HOEJI
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• v.33 no.2
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• pp.87-100
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• 1989

Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

• Bulletin of the Korean Chemical Society
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• v.15 no.8
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.428-429
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• 2011

Recently, we performed ab initio total energy calculation and tight-binding molecular dynamics (TBMD) simulation to study structures and the reconstruction of native defects in graphene. In the previous study, we predicted by TBMD simulation that a double vacancy in graphene is reconstructed into a 555-777 composed of triple pentagons and triple heptagons [1]. The structural change from pentagon-octagon-pentagon (5-8-5) to 555-777 has been confirmed by recent experiments [2,3] and the detail of the reconstruction process is carefully studied by ab initio calculation. Pentagon-heptagon (5-7) pairs are also found to play an important role in the reconstruction of vacancy in graphene and single wall carbon nanotube [4]. In the TBMD simulation of graphene nanoribbon (GNR), we found the evaporation of carbon atoms from both the zigzag and armchair edges is preceded by the formation of heptagon rings, which serve as a gateway for carbon atoms to escape. In the simulation for a GNR armchair-zigzag-armchair junction, carbon atoms are evaporated row-by-row from the outermost row of the zigzag edge [5], which is in excellent agreement with recent experiments [2, 6]. We also present the recent results on the formation and development of dislocation in graphene. It is found that the coalescence of 5-7 pairs with vacancy defects develops dislocation in graphene and induces the separation of two 5-7 pairs. Our TBMD simulations also show that adatoms are ejected and evaporated from graphene surface due to large strain around 5-7 pairs. It is observed that an adatom wanders on the graphene surface and helps non-hexagonal rings change into stable hexagonal rings before its evaporation.

• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• Journal of the Korean Chemical Society
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• v.47 no.4
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• pp.325-333
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• 2003

The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.

• Journal of the Korean Chemical Society
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• v.45 no.5
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• pp.401-412
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• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Journal of the Korean Chemical Society
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• v.49 no.1
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• pp.16-28
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• 2005

• Proceedings of the Korean Vacuum Society Conference
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• 2009.08a
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• pp.333-333
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• 2009