• Proceedings of the Korean Magnestics Society Conference
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• 2008.12a
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• pp.274.1-274.1
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• 2008

• Journal of the Korean Ceramic Society
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• v.53 no.3
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• pp.263-272
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• 2016

Electronic structure calculations have become a powerful foundation for computational materials engineering. Four major factors have enabled this unprecedented evolution, namely (i) the development of density functional theory (DFT), (ii) the creation of highly efficient computer programs to solve the Kohn-Sham equations, (iii) the integration of these programs into productivity-oriented computational environments, and (iv) the phenomenal increase of computing power. In this context, we describe recent applications of the Vienna Ab-initio Simulation Package (VASP) within the MedeA$^{(R)}$ computational environment, which provides interoperability with a comprehensive range of modeling and simulation tools. The focus is on technological applications including microelectronic materials, Li-ion batteries, high-performance ceramics, silicon carbide, and Zr alloys for nuclear power generation. A discussion of current trends including high-throughput calculations concludes this article.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.272.1-272.1
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• 2016

In a three-dimensional topological insulator Bi2Se3, a stress control for band gap manipulation was predicted but no systematic investigation has been performed yet due to the requirement of large external stress. We report herein on the strain-dependent results for Bi2Se3 films of various thicknesses that are grown via a self-organized ordering process. Using small angle X-ray scattering and Raman spectroscopy, the changes of d-spacings in the crystal structure and phonon vibration shifts resulted from stress are clearly observed when the film thickness is below ten quintuple layers. From the UV photoemission/inverse photoemission spectroscopy (UPS/IPES) results and ab initio calculations, significant changes of the Fermi level and band gap were observed. The deformed band structure also exhibits a Van Hove singularity at specific energies in the UV absorption experiment and ab initio calculations. Our results, including the synthesis of a strained ultrathin topological insulator, suggest a new direction for electronic and spintronic applications for the future.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• Journal of the Korean Physical Society
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• v.73 no.9
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• pp.1324-1328
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• 2018

By employing ab-initio total-energy and electronic-structure calculations based on the density-functional theory, we studied the effects of surface strain ${\varepsilon}_s$ on the adsorption properties of a Au adatom on defective MgO(001) surfaces with surface oxygen vacancies ($F_s$ centers). The formation energy of the $F_s$ center on MgO(001) varied very slightly in the region of ${\varepsilon}_s$ from -6% to -4% and monotonically decreased with the increase in ${\varepsilon}_s$, from -4% to +6%. As ${\varepsilon}_s$ increased, the adsorption energy ($E^{Fs}_{ads}$) of Au on the $F_s$ center of strained MgO(001) monotonically decreased and, in particular, showed a much larger decrease in $E^{Fs}_{ads}$ for a tensile surface strain of ${\varepsilon}_s$ > +4%. The surface strain dependence on the physical properties, such as the charge states, the spatial charge rearrangement, for Au on the $F_s$ center of strained MgO(001) surfaces was also analyzed. These results provide important physical information on the effects of surface strain on the adsorption of Au on MgO(001) surfaces with $F_s$ centers.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.777-779
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• 2003

Density functional calculations and ab initio calculations have been carried out to study the lowest energy structure of the water ($H_2O)_{11}$. Among five structures suggested by four different groups, the lowest energy structure is found to have the skeletal structure of Prism56 (Pr56-24) that a cyclic pentamer and a cyclic hexamer are fused into a prism-shape with 16 hydrogen-bonds (HBs).

• 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.

• Bulletin of the Korean Chemical Society
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• v.21 no.7
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• pp.727-733
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• 2000

Analytical potential energy surfaces have been constructed for the four-center elimination of HCI from 1,1-dichloroethylene.The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.

• Bulletin of the Korean Chemical Society
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• v.17 no.8
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• pp.754-759
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• 1996

Ab initio Hartree-Fock and Becke 3-Lee-Yang-Parr (B3LYP) density functional theory calculations using 6-31G* basis set were carried out to study the vibrational spectra of anthracene neutral (h10 and d10) and radical cation (h10). We report results of the fundamental vibrational frequencies obtained on the basis of the calculations. The assignments of fundamentals show a one-to-one correspondence between the observed and calculated fundamentals.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1061-1068
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• 2003

The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies and the hydrogen-bond length in a variety of NMA-H₂O and NMA-D₂O complexes was investigated by carrying out ab initio calculations. As the hydrogen-bond length decreases, the frequencies of bending and stretching modes of the hydrogen-bonding water increases and decreases, respectively, and the amide I and II (III) mode frequencies of the NMA decreases and increases, respectively. In this paper, correlation maps among the amide (I, II, and III) modes of NMA and three intramolecular water modes are thus established, which in turn can be used as guidelines for interpreting two-dimensional vibrational spectra of aqueous NMA solutions.