• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.115-125
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• 2014

We investigate dissociation of diatomic molecules and anions using density functional theory (DFT) and density-corrected density functional theory (DC-DFT). We scan the potential energy curve of CH, NH and NO neutral molecule and its anion with both DFT and DC-DFT (in form of Hartree-Fock DFT, HF-DFT) using various functionals. Using CCSD(T) results as reference, we perform the error decomposition scheme recently proposed by Kim et al. The results show while most neutrals are $functio{\acute{n}}al$ error $domi{\bar{n}}ating$ normal calculations, $CH^-$ and $NO^-$ anions are density-driven error dominating abnormal calculations. In case of $NH^-$, traditional DFT goes to a wrong dissociation limit indicating abnormality, but both HF-DFT and CCSD(T) results need further investigation due to the kinks on the curve.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2281-2285
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• 2013

The electronic structure, optical spectra, and thermodynamic properties of the three FOX-7 polymorphs (${\alpha}$, ${\beta}$, and ${\gamma}$) have been studied systematically using density functional theory. The LDA (CA-PZ) and generalized gradient approximation (GGA) (PW91) functions were used to relax the three FOX-7 phases without any constraint. Their density of states and partial density of states were calculated and analyzed. The band gaps for the three phases were calculated and the sequence of their sensitivity was presented. Their absorption coefficients were computed and compared. The thermodynamic functions including enthalpy (H), entropy (S), free energy (G), and heat capacity ($C_p$) for the three phases were evaluated.

• Journal of the Korean Ceramic Society
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• v.53 no.2
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• pp.184-193
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• 2016

This review deals with computational treatments of subatomic levels of matter based on density functional theory (DFT), and tries to identify several current trends, which are largely consequences of the ever-increasing power of computers, which has substantially extended the performance of conventional DFT beyond its original scope. This review mainly focuses on the conceptual outline, rather than on lines of equations, highlighting several examples of calculations for each topic. It should be noted that these issues are hardly new to leading groups in the field, but certainly are for materials people in general. It should also be noted that the on-going efforts will continue and lead to a larger system size, a longer time scale, a higher accuracy, and a better efficiency of calculation for years to come.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.993-996
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• 2012

We investigated fluorescence and fluorescence excitation of diphenylsilane (DPS) in a solution and molecular beams in combination with the aid of the DFT method. When the molecule was photoexcited at 250 nm in a cyclohexane solution, normal and excimer fluorescences were observed in the ranges of 260-320 and 330-450 nm, respectively. The fluorescence excitation spectrum indicates that the channel leading to the intramolecular excimer formation is not efficient in comparison with the normal fluorescence. Vibrationally resolved fluorescence excitation spectra were measured for the DPS molecules cooled in pulsed supersonic expansion of He in the range 262.2-271.7 nm, in which we can see several electronic excitation spectra exhibiting the electronic band origins. We found that the simulated absorption spectrum based on the time-dependent densityfunctional theory calculations accords well with the absorption spectrum.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.133-133
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• 2015

Recently, it has been shown that the ${\omega}B97X-D/aVTZ$ method is strongly recommended as the best practical density functional theory(DFT) for rigorous and extensive studies of saturated or unsaturated $C_4F_8$ species because of its high performance and reliability especially for van der Waals interactions. All the feasible isomerization and dissociation paths of $C_4F_8$ molecules were investigated at this theoretical level and rate constants of their chemical reactions were computed by using variational transition-state theory for a deep insight into $C_4F_8$ reaction mechanisms. Fates and roles of C4F8 molecules and their fragments in plasma phases could be clearly explained based on our computational results.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.177-177
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• 1999

The surface structure of epitaxial $\alpha$-Fe2O3(0001) grown on $\alpha$-Al2O3(0001) has been investigated using intermediate-energy x-ray photoelectron diffraction. Comparison of experiment with quantum mechanical scattering theory reveals that the surface is Fe-terminated, and that the first four layer spacings are -41%, +18%, -8%, and +47% of the associated bulk values, respectively. these results agree reasonably well with the predictions of molecular mechanics and spin-density functional theory previously reported in the literature for the Fe-terminated surface. however, we find no evidence for and O-terminated surface predicted to be stable by spin-density functional theory.

• Journal of the Korean Chemical Society
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• v.48 no.6
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• pp.568-576
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• 2004

Density functional theory calculations are presented for dicyanoacetylene $N{\equiv}C-C{\equiv}C-C{\equiv}N$ and its geometrical isomers. The structures and harmonic frequencies are computed by the BLYP theory employing the 6-311G^{\ast}$ basis set. A variety of isomers are predicted, and the relative energies are compared to estimate their thermodynamic stability.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.159-159
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• 2000

Initial growth mode of Nb on Cu(100) is studied by scanning tunneling microscopy (STM) and density functional theory. Nb/Cu is immiscible at room temperature, but isolated Nb atoms are expected to be incorporated up to the second layer by DFT. STM shows that Nb atoms mix with Cu atoms in the first layer at room temperature and diffuse into the second layer upon annealing. In the second layer, Nb/induced features are preferentially found at step edges and appear as bright dots surrounded by dark rings. Details of comparison between experiment and theory will be discussed.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2002.05a
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• pp.652-655
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• 2002

The embedded atom method based on the density functional theory is used for calculating ground state properties of realistic metal systems. In this paper, we had corrected constitutive formulae and parameters on the palladium for the purpose of doing Embedded Atom Method analysis. And then we have computed the properties of the palladium on the fundamental scale of the atomic structure. In result, simulated ground state properties, such as the lattice constant, elastics constants and the sublimation energy, show good agreement with Daw's simulation data and with experimental data.

• Journal of the Korean Chemical Society
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• v.59 no.5
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• pp.429-433
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• 2015

The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCN_xNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CN_xNT. The (Sc/4ND)₁₀-CN_xNT can store up to 50H₂ molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H₂ to add one H₂ molecule, which assures reversible storage of H₂ molecules under ambient conditions.