• 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.

• Journal of the Korean Chemical Society
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• v.22 no.6
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• pp.403-411
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• 1978

A theoretical study of the hydration of the model compound of collagen, poly(Gly-Pro-Pro), has been carried out using empirical potential energy functions. The optimum locations and binding energies of water molecules bound to the model compound have been determined by minimizing the interaction energy. The stabilization energy due to the presence of water in the first hydration shell has been evaluated by comparing the internal interaction energies between the different groups of the model compound in its non-hydrated and hydrated states. The different energy components contributing to the overall stabilization are determined and discussed.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3634-3640
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• 2011

We have performed quantum mechanical calculations to study the geometries and binding energies of biologically important, cyclic hydrogen-bonded complexes, such as formic acid + $H_2O$, formamidine + $H_2O$, formamide + $H_2O$, formic acid dimer, formamidine dimer, formamide dimer, formic acid + formamide, formic acid + formamidine, formamide + formamidine, and barrier heights for the double proton transfer in these complexes. Various ab initio, density functional theory, multilevel methods have been used. Geometries and energies depend very much on the level of theory. In particular, the transition state symmetry of the proton transfer in formamidine dimer varies greatly depending on the level of theory, so very high level of theory must be used to get any reasonable results.

• Journal of the Korean Chemical Society
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• v.53 no.1
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• pp.7-16
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• 2009

The global minimum structures of the benzene-water, Bz-$H_2O$ and benzene-water cation complex, [Bz-$H_2O]^+$ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-$H_2O$ (N-1) structure are predicted to be 3.92 kcal/mol ($D_e$) and 3.11 kcal/mol ($D_0$) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-$H_2O]^+$ (C-1) structure are predicted to be 9.06 kcal/mol for $D_e$ and 7.82 kcal/mol for $D_0$ at the same level of theory.

• Journal of the Korean Chemical Society
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• v.61 no.6
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• pp.328-338
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• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.508-510
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• 2014

We have calculated binding energies between bilayer graphene and lithium atom for the application of cathode of lithium-ion batteries. In this study, it isfound that $LiC_8$ structure is the most stable structure among various lithium-graphene compound structure.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.464-466
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• 2014

We investigate the effect of hydrogen on adsorption of hydrocarbon molecules on graphene with density functional theory (DFT) calculations. In this study, we calculate the binding energies of hydrogen molecule, carbon atom and other hydrocarbon fragments such as CHx (x=1, 2, 3, 4) on graphene to find the most stable adsorption site. Then, to study the effect of hydrogen, we investigate the adsorption of hydrocarbon fragments in the presence of hydrogen atoms on graphene.

• Journal of the Korean Ceramic Society
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• v.31 no.6
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• pp.587-594
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• 1994

(Ba, Sr)TiO3-based PTCR ceramics were sintered and cooled down with various cooling conditions in the air. AES was applied to investigate the composition change in the grain boundary and bulk area of oxidatively cooled samples. Ba component was deficit in grain boundary region, while oxygen was abundant than bulk region. The discrete changes of oxygen binding energies were confirmed in the grain boundary region of the heavily oxidized samples. It was supposed that the large binding energy shift resulted from the oxidation of the segregated Mn in grain boundary region and this idea was supported by the DV-X$\alpha$ molecular energy simulation.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2010.06a
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• pp.380-380
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• 2010

The chalcopyrite $ZnIn_2S_4$ epilayers were grown on the GaAs substrate by using a hot-wall epitaxy (HWE) method. The crystal field and the spin-orbit splitting energies for the valence band of the $ZnIn_2S_4$ have been estimated to be 0.1541 eV and 0.0129 eV, respectively, by means of the photocurrent spectra and the Hopfield quasicubic model. These results indicate that the splitting of the ${\Delta}so$ definitely exists in the $\Gamma_5$ states of the valence band of the $ZnIn_2S_4$/GaAs epilayer. The three photocurrent peaks observed at 10 K are ascribed to the $A_{1^-}$, $B_{1^-}$, and $C_1$-exciton peaks for n = 1. Also, we obtained the $A_{\infty^-}$ and B-exciton peaks from the PC spectrum at 293 K.

• Journal of the Korean Institute of Telematics and Electronics
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• v.25 no.1
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• pp.27-32
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• 1988

Electron Spectroscopy for Chemical Analysis(ESCA) allowes the determination of the elemental composition and the bonding state of the surface atomes in the interface between two materials. In the binding energies of ESCA spectrum, there are zero error, voltage scaling error and random error. Accurate analysis of the intensity energy response functions and accurate calibration of the energy scale are essential to use X-ray photoelectron spectron meter. At the results of the calibration of the ESCA spectra in the copper and cordierite (Mg2Al4Si5kO18) interfaces, the errors relative to the copper are -3.03 eV for the zero error -z,-197 ppm for the voltage scaling error -V and 6.9 meV for the random error -R. The method of the calibration is able to apply for the binding energy calibration of the another ESCA spectra.