• Bulletin of the Korean Chemical Society
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• v.35 no.1
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• pp.151-157
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• 2014

We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH ${\rightarrow}$ Li + $H_2$ and $H_b$ + $LiH_a$ ${\rightarrow}$ $LiH_b$ + $H_a$. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.

• Journal of the Korean Chemical Society
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• v.39 no.5
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• pp.329-337
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• 1995

Energetic oxetane derivatives which undergo cationic polymerizations have been investigated theoretically by using ab initio HF/3-21G calculations. We have examined structures, charges, and molecular electrostatic potentials. The ring structure of oxetane has changed significantly due to (1) the introduction of large substituents in the ring or (2) the addition of either proton or BF3. This structural change is attributed to electrostatic interactions and/or steric repulsions. The nucleophilicity and basicity of oxetane derivatives can be explained by the negative charge and the minimum electrostatic potential value of O atom. The reactivity in the polymerization can be rationalized by (1) the basicity of O atom and (2) the difference between HOMO energy of oxetanes and LUMO energy of activated oxetane polymeric chains. Our calculations predict that 3-azidomethyl-3-methyl oxetane (AMMO) is more basic than 3-nitratomethyl-3-methyl oxetane (NMMO), and AMMO is more reactive toward both AMMO and NMMO polymeric chains. Our results are in good agreement with previous experimental data.

• Journal of the Korean Ceramic Society
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• v.47 no.1
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• pp.54-60
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• 2010

This paper shortly reviews our recent work on filled skutterudites, which are considered to be one of the most promising thermoelectric (TE) materials due to their excellent power factors and relatively low thermal conductivities. The filled skutterudite system also provides a platform for studying void filling physics/chemistry in compounds with intrinsic lattice voids. By using ab initio calculations and thermodynamic analysis, our group has made progresses in understanding the filling fraction limit (FFL) for single fillers in $CoSb_3$, and ultra-high FFLs in a few alkali-metal-filled $CoSb_3$ have been predicted and then been confirmed experimentally. FFLs in multiple-element-filled $CoSb_3$ are also investigated and anonymous filling behavior is found in a few specific systems. The calculated and measured FFLs, in both single and multiple-filled $CoSb_3$ systems, show good accordance so far. The thermal transport properties can be understood qualitatively by a phonon resonance scattering model, and it seems that a scaling rule may exist between the lattice thermal resistivity and the resonance frequency of filler atoms in filled system. Even though a few things become clear now, there are still many unsolved issues that call for further work.

• Bulletin of the Korean Chemical Society
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• v.7 no.4
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• pp.262-266
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• 1986

A multi-reference many-body perturbation theory (MRMBPT) method is critically tested in second order by comparing with the corresponding configuration interaction (CI) calculations. Excitation energies of the four-valence-electron states of transition metal atoms and ions are used for the comparison. The agreement between the second order MRMBPT and CI calculations is very reasonable, confirming the reliability of the second order MRMBPT method. The reliability of calculations with the present second order MRMBPT method was only been inferred empirically in the past since most results have been gauged by the agreement with experiment and/or with other MRMBPT calculations based upon different sets of orbitals and configuration spaces. The present MRMBPT method appears to be an efficient ab initio multi-reference method for the calculation of electron correlation effects in atoms and molecules, and it is shown how MRMBPT can be used to estimate core-core and core-valence correlation effects which are often omitted in CI calculations because too many configurations and correlating electrons are involved.

• Bulletin of the Korean Chemical Society
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• v.31 no.3
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• pp.595-598
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• 2010

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane ${\pi}$-bond of acetylene. An energy barrier (${\Delta}E_1$) of 39.6 kJ $mol^{-1}$ is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional interactions between the radical SOMO and the nearby C-H ${\sigma}$-bond in acetylene worth about 10% of the total transition state interaction energy. This type of orbital interaction has not previously been observed in radical addition reactions involving C-C ${\pi}$-bonds.

• Journal of the Korean Chemical Society
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• v.56 no.6
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• pp.669-672
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• 2012

Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.

• 한국정보디스플레이학회:학술대회논문집
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• 2003.07a
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• pp.178-180
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• 2003

We performed semiempirical (AMl and ZINDO) and ab initio (HF and DFT) calculations, to investigate molecular structures and optical properties of DCM and its derivatives. DCM and its derivatives are used as a red fluorescent dopant of the organic electroluminescent host materials, $Alq_3$. We have studied the relationship between the molecular structure and the optical properties of these molecules for the improvement of EL efficiencies. Wavelength at the absorption maximum was found to be red-shifted when the molecule is substituted with both strong electron donating and withdrawing functional groups. A new red fluorescent dye was predicted by QSPR study based on calculations and experimental data.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4195-4198
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• 2011

Intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions are omnipresent for numerous energetic and structural phenomena in nature, and the exact description of these nonbonding interactions plays an important role in the accurate prediction of the three-dimensional structures for numerous interesting molecular systems such as protein folding and polymer shaping. We have selected two prototype molecular systems for benchmarking calculations of intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions. Accurately describing conformational energy of such systems requires highly elaborate but very expensive ab initio methods such as coupled cluster singles, doubles, and (triples) (CCSD(T)). Our calculations reveal a double hybrid density functional incorporating dispersion correction (B2PLYP-D) that agrees excellently with the CCSD(T) results, indicating that B2PLYP-D can serve as a practical method of choice.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2017.05a
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• pp.169-169
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• 2017

Due to key roles for the electrochemical stability and charge capacity the solid-electrolyte interphase (SEI) has been extensively studied in anodes of a Li-ion battery cell. There is, however, few of investigation for cathodes. Using first-principles based calculations we describe atomic-level process of the SEI layer formation at the interface of a carbonate electrolyte and $LiMn_2O_4$ spinel cathode. Furthermore, using beyond the conventional density functional theory (DFT+U) calculations we examine the work function of the cathode and frontier orbitals of the electrolyte. Based on the results we propose that proton transfer at the interface is an essential mechanism initiating the SEI layer formation in the $LiMn_2O_4$. Our results can guide a design concept for stable and high capacity Li-ion battery cell through screening an optimum electrolyte fine-tuned energy band alignment for a given cathode.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.305-308
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• 2008

We performed coupled-cluster calculations to determine the intermolecular interaction energy between two TiAu4 clusters. Our ab initio calculations predict that the binding energy is 2.89 eV, which is somewhat larger than the known binding energy of 2.0 eV for TiH4-TiH4. The intermolecular binding energy is relatively high, despite TiAu4 having all the attributes of a magic cluster. The favorable orbital interaction between occupied Au(6s) and unoccupied Ti(3d) orbitals leads to the strong dimeric interaction for TiAu4-TiAu4.