• Journal of the Korean Chemical Society
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• v.55 no.5
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• pp.733-740
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• 2011

Multiple regression analysis was used for the calculation of pKa values of 15 substituted benzaldoximes by using various types of descriptors as parameters. These descriptors are based on quantum mechanical treatments. They were derived by employing semi-empirical calculation represented by the PM3 model and an Abinitio method expressed by Hartree-Fock(HF) model performed at the 6-311 G(d, p) level of theory. The parameters tested for their ability to represent the variations observed in the experimental pKa(s) are atomic and structural properties including Muliken charges on the atoms of hydroxyl group and C=N bond, the angle $C_6-C_1-C_7$, and length of O-H bond. Molecular properties are also used like energies of HOMO and LUMO, hardness(${\eta}$), chemical potential(${\mu}$), total energy(TE), dipole of molecule(DM), and electrophilicity index(W). The relation between pKa values and each of these parameters of the studied compounds is investigated. Depending on these relations, two sets of parameters were constructed for comparison between the PM3 and HF methods. The results obtained favor the Abinitio method for such applications although both models proved to have high predictive power and have sufficient reliability to describe the effect of substituents on pKa values of benzaldoxime compounds under consideration which is clear from the values of correlation coefficient $R^2$ obtained and the consistency between the experimental and the calculated values.

• Journal of the Korean Institute of Telematics and Electronics A
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• v.30A no.3
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• pp.76-87
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• 1993

We present a self-consistent, 2-dimensional solution of the Poisson and Sch rodinger equation based on the finite difference method with a nonuniform mesh size for a AlGaAs/GaInAs/GaAs HEMT devide. During the interative self-consistent calculation, however, we calculate Schrodinger equation only a some region of device, not a fully region in order to save the moemory and the speed-up of computation, and then use the approximated data for the other region using by a interpolation method with a given values. Also we adopt the proper matrix transformation method that allows preservation of the symmetric, form of the discretized Schrodinger equation, even with the use of a nonumiform mesh size, therefor, can reduce the computation time. We calculate the wavefunction, eigenstates and the electron concentration uat channel layer nder the thermal equilibrium and the biased conditions, respectively. Also,these parameters are used to solve 2-dimensional tdistribution of potential in he entire region of device. It is proved that the method is very efficient in finding eigenstages extending over relatively large spatial area without loss of accuracy. So, it can be used rather easily in any sarbitrary modulation doped utucture.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.717-722
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• 2003

The structure, force field and vibrational spectra of triphenylene are studied by $B3LYP/6-31G^*$(5d) level of theory. The results are compared to those of the related system, phenanthrene. The scale factors in nonredundant local coordinates obtained after fitting the DFT frequencies to the experimental numbers of phenanthrene-$d_0 and -d_{10}$ are transferred to predict the spectra and assignment of triphenylene for in-plane modes. The frequencies based on scaling methodology due to Lee et al. are also obtained. These frequencies are compared with the predicted numbers based on scale factors from phenanthrene. Probable assignment for out-of-plane modes is proposed based on simple scaling of Scott and Radom (scale factor 0.9614) as well as by scaling methodology by Lee et al.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.1236-1240
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• 2004

Thermal vacuum test for satellites should be performed before launch to verify the feasibility of satellites' operation in a harsh space environment which is represented as an extremely cold temperature and vacuum condition. A large space simulator(${\Phi}8m{\times}L10m$) has been demanded to accomplish the thermal vacuum test for the huge satellites designed in compliance with the national space program of Korea. In this paper, the design and calculation of thermal shroud which is the core part of large space simulator were discussed. The characteristics of the large space simulator being constructed at Korea Aerospace Research Institute(KARI) were depicted.

• Bulletin of the Korean Chemical Society
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• v.26 no.4
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• pp.585-588
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• 2005

Bipyridine and its derivatives have been widely used as the ligands in transition metal complexes. The proton affinities of pyridine derivatives were calculated using an ab initio quantum mechanical method (B3LYP with various double zeta and triple zeta basis sets) in combination with the Poisson-Boltzmann continuum solvation model. Van der Waals radii of the atoms in the heterocyclic rings for the solvation energy calculation were set to values determined to reproduce the $pK_a$ values of guanine and oxoguanine derivatives and that of chlorine was optimized to reproduce the experimental values of relating compounds. The $pK_a$ values for the heterocyclic ring compounds were in agreement with the experimental values with a mean unsigned error of 0.45 $pK_a$ units.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.679-681
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• 2008

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.415-420
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• 2013

Effect of chemical substitution at the para-position of the thiophenoxyl radical has been theoretically investigated in terms of energetics, structures, charge densities and orbital shapes for the ground and first electronically excited states. It is found that the adiabatic energy gap increases when $CH_3$ or F is substituted at the para-position. This change is attributed to the stabilization of the ground state of thiophenoxyl radical through the electron-donating effect of F or $CH_3$ group as the charge or spin of the singly-occupied molecular orbital is delocalized over the entire molecule especially in the ground state whereas in the excited state it is rather localized on sulfur and little affected by chemical substitutions. Quantitative comparison of predictions based on four different quantum-mechanical calculation methods is presented.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1999.11a
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• pp.441-444
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• 1999

This paper analyzed arbitrary Energy band profile heterostructures by solving Schrodinger\`s equation the Poisson's equation self-consistently. Four different concentrations positively ionized donors holes in the valence band free electrons in the conduction band and 2DEG are taken to account for the whole system. 2DEG from both of the structures are obtained and compared with the data available in the literatures. Differential capacitances are also calculated from the concentration profiles obtained. Finally theoretical predictions for both of 2DEGs and the capacitances show good agreement with the experimental data referred in this study.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.49 no.10
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• pp.564-569
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• 2000

This paper analyzed single AlGaAs/GaAa heterojunction energy band structures by solving Schr dinger's equation and Poisson's equation self-consistently. Four different concentrations, positively ionized donors, holes in the valence band, free electrons in the conduction band and 2DEG are taken into account for the whole system. 2DEG from both of the structures are obtained and compared with the date available in the literatures. Differential capacitances are also calculated from the concentration profiles obtained to prove the validity of the single AlGaAs/GaAs system. Finally, theoretical predictions for both of 2DEGs and the capacitances show good agreement with the experimental data referred in this study. It has only an error of les than 10 percent.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.125-137
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• 2013

2012년 G 단백질 연결 수용체(G-Protein Coupled Receptors ; GPCR) 연구가 노벨 화학상을 받았다. 상당히 많은 병과 관련되어 있어 잠재력이 크고, 많은 연구가 진행 중이다. 현재 리간드와 단백질간의 정전기적 포텐셜 연구를 통한 예측 연구가 진행되고 있지만, GPCR과 리간드 간의 연구에서 아직 리간드의 전하를 통한 단백질과 리간드간의 상호작용 예측 연구가 되어 있지 않다. 그렇기 때문에 이번 연구에서는 8가지 방법으로 전하(charge)를 띠게 하여서 단백질과 리간드의 상호작용을 계산을 통하여 예측하여 보았다.