• Journal of the Korean Chemical Society
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• v.43 no.6
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• pp.621-627
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• 1999

A new predictive scheme to calculate hydrocarbon enthalpies of formation from ab initio total energy calculations is described. The method improves a previous computation procedure (based on the total number of atoms) through the inclusion of bond parameters. Present results are good enough and the average absolute errors in the computed values of enthalpies of formation are lower than the experimental uncertainties. Some possible extensions are pointed out in order to reach definitive conclusions about the proposed methodology.

• The Korean Journal of Pesticide Science
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• v.9 no.3
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• pp.191-198
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• 2005

Hippuryl-L-histidyl-L-leucine (Hip-L-His-L-Leu, HHL) is the known substrate of ACE, which used often in inhibition kinetic study to design new inhibitor. Here we use HHL molecule as a template to predict pharmacophore which can interact with residues in active site of AnCE, new potential insecticide target protein. To explain physicochemical properties related to molecular geometry and conformational change in reaction field as well as electron density of atoms associated to pharmacophores, geometry optimization, NMR chemical shifts and natural population analysis were performed by ab initio and DFT method. Calculated NMR chemical shifts showed good agreement with the experimental ones and obtained electron densities were used for analyzing pharmacophores of corresponding atoms. Finally, we could extract aye pharmacophores related to hydrophobic aliphatic and aromatic site, hydrogen bonding donor and acceptor site and Zn binding site from the HHL molecule.

• Proceedings of the Korea Water Resources Association Conference
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• 1980.08a
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• pp.44-46
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• 1980

파의 에너지 감쇠기구의 관점에서 볼 때 분류손실방식인 유공벽식 방파제 중에서 원형공이 벽 전체에 균일하게 분포되어 있고 구멍 직경에 비해 벽 두께가 얇은 삼중 유공벽형 Caisson의 각 벽에 작용하는 파력에 고나해 이론적 접근과 실험을 통한 실증을 시도해 보았다. 이론적인 방법으로는 토굴구효남의 이론을 응용하였으며 주어진 파랑조건에 대해 각 유공벽 전 후면에 연속방정식과 Bernoulli 방정식을 이용하여, 각 영역별 연속 Potential의 진폭과 위상각에 대한 비선형 12원 연립방정식을 만들었고 Computer를 이용하여 반복법으로 각 속도 Potential을 확정하였다. 이렇게 구한 속도 Potential을 압력방정식에 대입하여 각 벽별 파력을 계산하였으며 동일한 파랑조건하의 실험에서 각 벽별 파력을 측정하여 양자를 서로 비교검토하였다. Bernoulli의 방정식중 에너지 손실항은 의사비선형으로 처리하였다. 유공율조합 0.25-0.3-0.2이고, 판두께가 1cm인 모형의 실험결과, 각 벽별 최대파력치의 특성으로서는 첫때, S-2, S-3등 간벽에 작용하는 파력이 전벽 및 후벽에 비해 두드러지게 작다는 사실과, 둘째 작용파력의 크기 순이 파형경사가 작을 때는 대략 S-4, S-1, S-2, S-3순이고 파형경사가 클 때에는 대략 S-1, S-4, S-2, S-3순이라는 점 등을 들 수 있겠다. 굴구효남이 가정한 f의 치 1.5를 사용하여 계산한 각 벽별 최대파력을 실험치와 비교해 본 결과, 파가 각 유공벽을 통과할 때의 손실수두를 실험에서의 양만큼 fr=1.5를 가정한 수학적 model이 설명해 주지 못한다고 볼 수 있으므로 두가지 방법에 의하여 본 실험에서 사용한 유공판의 손실계수를 근사적으로 추정하여 보았다. 추정한 f를 사용하여 다시금 각 벽별 최대파력을 계산하고 실험치와 비교해 보면 훨씬 서로 근접함을 알 수 있었다. 결국 본 논문의 이론을 사용하면 유공Caisson문제의 전체적인 윤곽 및 각 변수들의 파력에 대한 영향을 파악할 수 있겠다.

• Journal of the Korean Chemical Society
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• v.67 no.1
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• pp.13-18
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• 2023

We evaluate electron density functional theories for the computation of 0-1 and 1-2 transition energies of local OH stretching motion of water molecules in condensed phases. By examining thirteen density functionals and nine sets of basis functions, it was found that the optimal combination that predicts the transition energies highly correlated with those calculated by the coupled cluster theory, CCSD(T), is the hybrid density functional theory developed by Head-Gordon group, ωB97X(D)/6-31+G^*.

• Journal of the Korean Chemical Society
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• v.45 no.5
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• pp.401-412
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• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Journal of the Korean Chemical Society
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• v.47 no.4
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• pp.325-333
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• 2003

The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.

• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.350-353
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• 2020

The validity of the calculation method based on the local mode in hydrogen-bonded water molecules was investigated by comparing the frequencies of the local and normal modes of OH stretching vibration in water molecules. By calculating a monomer, dimer, and trimer of water molecules using a quantum chemical ab initio theory, we examined how the frequencies of the local and normal modes and the anharmonicity of local modes vary with molecular cluster size. It was shown that, as the number of molecules increases from monomer to trimer, the anharmonicity of OH bonds increases and the difference between local and normal mode frequencies decreases. This confirms that local-mode-based calculations that can easily handle the anharmonicity can be appropriate for the calculation of the OH stretching frequency of water molecules in the condensed phase.

• Journal of Korea Water Resources Association
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• v.46 no.2
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• pp.111-122
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• 2013

The necessity of clear understanding of water and energy cycles has been attracted recently due to the climate change. The micrometeorological flux tower networks play a role of cornerstone of the hydrological and ecological analyses. Although the eddy covariance techniques used for flux tower have been proven to be applicable for estimation of latent heat flux, the raw data are often underestimated and needs to be corrected. Among several methods, the Bowen ratio is recognized as the most useful method in which the net radiation and other flux data (Ground heat flux, Sensible heat flux) are used and needed to be validated. In this study, in order to validate the net radiation from flux tower in Seolmacheon and Cheongmicheon watersheds, we compare it with two version of calculated net radiation: (1) FAO 56 Daily net radiation proposed by Allen et al. (1998). (2) Instantaneous net radiation proposed by Bastiaanssen (1995). The results showed that the net radiation from the flux data had similar tendency with those calculated based on physical theory. In addition, after it was applied to Bowen ratio method, the corrected latent heat flux was considerably improved with making the energy balance much more closed.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.208-208
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• 2000

본 연구에서는 다양한 끝 모양을 지닌 (n,n) 나노튜브에 대한 전자구조를 외부 전기장이 걸려있을 때와 없을 때에 대해 제일 원리적 (ab-initio) 방법을 써서 연구하였다. 계산한 모델들 중 비스듬히 잘린 지그재그 형태의 끝 모양을 가진 나노튜브가 가장 좋은 전계 방출 효과가 있음을 알아냈다. 이것은 페르미 레벨 근처에 존재하는 짝지어지지 못한 전자들로 인한 것이다. 다음으로 유리한 구조는 캡 모양의 끝을 가진 나노튜브로서 이것은 캡에 국소적으로 존재하는 파이 상태의 전자가 전기장 방향으로 향하고 있기 때문이다. 이외에 유도된 전기장이 튜브의 종횡비에 비례하는 법칙이 있음을 발견하였다.

• Journal of the Korean Chemical Society
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• v.52 no.1
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• pp.7-15
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• 2008

Molecular motion influencing the absorption spectrum of a chromophore in liquid is theoretically described by a quantum mechanical time correlation function. In the present paper, we developed a theoretical method to calculate such a quantum mechanical time-correlation function from a classical time-correlation function using semi-classical approximations. The calculated time-correlation function was combined with the second order cumulant expansion method to calculate the absorption spectrum of nile blue in acetonitrile. Reasonably good agreement with experimental spectrum was obtained. From the comparison with experimental spectrum, we concluded that the time scale of solvation dynamics of the system should be longer then 1ps and the first shell of solvent is the major contribution to the solvation dynamics.