• Bulletin of the Korean Chemical Society
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• 제16권7호
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• pp.574-577
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• 1995

Solvatochromic effect and hydrogen bonding interaction of NPNOH, NPNO- and NPNOR were investigated. Electronic transition energies of the dyes were plotted against empirical solvent polarity parameters, Taft's π* and Reichardt's ET(30). Good correlations were observed when the excitation energies were plotted against the energy calculated by multiple linear regression method which was developed by Taft. There is an intrinsic difference between betaine for ET(30) polarity scale and the azoderivative, which is derived from the specific hydrogen bond incurred with probe molecules and solvents. The hydrogen bonding plays a very important role for stabilization of an excited state molecule by solvents especially when a solute possesses a negative charge as with NPNO-.

• 한국군사과학기술학회지
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• 제4권1호
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• pp.207-215
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• 2001

Plastic bonded explosive(PBX) is mainly composed of the nitramine-ploymer compositions. PBX is characterized by high velocity and pressure of detonation, low vulnerability and good thermal stability. Many important applications of PBX require the good adhesion between nitramine crystals and the binder. For PBXs as well as propellants, where good mechanical properties are of great importance, dewetting therefore must be prevented by strong adhesion between filler-binder. Adhesion depends on surface characteristics of filler and binder. In order to design for better adhesion, an understanding of the surface properties of explosive and binder is required. The surface free energies are calculated from contact angle values by the method of Kaelble. Critical surface tension of solids are calculated by Zisman plot. Critical surface tension is a useful parameter for characterizing the wettability of solid surface. In this study, HMX and 3 kinds of copolymers are selected, since they are widely used in many plastic bonded explosives. The technical objective of this investigation is to predict the interaction between filler and binder from their surface free energies.

• Coupled systems mechanics
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• 제6권3호
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• pp.369-376
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• 2017

Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

• 대한화학회지
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• 제22권6호
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• pp.403-411
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• 1978

Collagen의 model compound인 poly(Gly-Pro-Pro)의 수화에 관해서 empirical ppotential energy 함수를 사용하여 이론적으로 연구하였다. 물 분자와 model compound 간의 상호작용 energy를 최소화시켜서 물 분자들의 위치와 결합 energies를 계산하였다. 다음에는 일차수화층에 물이 붙음으로써 생기는 안정화 energy를 계산하고, 전체 안정화에 기여하는 여러 energy components의 기여도에 대해 논의하였다.

• Journal of the Korean Physical Society
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• 제73권12호
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• pp.1873-1878
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• 2018

We have investigated the ionic conductivity and dielectric relaxation in $Li_2B_4O_7$ (LBO) and $Li_2O-B_2O_3-Ta_2O_5$ (LBTO) glasses. The sample was synthesized by using the melt quenching method. The frequency dependence of the electrical data from the LBO and LBTO glasses has been analyzed in the frameworks of the impedance Cole-Cole formalism and the universal power-law representation driven by the modified fractional Rayleigh equation. The potential barriers in the LBO and the LBTO glasses turn out to be the same. Comparing with the dc and ac activation energies of the LBO glass, these energies of the LBTO glass decrease due to the increasing Coulomb interaction of inter-cationic interaction.

• 대한화학회지
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• 제31권1호
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• pp.14-24
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• 1987

실리카 및 제올라이트의 OH기 또는 교환된 양이온과 CO분자간의 상호작용과 전자구조를 살펴보기 위하여 CNDO/2계산을 행하였다. 실리카의 OH기와 CO분자간의 상호작용에너지는 약 12kcal/mol이었고, 그 결합거리, R(O-H${\cdots}$C)는 2.6${\AA}$이었다. 여러가지의 양이온과 CO분자와의 결합강도는 $H^+ < Na^+ < Li^+$의 순이었는데, 그것은 양이온의 정전기적 장의 세기와 일치하였다. 또한 OH기나 양이온과 결합하고 있는 CO분자의 결합차수는 OH-CO type의 경우를 제외하고는 모두 증가하였다. 제올라이트에 있는 양이온을 떼어내는데 필요한 에너지는 $H^+ > Li^+ > Na^+$의 순이었으며, 이것은 제올라이트의 골격으로부터 양이온으로 이동되는 전하의 양과 관계가 있다.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.153-156
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• 1988

Ab initio calculations are performed for $ArCO_2^+$ and $ArCO_2$. Between the two configurations of $ArCO_2^+$ the orbital interactions and the higher order correlation calculations favor the T-shape, and their interaction energies are calculated to be approximately half the experimental values using 6-31G$^{\ast}$ basis set. In $ArCO_2$, the calculations qualitatively favor the T-structure, which is compatible with the experiment. However, the true interaction energy is obscured since it is within the BSSE limit at this basis set size and the correlation level. Addition of sp type diffuse functions increase the interaction energies by a considerable amount, but the BSSE estimated by CP method are responsible for the significant portion of the difference. The possible equilibrium structure of the $Ar^+-CO_2$ complex, where the charge is localized on Ar, is suggested as having a linear structure. The potential energy surface and the amount of charge transfer are shown to be sensitive to the type and balancing of basis set.

• BMB Reports
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• 제31권5호
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• pp.459-467
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• 1998

A new set of functional group interaction energy descriptors relevant to the ACE (Angiotensin-Converting Enzyme) inhibitory peptide, QSAR (Quantitative Structure Activity Relationships), is presented. The functional group interaction energies approximate the charged interactions and distances between functional groups in molecules. The effective energies of the computationally derived geometries are useful parameters for deriving 3D-QSAR models, especially in the absence of experimentally known active site conformation. ACE is a regulatory zinc protease in the renin-angiotensin system. Therapeutic inhibition of this enzyme has proven to be a very effective treatment for the management of hypertension. The non bond interaction energy values among functional groups of six-feature of ACE inhibitory peptides were used as descriptor terms and analyzed for multivariate correlation with ACE inhibition activity. The functional group interaction energy descriptors used in the regression analysis were obtained by a series of inhibitor structures derived from molecular mechanics and semi-empirical calculations. The descriptors calculated using electrostatic and steric fields from the precisely defined functional group were sufficient to explain the biological activity of inhibitor. Application of the descriptors to the inhibition of ACE indicates that the derived QSAR has good predicting ability and provides insight into the mechanism of enzyme inhibition. The method, functional group interaction energy analysis, is expected to be applicable to predict enzyme inhibitory activity of the rationally designed inhibitors.

• Bulletin of the Korean Chemical Society
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• 제10권4호
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• pp.346-348
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• 1989

Interactions between Tl atoms for the Tl dimer are studied by relativistic and nonrelativistic EHT methods. Relativistic bond weakening for the Tl dimer is qualitatively explained by comparing orbital energies from relativistic and nonrelativistic calculations. It is also shown that significant overlap exists, especially for 6p orbitals, at the internuclear distance larger than 4 ${\AA}$, implying that Tl-Tl interaction is not just the electrostatic interaction in the recently discovered dimeric thallacarborane.

• 대한화학회지
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• 제13권4호
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• pp.273-280
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• 1969

Maleic Anhydride의 분자궤도를 다음의 파라미터를 사용하여 계산하였다. $h_{o}$=1, $h_{o}$=2, $k_{c=o}$ =0.8 ${\delta}_{{\alpha}_n}=2{\times}(0.3)^n$ 얻어진 분자궤도들로부터 Benzene과 Maleic Anhydride(MA)의 광화학적반응의 작용 에너지를 구하였다. 작용에너지에는 상수항이 포함될 수 있으며 이항이 작용 에너지에 크게 기여함을 보였고 이 반응의 메카니즘은 계산된 작용에너지로 잘 설명됨을 밝혔다. 또한 MA의 두번 째 첨가반응이 광화학적으로 가능하며 MA-Benzene의 부가 생성물은 잘 알려진 입체 화학적 구조를 가져야함을 증명하였다.