• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2276-2280
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• 2013

The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.988-992
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• 2011

$CO_2$ adsorption on mineral sorbents has a potential to sequester $CO_2$. This study used a density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) in the presence of $H_2O$ to determine the role of $H_2O$ on the $CO_2$ adsorption properties on the ($2{\times}2$; $11.05\;{\AA}{\times}11.05\;{\AA}$) BaO (100) surface because BaO shows a high reactivity for $CO_2$ adsorption and the gas mixture of power plants generally contains $CO_2$ and $H_2O$. We investigated the adsorption properties (e.g., adsorption energies and geometries) of a single $CO_2$ molecule, a single $H_2O$ molecule on the surface to achieve molecular structures and molecular reaction mechanisms. In order to evaluate the coordinative effect of $H_2O$ molecules, this study also carried out the adsorption of a pair of $H_2O$ molecules, which was strongly bounded to neighboring (-1.91 eV) oxygen sites and distant sites (-1.86 eV), and two molecules ($CO_2$ and $H_2O$), which were also firmly bounded to neighboring sites (-2.32 eV) and distant sites (-2.23 eV). The quantum mechanical calculations show that $H_2O$ molecule does not influence on the chemisorption of $CO_2$ on the BaO surface, producing a stable carbonate due to the strong interaction between the $CO_2$ molecule and the BaO surface, resulting from the high charge transfer (-0.76 e).

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.05a
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• pp.242.2-242.2
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• 2011

Molecularly imprinted polymer thin films were applied to develop a gas sensor based on the surface plasmon resonance phenomenon for small gaseous molecules such as toluene and xylene. The imprinted polymer films were synthesized via photo-polymerization method using various combination of templates, functional monomers and cross-linkers. The temperature of pre-polymerization solutions and the power of UV light were controlled for optimized performance of gas sensing. The morphology and porosity of the polymer films were controlled by varying the mixing ratios of the pre-polymerization solutions and confirmed by atomic force microscopy. By fitting the adsorption/desorption sensorgrams to conventional kinetic models, the effects of different templates and cross-linkers were interpreted in term of the structural differences of the polymer networks formed on the gold film. The sensitivity and selectivity of sensors were estimated for toluene and xylene, and also for humidity and other gaseous molecules such as formaldehyde and ammonia.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• BMB Reports
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• v.50 no.11
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• pp.554-559
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• 2017

MicroRNAs (miRNAs) are ~22nt-long single-stranded RNA molecules that form a RNA-induced silencing complex with Argonaute (AGO) protein to post-transcriptionally downregulate their target messenger RNAs (mRNAs). To understand the regulatory mechanisms of miRNA, discovering the underlying functional rules for how miRNAs recognize and repress their target mRNAs is of utmost importance. To determine functional miRNA targeting rules, previous studies extensively utilized various methods including high-throughput biochemical assays and bioinformatics analyses. However, targeting rules reported in one study often fail to be reproduced in other studies and therefore the general rules for functional miRNA targeting remain elusive. In this review, we evaluate previously-reported miRNA targeting rules and discuss the biological impact of the functional miRNAs on gene-regulatory networks as well as the future direction of miRNA targeting research.

• Bulletin of the Korean Chemical Society
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• v.30 no.10
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• pp.2338-2340
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• 2009

Ionic palladium(II) complex containing a long aliphatic chain, [(tmeda)$PdL]_2(PF_6)_4$ (tmeda = N,N,N',N'-tetramethylethylenediamine; L = decylmethylbis(m-pyridyl)silane) allowed to form a puckered submicrosphere morphology without any template or additive. The puckered spheres reversibly adsorb and desorb dioxane molecules. Coligand and cosolvent effects on the formation of submicrospherical morphology were observed.

• Bulletin of the Korean Chemical Society
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• v.35 no.1
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• pp.253-256
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• 2014

Functionalization of zigzag graphene nanoribbon (ZGNR) segment containing 120 C atoms with pyridine (3NV-ZGNR) defects was investigated on the basis of density-functional theory (DFT) calculations, results show that edge-modified ZGNRs by Sc can adsorb multiple hydrogen molecules in a quasi-molecular fashion, thereby can be a potential candidate for hydrogen storage. The stability of Sc functionalization is dictated by a strong binding energy, suggesting a reduction of clustering of metal atoms over the metal-decorated ZGNR.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.661-664
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• 2013

• Bulletin of the Korean Chemical Society
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• v.19 no.5
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• pp.553-557
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• 1998

Density functional theory calculations are reported for the carbon clusters bonded with two oxygen atoms $OC_No$ (n=2-6). The structures, vibrational frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Cyclic structures with higher energy are also predicted.

• Fisheries and Aquatic Sciences
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• v.26 no.2
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• pp.69-86
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• 2023

The bioactive secondary metabolites produced by sea cucumbers are very diverse with differences in composition, linkages, molecular weight, and various functional properties. Due to their physicochemical properties, these bioactive molecules in sea cucumbers have found applications in various market segments such as functional foods and cosmetics. Sea cucumber side dishes are a prominent food item in traditional cuisine in East Asian countries such as South Korea, China, and Japan. In addition, many studies have reported that the consumption of sea cucumbers can reduce the risk of cardiovascular disease, the pathogenesis of cancer cells, chronic inflammatory diseases, etc. In particular, many studies have recently reported the potential of sea cucumbers to develop functional products to reduce inflammation, oxidative stress, diabetes, and cancer. Additionally, these bioactive properties associated with sea cucumbers make them ideal compounds for use as functional ingredients in functional food products. However, no report has yet reviewed the properties of sea cucumbers related to functional foods. Therefore, in this review, the primary focus is given to collecting published scientific data (from 2019 to 2023) on the bioactive properties of sea cucumbers relevant to the functional food industry.