• Bulletin of the Korean Chemical Society
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• 제34권2호
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2006년도 제31회 학술논문발표회 초록집
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• pp.62-62
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• 2006

• 한국방사성폐기물학회:학술대회논문집
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• 한국방사성폐기물학회 2011년도 추계학술논문요약집
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• pp.548-551
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• 2011

• 한국전기전자재료학회논문지
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• 제21권7호
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• pp.615-619
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• 2008

A molecular memory device which has a structure of Al/$Al_2O_3$/ASA-15 LB monolayer/Ti/Al device, was fabricated. To study a charge transfer mechanism of molecular memory devices, current density-voltage (J-V) characteristics were measured at an increasing temperature range from 10 K to 300 K with an interval of 30 K. Strong temperature-dependent electrical property and tunneling through organic monolayer at low bias (below 0.5 V) were appeared. These experimental data were fitted by using a theoretical formula such as the Simmons model. In comparison between the theoretical and the experimental results, it was verified that the fitting results using the Simmons model about direct tunneling was fairly fitted below 0.5 V at both 300 K and 10 K. Hopping conduction was also dominant at all voltage range above 200 K due to charges trapped by defects located within the dielectric stack, including the $Al_2O_3$, organic monolayer and Ti interfaces.

• Bulletin of the Korean Chemical Society
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• 제28권9호
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• pp.1472-1476
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• 2007

Artificial neural networks (ANNs) are successfully developed for the modeling and prediction of normalized polarity parameter (ETN) of 216 various solvents with diverse chemical structures using a quantitative-structure property relationship. ANN with architecture 5-9-1 is generated using five molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The most positive charge of a hydrogen atom (q+), total charge in molecule (qt), molecular volume of solvent (Vm), dipole moment (μ) and polarizability term (πI) are input descriptors and its output is ETN. It is found that properly selected and trained neural network with 192 solvents could fairly represent the dependence of normalized polarity parameter on molecular descriptors. For evaluation of the predictive power of the generated ANN, an optimized network is applied for prediction of the ETN values of 24 solvents in the prediction set, which are not used in the optimization procedure. Correlation coefficient (R) and root mean square error (RMSE) of 0.903 and 0.0887 for prediction set by MLR model should be compared with the values of 0.985 and 0.0375 by ANN model. These improvements are due to the fact that the ETN of solvents shows non-linear correlations with the molecular descriptors.

• Journal of Microbiology
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• 제45권5호
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• pp.441-446
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• 2007

HIV-1 coreceptor usage and phenotype mainly determined by V3 loop are associated with the disease progression of AIDS. Predicting HIV-1 coreceptor usage and phenotype facilitates the monitoring of R5-to-X4 switch and treatment decision-making. In this study, we employed random forest to predict HIV-1 biological phenotype, based on 37 random features of V3 loop. In comparison with PSSM method, our RF predictor obtained higher prediction accuracy (95.1% for coreceptor usage and 92.1% for phenotype), especially for non-B non-C HIV-l subtypes (96.6% for coreceptor usage and 95.3% for phenotype). The net charge, polarity of V3 loop and five V3 sites are seven most important features for predicting HIV-1 coreceptor usage or phenotype. Among these features, V3 polarity and four V3 sites (22, 12, 18 and 13) are first reported to have high contribution to HIV-1 biological phenotype prediction.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2007-2016
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• 2005

An artificial neural network (ANN) is successfully presented for prediction acidity constant (pKa) of various benzoic acids and phenols with diverse chemical structures using a nonlinear quantitative structure-property relationship. A three-layered feed forward ANN with back-propagation of error was generated using six molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The polarizability term $(\pi_1)$, most positive charge of acidic hydrogen atom $(q^+)$, molecular weight (MW), most negative charge of the acidic oxygen atom $(q^-)$, the hydrogen-bond accepting ability $(\epsilon_B)$ and partial charge weighted topological electronic (PCWTE) descriptors are inputs and its output is pKa. It was found that properly selected and trained neural network with 205 compounds could fairly represent dependence of the acidity constant on molecular descriptors. For evaluation of the predictive power of the generated ANN, an optimized network was applied for prediction pKa values of 37 compounds in the prediction set, which were not used in the optimization procedure. Squared correlation coefficient $(R^2)$ and root mean square error (RMSE) of 0.9147 and 0.9388 for prediction set by the MLR model should be compared with the values of 0.9939 and 0.2575 by the ANN model. These improvements are due to the fact that acidity constant of benzoic acids and phenols in water shows nonlinear correlations with the molecular descriptors.

• 한국환경과학회지
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• 제1권2호
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• pp.137-144
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• 1992

Flocculation-spectrophotometry and streaming current detector( SCD ) method were investigated and compared in order to determine the optimum dosages of synthetic cationic polymers of different charge density and molecular mass for the removal of humic acid. The optimum dosage for each of the polymers was determined with the dosage at which the lowest absorbance of humic acid was shown for the formal. and was determined with the dosage required during charge neutralization of humic acid for the latter It was in good agreement between both methods and there is a strong inverse correlation between the optimum dosage and charge density of the polymers, with highly charged polymer giving the lowest optimum dosage, pointing out the importance the charge neutralization. By flocculation-spectrophotometry, it was found that the absorbance of humid acid with the amount of each of the polymers dosed, changes sharply for polymers of high charge density, but changes rather broadly for polymers of low and middle charge density, Both methods showed that a stoichiometric correlation exists between the optimum dosage of each of the cationic polymers and the negatively charged humic acid.

• Environmental Sciences Bulletin of The Korean Environmental Sciences Society
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• 제1권2호
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• pp.137-144
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• 1997

Flocculation-spectrophotometry and streaming current detector(SCD) method were investigated and compared in order to determine the optimum dosages of synthetic cationic polymers of different charge density and molecular mass for the removal of humic acid. The optimum dosage for each of the polymers was determined with the dosage at which the lowest absorbance of humic acid was shown for the former and was determined with the dosage required during charge neutralization of humic acid for the latter. It was in good agreement between both methods and there is a strong inverse correlation between the optimum dosage and charge density of the polymers, with highly charged polymer giving the lowest optimum dosage, pointing out the importance the charge neutralization. By flocculation-spectrophotometry, it was found that the absorbance of humic acid with the amount of each of the polymers dosed, changes sharply for polymers of high charge density, but changes rather broadly for polymers of low and middle charge density. Both methods showed that a stoichiometric correlation exists between the optimum dosage of each of the cationic polymers and the negatively charged humic acid.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1994년도 춘계학술대회 논문집
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• pp.87-89
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• 1994

The effects of low molecular weight components of LDPE and sample molding condition were investigated to find the orgins for heterocharge in LDPE without any addtives. Low molecular weight chains of LDPE encourages the formation of heterocharge by being charged and migrating the counter electrode. The formation of heteroohage in LDPE was also effected by sample preparation process and the kind of a moling film. When PET film is used as a molding layer, the carbonyl, which may lead to increase the heterocharge, formed at surface of LDPE.