• Bulletin of the Korean Chemical Society
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• v.28 no.3
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• pp.386-390
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• 2007

By use of a simple two-point extrapolation scheme estimating the correlation energies of the molecules along with the basis sets specifically targeted for extrapolation, we have shown that the MP2 basis set limit binding energies of large hydrogen-bonded complexes can be accurately predicted with relatively small amount of computational cost. The basis sets employed for computation and extrapolation consist of the smallest correlation consistent basis set cc-pVDZ and another basis set made of the cc-pVDZ set plus highest angular momentum polarization functions from the cc-pVTZ set, both of which were then augmented by diffuse functions centered on the heavy atoms except hydrogen in the complex. The correlation energy extrapolation formula takes the (X+1)-3 form with X corresponding to 2.0 for the cc-pVDZ set and 2.3 for the other basis set. The estimated MP2 basis set limit binding energies for water hexamer, hydrogen fluoride pentamer, alaninewater, phenol-water, and guanine-cytosine base pair complexes of nucleic acid by this method are 45.2(45.9), 36.1(37.5), 10.9(10.7), 7.1(6.9), and 27.6(27.7) kcal/mol, respectively, with the values in parentheses representing the reference basis set limit values. A comparison with the DFT results by B3LYP method clearly manifests the effectiveness and accuracy of this method in the study of large hydrogen-bonded complexes.

• Journal of applied mathematics & informatics
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• v.9 no.2
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• pp.891-897
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• 2002

A symmetric minimal complement at infinity for a given symmetric Silvester data set in the complex plane is contructed.

• Journal of the Korean Chemical Society
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• v.57 no.2
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• pp.172-175
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• 2013

We compare the relative usefulness of common basis functions and numerical integration methods in representing complex resonance state encountered in the molecular scattering problem of aluminum dimer electronic predissociation. Specifically, the basis set size and computing CPU times are monitored in order to find the minimum requirement for ensuring the modest accuracy of calculated resonance energies (0.1 $cm^{-1}$) for more than 100 resonance states. The combination of the so-called one-dimensional box eigenfunctions and energy-dependent boundary functions are found to be most efficient if integration is done using the basis set quadrature rules.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2007.11a
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• pp.1430-1436
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• 2007

A principal components analysis (PCA) of the median head-related impulse responses (HRIRs) in the CIPIC HRTF database reveals that the individual HRIRs can be adequately reconstructed by a linear combination of 12 orthonormal basis functions. These basis functions can be used generally to model arbitrary HRIRs, which are not included in the process to obtain the basis functions. To clarify whether these basis functions can be used to model other set of arbitrary HRIRs, an numerical error analysis for modeling and a series of subjective listening tests were carried out using the measured and modeled HRIRs. The results showed that the set of individual HRIRs, which were measured in our lab using different measurement conditions, techniques, and source positions, can be well modeled with reasonable accuracy. Furthermore, all subjects reported not only the accurate vertical perception but also the front-back discrimination with the modeled HRIRs based on 12 basis functions. However, as less basis functions were used for HRIR modeling, the modeling accuracy and localization performance deteriorated.

• Bulletin of the Korean Chemical Society
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• v.30 no.4
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• pp.794-796
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• 2009

We have studied the structures and stabilities of Au6 to explore the origin of the large discrepancy between relative energies obtained from the density functional theory (DFT) and ab initio correlated levels of theory. The MP2 methods significantly overestimate the stability of the non-planar isomer when the double-$\zeta$ polarization quality of basis sets, such as LANL2DZ+1f and CEP31G+1f, are used. However, we show that such preference for the non-planar structure at the MP2 level mainly originates from the large basis set superposition error.

• Transactions of the Korean Society for Noise and Vibration Engineering
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• v.18 no.4
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• pp.448-457
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• 2008

A principal components analysis (PCA) of the median-plane head-related impulse responses (HRIRs) in the CIPIC HRTF database reveals that the individual HRIRs in the median plane can be adequately reconstructed by a linear combination of 12 orthonormal basis functions. These basis functions can be used to model arbitrary median-plane HRIRs, which are not included in the process to obtain the basis functions. Memory size can be reduced up to 5-fold depending on the number of HRIRs to be modeled. To clarify whether these basis functions can be used to model other set of arbitrary median plane HRIRs, a numerical error analysis for modeling and a series of subjective listening tests were carried out using the measured and modeled HRIRs. The results showed that the set of individual HRIRs in the median plane, which were measured in our lab using different measurement conditions, techniques, and source positions, can be modeled with reasonable accuracy. All subjects, involved in the subjective listening test, reported not only the accurate vertical perception but also the front-back discrimination with the modeled HRIRs based on 12 basis functions.

• Biomedical Science Letters
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• v.24 no.4
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• pp.390-397
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• 2018

For the specific detection of human Parvovirus B19 (HuPaV-B19), we designed ten specific PCR primers from 3,800~4,500 nucleotides of HuPaV-B19 complete genome (NC_000883.2). Seventeen candidate PCR primer sets for specific detecting HuPaV-B19 were constructed. In specific reaction of HuPaV-B19, seventeen PCR primer sets showed specific band, however five PCR primer sets were selected basis of band intensity, amplicon size and location. In non-specific reaction with seven reference viruses, four PCR primer sets showed non-specific band, however one PCR primer set is not. Detection sensitivity of final selective PCR primer set was $100fg/{\mu}L$ for 112 minute, and PCR amplicon is 539 base pairs (bp). In addition, nested PCR primer set was developed, for detection HuPaV-B19 from a low concentration of contaminated samples. Selection of nested PCR primer set was basis of sensitivity and groundwater sample tests. Detection sensitivity of final selective PCR and nested PCR primer sets for the detection of HuPaV-B19 were $100fg/{\mu}L$ and $100ag/{\mu}L$ basis of HuPaV-B19 plasmid, it was able to rapid and highly sensitive detection of HuPaV-B19 than previous reports. We expect developed PCR primer set in this study will used for detection of HuPaV-B19 in various samples.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1999.08a
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• pp.126-131
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• 1999

In order to reduce the length of off-gauge at FGC(Flying gauge change) point, We adopted dynamic set up in No. 4 cold rolling mill. The conventional set-up of FGC(Flying gauge change) was calculated on the basis of preset values in the process control computer, so the difference between actual strip thickness and preset thickness cause long off-gauge. The dynamic SET-UP control was calculated on the basis of actual strip thickness of FGC(Flying gauge change) point from X-ray gauge of mill entry and No.i stand. We applied dynamic SET-UP control in September last year. Compare to the previous result, the length of off-gauge is reduced by about 36%.

• Bulletin of the Korean Chemical Society
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• v.7 no.6
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• pp.428-433
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• 1986

It is demonstrated by using a highly positive uranium ion as a test case that the exact relation between the small and the large components of a Dirac spinor in relativistic self-consistent-field (RSCF) calculations is not fully satisfied by the kinetic balance condition only even for two electron systems. For a fixed number of large component basis functions, total energies are sensitive to the change of the size of the small component basis sets even after the kinetic balance condition is fully satisfied. However, the kinetic balance condition appears to be a reasonable guideline in generating reliable and practical basis sets for most applications of RSCF calculations. With a complete small component basis set, energies from RSCF calculations exhibit a variational behavior, implying the stability of the present RSCF procedure.

• Proceedings of the Korea Contents Association Conference
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• 2007.11a
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• pp.209-211
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• 2007

The computational time of Stocahstic Diagonalization (SD) calculation for 2-dimensional interacting fermion systems is reduced by using several methods including symmetry operations. First, each lattice is subdivided into spin-up and spin-down lattices separately, thus allowing a bi-partite lattice. A valid basis state is then obtained from stacking up an up-spin configuration on top of a down-spin configuration. As a consequence, the memory space to be used in saving the trial basis state reduces significantly. Secondly, the matrix elements of a Hamiltonianin are reconrded in a look-up table when making basis state set. Thus the repeated calculation of the matrix elements of the Hamiltonian are avoided during SD process. Thirdly, by applying symmetry operations to the basis state set the original basis state is transformed to a new basis state whose elements are the eigenvectors of the symmetry operations. The ground state wavefunction is constructed from the elements of symmetric - bonding state - basis state set. As a result, the total number of basis states involved in SD calculation is reduced upto 50 percentage by using symmetry operations.