• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.997-1008
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• 2012

This work provides an alternative derivation of third order response functions in four wave mixing spectroscopy of multichromophoric macromolecular systems considering only single exciton states. For the case of harmonic oscillator bath linearly and diagonally coupled to exciton states, closed form expressions showing all the explicit time dependences are derived. These expressions can provide more solid physical basis for understanding 2-dimensional electronic spectroscopy signals. For more general cases of system-bath coupling, the quantum master equation (QME) approach is employed for the derivation of multistep time evolution equations for Green function-like operators. Solution of these equations is feasible at the level of 2nd order non-Markovian QME, and the new approach can account for inter-exciton coupling, dephasing, relaxation, and non-Markovian effects in a consistent manner.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2738-2742
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• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Bulletin of the Korean Chemical Society
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• v.34 no.7
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• pp.2171-2175
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• 2013

The electronic structure and elastic properties of the 4d transition metal carbides MC (M = Y, Zr, Nb, Rh) were studied by means of extended H$\ddot{u}$ckel tight-binding band electronic structure calculations. As the valence electron population of M increases, the bulk modulus of the MC compounds in the rocksalt structure does not increase monotonically. The dominant covalent bonding in these compounds is found to be M-C bonding, which mainly arises from the interaction between M 4d and C 2p orbitals. The bonding characteristics between M and C atoms affecting the variation of the bulk modulus can be understood on the basis of their electronic structure. The increasing bulk modulus from YC to NbC is associated with stronger interactions between M 4d and C 2p orbitals and the successive filling of M 4d-C 2p bonding states. The decreased bulk modulus for RhC is related to the partial occupation of Rh-C antibonding states.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1111-1118
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• 2003

We present one-color nonlinear wavepacket interferometry (WPI) signal calculations for a system of two electronic levels and one vibrational degree of freedom. We consider two cases, a displaced harmonic oscillator system, which can be treated analytically, and a model photodissociative system, whose WPI signal must be calculated by numerical wavepacket propagation. We show how signals obtained with different combinations of intrapulse-pair phase shifts can be combined to isolate the complex-valued overlap between a given onepulse target wavepacket and a variable three-pulse reference wavepacket. We demonstrate that with a range of inter- and intrapulse-pair delays the complex overlaps and variable reference states can be used to reconstruct the target wavepacket. We compare our results with previous methods for vibronic state reconstruction based on linear WPI and discuss further generalizations of our method.

• Mycobiology
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• v.38 no.4
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• pp.339-342
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• 2010

Basal stem rot symptoms were found on blueberry seedlings imported from the United States of America in 2008. The fungus obtained from the diseased seedlings was identified as Calonectria colhounii based on morphological and molecular characteristics. The consignments of the blueberry seedlings infected with C. colhounii were destroyed to prevent introduction of the fungus to Korea.

• Journal of the Korean Chemical Society
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• v.16 no.1
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• pp.33-39
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• 1972

The stabilization energies by interconjugations at the transition states in various Diels-Alder reactions were calculated. It has been found that the stabilization energies are inversely proportional to resonance energies of isolated molecules of polyene and heterocyclic system before reactions. It has been noted that the resonance energies of dienes are smaller than those of dienophiles in two different molecules. Therefore, the possibility of charge-transfer from dienes to dienophiles is hinted.

• Textile Coloration and Finishing
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• v.7 no.2
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• pp.55-62
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• 1995

Plasma polymerization of Perfiuoropropene(PFP) and n-Hexane was carried out in a tubular type reactor by means of 13.56MHz radio frequency generator at the fixed RF discharge power of 25W and at the pressures of 100mTorr, 140mTorr and 200mTorr. The thin films were deposited on PAN fabrics in order to improve the dimemsional stability of woven states in hot water laundry. IR spectroscopy was used for the analysis of the structures of the thin films deposited and SEM for examination of surfaces of the fabrics. the PAN fabrics, which were coated by thin films at several experimental conditions, were immersed in boiling water for 2 hours and then the dimension stability of woven states were evaluated. In spite of very thin films, the results of surface modification were satisfactory. In general the performace of thin films by PFP was superior to that of n-Hexane.

• Analytical Science and Technology
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• v.8 no.4
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• pp.631-636
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• 1995

Electrochemical properties of self-dopable poly(aniline N-butylsulfonate)s in various acidic medium were investigated by spectroelectrochemical techniques. Cyclic voltammetric study showed more than two reversible process of one electron transfer, the potential and peak intensity of which were dependent on the acid concentration and dopant ion. Spectroscopic study at different oxidation level indicated that the electrochromic switching of the poly(aniline N-alkylsulfonate)s film involves structural changes from benzenoid ring to quinoid ring. Spectrocyclic voltammetry together with impedance spectra of the PANBUS film in 0.1 M $LiClO_4$ solution of acetonitrile containing 0.46 M of perchloric acid showed two types of highly conductive states at the intermediate oxidation levels, which can be related to the metallic polaron states doped by two different process.

• Journal of the Korean Chemical Society
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• v.6 no.1
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• pp.36-46
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• 1962

The author assumes that pure liquid metal is composed of molecular oscillators whose energy states are classified into two subgroups, i.e., A and B states, each being accesible to either one of the two sorts of lattice sites. The partition function involves constants characteristic of substance, which are obtainable from the Debye characteristic temperature assigned to its solid state. Calculation has been made for the various thermodynamic properties such as the vapor pressure, the entropy, and the heat capacity of liquid metals of GroupⅠelements over the temperature range from the melting points to the boiling points. The theoretical values thus obtained are in good accordances with those observed, within experimental error, although a slight derivation is observed in the atomic heat capacity.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3641-3643
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• 2011

Multiconfigurational wavefunctions were adopted to study structural isomers, their isomerization reactions and excited states of $HN_3$. In addition to the known linear isomer, two new structural isomers were found. The three isomers can be classified as sp, $sp^2$ and $sp^3$ hybridized species, respectively. The sp3 hybridized species turned out to be the second most stable. Large reaction barriers among these species prevent thermal isomerizations. A low-lying $^3A'$ exists with a relative energy of 13.5 kcal/mol. Dramatic re-hybridization and bond elongation was found in the first excited $^1A"$.