• Bulletin of the Korean Chemical Society
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• v.31 no.2
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2343-2353
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• 2007

We report the application of time-dependent density functional theory (TDDFT) to the calculation of potential energy profile relevant to the excited state intramolecular proton transfer (ESIPT) processes in title molecules. The TDDFT single point energy calculations along the reaction path have been performed using the CIS optimized structure in the excited state. In addition to the Stokes shifts, the transition energies including absorption, fluorescence, and 0-0 transition are estimated from the TDDFT potential energy profiles along the proton transfer coordinate. The excited state TDDFT potential energy profile of SA and 3ASA resulted in very flat function of the OH distance in the range ROH = 1.0-1.6 A, in contrast to the relatively deep single minimum function in the ground state. Furthermore, we obtained very shallow double minima in the excited state potential energy profile of SA and 3ASA in contrast to the single minimum observed in the previous work. The change of potential energy profile along the reaction path induced by the substitution of electron donating groups (-NH2 and -OCH3) at different sites has been investigated. Substitution at para position with respect to the phenolic OH group showed strong suppression of excited state proton dislocation compared with unsubstitued SA, while substitution at ortho position hardly affected the shape of the ESIPT curve. The TDDFT results are discussed in comparison with those of CASPT2 method.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3425-3428
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• 2013

We solve the Klein-Gordon equation with the Morse empirical potential energy model. The bound state energy equation has been obtained in terms of the supersymmetric shape invariance approach. The relativistic vibrational transition frequencies for the $X^1{\sum}^+$ state of ScI molecule have been computed by using the Morse potential model. The calculated relativistic vibrational transition frequencies are in good agreement with the experimental RKR values.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.12-12
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• 2010

By using scanning tunneling microscopy/spectroscopy (STM/S), we can make images of various physical properties in nanometer-scale spatial resolutions. Here, I demonstrate imaging of two electron-correlated subjects; screening and superconductivity by STM/S. The electrostatic potential around a charge is described with the Coulomb potential. When the charge is located in a metal, the potential is modified because of the free electrons in the host. The potential modification, called screening, is one of the fundamental phenomena in the condensed matter physics. Using low-temperature STM we have developed a method to measure electrostatic potential in high spatial and energy resolutions, and observed the potential around external charges screened by two-dimensional surface electronic states. Characteristic potential decay and the Friedel oscillation were clearly observed around the charges [1]. Superconductivity of nano-size materials, whose dimensions are comparable with the coherence length, is quite different from their bulk. We investigated superconductivity of ultra-thin Pb islands by directly measuring the superconducting gaps using STM. The obtained tunneling spectra exhibit a variation of zero bias conductance (ZBC) with a magnetic field, and spatial mappings of ZBC revealed the vortex formation [2]. Size dependence of the vortex formation will be discussed at the presentation.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.496-501
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• 2007

Recently, as MEMS and NEMS devices have been widely used in the various engineering applications, the characteristics of nanoscale systems are investigated in the limelight. However, as opposed to a macroscale system, the identification of the state of nanoscale systems is extremely hard because they can include only the order of $10^{3}\sim10^{5}$ molecules, which requires highly expensive and accurate experimental apparatus for an investigation. This limitations make the study on nanoscale system use computer simulations. Therefore, it is strongly required to identify the state of nanoscale system simulated in computer simulation. In these molecular dynamics(MD) study, we suggest that the potential energy of individual molecule can be used as criterion for defining the state of clusters or nanoscale systems. In addition, we compared the phase state from the potential energy with one from the radial distribution function(RDF) for verification. The comparison showed that the intermolecular potential energy can be used as a criteria distinguishing the phase state of nanoscale systems (This study will be published soon in the KSME transaction of the section B).

• Bulletin of the Korean Mathematical Society
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• v.56 no.6
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• pp.1601-1615
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• 2019

We show the existence of ground state and orbital stability of standing waves of nonlinear $Schr{\ddot{o}}dinger$ equations with singular linear potential and essentially mass-subcritical power type nonlinearity. For this purpose we establish the existence of ground state in $H^1$. We do not assume symmetry or monotonicity. We also consider local and global well-posedness of Strichartz solutions of energy-subcritical equations. We improve the range of inhomogeneous coefficient in [5, 12] slightly in 3 dimensions.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2699-2703
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• 2014

We solve the Klein-Gordon equation with the modified Rosen-Morse potential energy model. The bound state energy equation has been obtained by using the supersymmetric shape invariance approach. The relativistic vibrational transition frequencies for the $6^1{\Pi}_u$ state of the $^7Li_2$ molecule have been computed by using the modified Rosen-Morse potential model. The calculated relativistic vibrational transition frequencies are in good agreement with the experimental RKR values.

• Journal of The Korean Astronomical Society
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• v.29 no.spc1
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• pp.73-74
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• 1996

This paper deals with steady-state gravitational potentials of nonaxisymmetric three dimensional systems which rotate with a constant angular velocity. For these systems a class of potentials with local integrals has been found.

• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1717-1722
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• 2005

The analytical transfer matrix method suggests a new quantization condition for calculating bound state eigenenergies exactly. In the quantization condition, the phase shifts of bound state wave functions scattered at classical turning points are explicitly introduced. We calculate the phase shifts of eigenfunctions of the Morse potential with various boundary conditions in order to understand the physical meaning of phase shifts. The Morse potential is known to adequately describe the interaction energy between two atoms and, therefore, it is frequently used to determine the vibrational energy levels of diatomic molecules. The variation of Morse potential eigenenergies influenced upon by changing boundary conditions is also investigated.

• Korean Journal of Environmental Biology
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• v.26 no.2
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• pp.115-120
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• 2008

Earlier we have described new water-soluble Ag- and Zn-derivatives of tetrachloride meso-tetra (4-N-oxiethylpyridyl) porphyrin (TOEtPyP) as potential anticancer drugs. In this work the effect of one of these metal porphyrins, TOEtPyP Ag, on the cell population kinetics was studied in vitro using morphological and biochemical techniques. The results suggested that TOEtPyP Ag action consisted in the simultaneous suppression of the cell growth and activation of the cell death. About 40% of the cells were shown to die via apoptotic pathway. So, the porphyrin studied may be attributed to inducers of both necrotic and apoptotic processes. The results obtained support our previous assertion that TOEtPyP Ag may be considered as a potential chemotherapeutic agent.