• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.442-445
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• 2014

In this work, we studied the interactions of the complexes of a DNA base inserted between graphene layers through density functional theory (DFT) calculations. We find that there exists the negligible energy barrier as well as robust and distinguishable electronic fingerprints during the translocation of the DNA bases. Our result shows that the bilayer graphene can be a possible candidate for the future-generation of DNA sequencing device platform.

• Bulletin of the Korean Chemical Society
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• v.11 no.1
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• pp.34-41
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• 1990

The second order ab initio effective valence shell Hamiltonian is calculated for the valence state potential energy curves of NH and $NH^+$. From the potential energy curves various spectroscopic constants of valence states are determined. The results are in good agreement with experiments and configuration interaction calculations. They show the composite picture of potential energy curves and also indicate that the second order effective Hamiltonian theory is adequate for describing various valence states of a molecule and its ions simultaneously.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.476-480
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• 1993

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

• Bulletin of the Korean Chemical Society
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• v.11 no.6
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• pp.511-515
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• 1990

Ab initio calculations with MP3 and CISD method were performed for the FCO and $FCO^+$. The equilibrium geometry of FCO shows the reasonable agreement with experimental values. $FCO^+$ has a linear geometry with $R_{CF}=1.213\;and\;R_{CO}=1.118{\AA}$. The quadratic force constants of $FCO^+$ are 23.21 md ${\AA}^{-1}$ for CO stretch and 12.38 md ${\AA}^{-1}$ for CF stretch. The cubic force constants and the other molecular constants are also calculated.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.211-213
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• 1991

The ground state of the oxygen molecule is calculated by various methods of coupled cluster approaches and many body perturbation theory using a double zeta plus polarization basis set and the UHF reference state. All the methods employed are capable of describing the oxygen molecule near the equilibrium bond length and the separated atom, but do not correctly depict the breaking of the multiple bond. For this basis set, including more correlations does not necessarily improve the agreement with experiment for molecular properties such as bond lengths and dissociation energies.

• Bulletin of the Korean Chemical Society
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• v.8 no.3
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• pp.174-179
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• 1987

The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in $CH_3F$ and $CF_4$ are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.723-727
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• 2003

Recently the ab initio effective valence shell Hamiltonian method $H^v$ has been extended to treat spin-orbit coupling in atoms or molecules. The quasidegenerate many-body perturbation theory based $H^v$ method has an advantage of determining the spin-orbit coupling energies of all valence states for both the neutral species and its ions with a similar accuracy from a single computation of the effective spin-orbit coupling operator. The new spin-orbit $H^v$ method is applied to calculating the fine structure splittings of the valence states of SiH, $SiH^+$, and $SiH^{2+}$ not only to assess the accuracy of the method but also to investigate the spin-orbit interaction of highly excited states of SiH species. The computed spin-orbit splittings for ground states are in good agreement with experiment and the few available ab initio computations. The ordering of fine structure levels of the bound and quasi-bound spin-orbit coupled valence states of SiH and its ions, for which neither experiment nor theory is available, is predicted.

• Journal of Surface Science and Engineering
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• v.39 no.2
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• pp.76-81
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• 2006

Molecular dynamics simulations were carried out to investigate physical sputtering of Fe(100) substrate due to energetic ion bombardments. Repulsive interatomic potentials at short internuclear distances were determined with ab initio calculations using the density functional theory. Bohr potentials were fitted to the ab initio results on diatomic pairs (Ar-Fe, Fe-Fe) and used as repulsive screened Coulombic potentials in sputtering simulations. The fitted-Bohr potentials improve the accuracy of the sputtering yields predicted by molecular dynamics for sputtering of Fe(100), whereas Moliere and ZBL potentials were found to be too repulsive and gave relatively high sputtering yields. In spite of assumptions and limitations in this simulation work, the sputtering yields predicted by the molecular dynamics method were in fairly good accordance with the obtainable experimental data in absolute values as well as in manner of the variation according to the Incident energy. Threshold energy for sputtering of Fe(100) substrate was found to be about 40 eV. Additionally, distributions of kinetic energies of sputtered atoms and their original depths could be obtained.

• Journal of the Korean Chemical Society
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• v.50 no.1
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• pp.7-13
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• 2006

infrared(IR) absorption spectra were calculated for the ethyl ester of p-tert-butylcalix[4]arene (1) in the cone conformer and its alkali-metal-ion complex. The vibrational spectra were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O and C=O stretching motions of the complexes show that the structure of 1+K+ complex is almost of C4v symmetry compared to 1+Na+ (C2v) analogue. The theoretical results for the host molecule 1 and complex (1+Na+) were compared with the experimental results, and the calculated vibrational frequencies agree well with the features of the experimental spectra.

• Bulletin of the Korean Chemical Society
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• v.24 no.1
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• pp.55-59
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• 2003

This work is focused on analyzing ion-pair interactions and showing the effect of solvent induced inter-atomic attractions in various dielectric environments. To estimate the stability of ion-pairs, SCI-PCM ab initio MO calculations were carried out. We show that the solvent-induced attraction or ‘cavitation' energy of the ion-pair interactions in solution that arises mainly from the stabilization of the water molecules by the generation of an electrostatic field. In fact, even the strong electrostatic interaction characteristic of ion-pair interactions in the gas phase cannot overcome the destabilization or reorganization of the water molecules around solute cavities that arise from cancellation of the electrostatic field. The solvent environment, possibly supplemented by some specific solvent molecules, may help place the solute molecule in a cavity whose surroundings are characterized by an infinite polarizable dielectric medium. This behavior suggests that hydrophobic residues at a protein surface could easily contact the side chains of other nearby residues through the solvent environment, instead of by direct intra-molecular interactions.