• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.993-996
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• 2012

We investigated fluorescence and fluorescence excitation of diphenylsilane (DPS) in a solution and molecular beams in combination with the aid of the DFT method. When the molecule was photoexcited at 250 nm in a cyclohexane solution, normal and excimer fluorescences were observed in the ranges of 260-320 and 330-450 nm, respectively. The fluorescence excitation spectrum indicates that the channel leading to the intramolecular excimer formation is not efficient in comparison with the normal fluorescence. Vibrationally resolved fluorescence excitation spectra were measured for the DPS molecules cooled in pulsed supersonic expansion of He in the range 262.2-271.7 nm, in which we can see several electronic excitation spectra exhibiting the electronic band origins. We found that the simulated absorption spectrum based on the time-dependent densityfunctional theory calculations accords well with the absorption spectrum.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.133-133
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• 2015

Recently, it has been shown that the ${\omega}B97X-D/aVTZ$ method is strongly recommended as the best practical density functional theory(DFT) for rigorous and extensive studies of saturated or unsaturated $C_4F_8$ species because of its high performance and reliability especially for van der Waals interactions. All the feasible isomerization and dissociation paths of $C_4F_8$ molecules were investigated at this theoretical level and rate constants of their chemical reactions were computed by using variational transition-state theory for a deep insight into $C_4F_8$ reaction mechanisms. Fates and roles of C4F8 molecules and their fragments in plasma phases could be clearly explained based on our computational results.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4195-4198
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• 2011

Intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions are omnipresent for numerous energetic and structural phenomena in nature, and the exact description of these nonbonding interactions plays an important role in the accurate prediction of the three-dimensional structures for numerous interesting molecular systems such as protein folding and polymer shaping. We have selected two prototype molecular systems for benchmarking calculations of intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions. Accurately describing conformational energy of such systems requires highly elaborate but very expensive ab initio methods such as coupled cluster singles, doubles, and (triples) (CCSD(T)). Our calculations reveal a double hybrid density functional incorporating dispersion correction (B2PLYP-D) that agrees excellently with the CCSD(T) results, indicating that B2PLYP-D can serve as a practical method of choice.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.189.2-189.2
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• 2014

The most stable adsorption structures and energies of four tautomerized forms (keto-1, enol-1, keto-2, and enol-2) of 3-methyl 5-pyrazolone (MP) adsorbed on Ge(100) surfaces have been investigated by Density Functional Theory (DFT) calculation method. Among its four tautomerized forms, we confirmed three tautomerized forms except keto-1 form show the stable adsorption structures when they adsorbed on the Ge(100)-$2{\times}1$ surface as we calculate the respective stable adsorption structures, activation barrier, transition state energy, and reaction pathways. Moreover, among three possible adsorption structures, we acquired that enol-2 form has most stable adsorption structure with O-H dissociated N-H dissociation bonding structure.

• Korean Journal of Crystallography
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• v.19 no.1
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• pp.1-6
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• 2008

The reaction of dilithio-o-carborane with dipenyl disulfide produces a phenyl thiolated o-carborane and it has been confirmed that there is conformational similarity between the structure of the compound elucidated by X-ray crystallography and that calculated by ab initio and density functional theory.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2491-2494
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• 2013

The effect of additives in an electrolyte solution on the conversion efficiency of a dye sensitized solar cell was investigated. A density functional theory (DFT) method was used to examine the physical and chemical properties of nitrogen-containing additives adsorbed on a $TiO_2$ surface. Our results show that additives which cause lower partial charges, higher Fermi level shifts, and greater adsorption energies tend to improve the performance of DSSCs. Steric effects that prevent energy losses due to electron recombination were also found to have a positive effect on the conversion efficiency. In this work, 3-amino-5-methylthio-1H-1,2,4-triazole (AMT) has been suggested as a better additive than the most popular additive, TBP, and verified with experiments.

• Journal of the Korean Vacuum Society
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• v.12 no.S1
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• pp.60-62
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• 2003

In this study we report the results of ab initio first-principles calculations to investigate the possibility of metamagnetic behavior in Fe$_3$Al alloy. We used the WIEN2k package of full-potential linearized-augmented- plane-wave method within the local-spin-density approximation to the density-functional theory. The exchange-correlation functional is the generalized-gradient approximation of Perdew-Burke-Ernzerhof. The theoretical lattice constant, which is about 0.5% smaller than the experimental one, is obtained by minimizing the total energy. If the volume decreases about 9 % from the equilibrium, the total magnetic moment decreases abruptly from 4.6 $\mu_{B}$/f.u. to 4.0 $\mu_{B}$/f.u. Since this change is considerably large (∼14%), it is possible to measure by a simple high-pressure experiment at about 180 kbar.

• Nuclear Engineering and Technology
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• v.53 no.2
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• Journal of Biomedical Engineering Research
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• v.26 no.4
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• pp.223-230
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• 2005

This paper presents a new approach to investigate spatial correlation between independent components of brain alpha activity in functional magnetic resonance imaging (fMRI) and electroencephalography (EEG). To avoid potential problems of simultaneous fMRI and EEG acquisitions in imaging pure alpha activity, data from each modality were acquired separately under a 'three conditions' setup where one of the conditions involved closing eyes and relaxing, thus making it conducive to generation of alpha activity. The other two conditions -- eyes open in a lighted room or engaged in a mental arithmetic task, were designed to attenuate alpha activity. Using a Mixture Density Independent Component Analysis (MD-ICA) that incorporates flexible non-linearity functions into the conventional ICA framework, we could identify the spatiotemporal components of fMRI activations and EEG activities associated with the alpha rhythm. Then, the sources of the individual EEG alpha activity component were localized by a Maximum Entropy (ME) method that is specially designed to find the most probable dipole distribution minimizing the localization error in sense of LMSE. The resulting active dipoles were spatially transformed to 3D MRls of the subject and compared to fMRI alpha activity maps. A good spatial correlation was found in the spatial distribution of alpha sources derived independently from fMRI and EEG, suggesting the proposed method can localize the cortical areas responsible for generating alpha activity successfully in either fMRI or EEG. Finally a functional connectivity analysis was applied to show that alpha activity sources of both modalities were also functionally connected to each other, implying that they are involved in performing a common function: 'the generation of alpha rhythms'.

• Carbon letters
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• v.28
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• pp.55-59
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• 2018

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of $O_2$ and $O_3$ onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially $O_3$ molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.