• Journal of the Korean Chemical Society
• /
• v.54 no.4
• /
• pp.363-373
• /
• 2010

Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
• /
• 2002.05a
• /
• pp.672-676
• /
• 2002

In this paper, a reliability-based design optimization method, which enables the determination of optimum design that incorporate confidence range for structures, is studied. Response surface method and Monte Carlo simulation are utilized to determine limit state function. The proposed method is applied to the I-type steel structure for reliability based optimal design.

• Journal of the Mineralogical Society of Korea
• /
• v.23 no.2
• /
• pp.161-170
• /
• 2010

Many microbes, including both bacteria and fungi, produce manganese (Mn) oxides by oxidizing soluble Mn(II) to form insoluble Mn(IV) oxide minerals, a kinetically much faster process than abiotic oxidation. These biogenic Mn oxides drive the Mn cycle, coupling it with diverse biogeochemical cycles and determining the bioavailability of environmental contaminants, mainly through strong adsorption and redox reactions. This mini review introduces recent findings based on quantum mechanical density functional theory that reveal the detailed mechanisms of toxic metal adsorption at Mn oxide surfaces and the remarkable role of Mn vacancies in the photochemistry of these minerals.

• Journal of Hydrogen and New Energy
• /
• v.34 no.2
• /
• pp.169-177
• /
• 2023

Phase stability diagrams were constructed for magnesium alanate (Mg(AlH₄)₂) nanoparticles to investigate the reversible hydrogen storage reaction by using density functional theory. Our findings indicate that bulk Mg(AlH₄)₂ shows favorable hydrogen release, but unfavorable hydrogen uptake (adsorption) reactions. However, for Mg(AlH₄)₂ nanoparticles, it was observed that hydrogen release and recharge can be achieved by controlling the particle size and temperature. Furthermore, by predicting the decomposition phase diagram of Mg(AlH₄)₂ nanoparticles with varying hydrogen partial pressure, it was discovered that reversible dehydrogenation reactions can occur even in relatively large nanoparticles by controlling the hydrogen partial pressure.

• Journal of the Korean Chemical Society
• /
• v.55 no.1
• /
• pp.7-13
• /
• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• Proceedings of the Korean Institute of Surface Engineering Conference
• /
• 2017.05a
• /
• pp.87.1-87.1
• /
• 2017

High functional catalyst to efficiently produce clean and earth-abundant renewable fuels plays a key role in securing energy sustainability and environmental protection of our society. Hydrogen has been considered as one of the most promising energy carrier as represented by focused research works on developing catalysts for the hydrogen evolution reaction (HER) from the water hydrolysis over the last several decades. So far, however, the major catalysts are expensive transition metals. Here using first principles density functional theory (DFT) calculations we screen various pyrites for HER by identifying fundamental descriptor governing the catalytic activity. We enable to capture a strong linearity between experimentally measured exchange current density in HER and calculated adsorption energy of hydrogen atom in the pyrites. The correlation implies that there is an underlying design principle tuning the catalytic activity of HER.

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.330-332
• /
• 2016

수소 발생 반응 촉매는 주로 백금(Pt)족 물질로 만들어져왔으나, 그 높은 가격과 희귀성으로 인해 이를 대체할 촉매의 개발이 요구되고 있다. 그중에서 주목받는 물질이 판상 $MoS_2$인데, 순물질로써의 $MoS_2$는 오직 모서리 부분만이 촉매로 기능하며 표면은 안정하여 촉매로써 기능을 하지 못한다는 한계가 있었다. 따라서 $MoS_2$의 표면도 촉매로 기능하여 보다 효율적인 촉매가 될 수 있도록, 자연계에 비교적 풍부한 원소들로 Mo원자를 치환해 보고 평면 스트레인을 줌으로써 표면이 촉매로 기능할 수 있는 조건을 밀도 범함수 이론에 근거해 계산해 보았다. 그 결과, Ge로 치환되고 -10% 스트레인이 걸린 $MoS_2$의 표면이 촉매로 기능할 수 있는 조건을 만족시켰다. 한편 Ge로 치환된 샘플에 수소를 흡착시켰을 때, 치환된 원자와 수소 원자가 반발력을 나타내는 듯한 현상이 관찰되었다.

• Journal of the Korean Chemical Society
• /
• v.34 no.4
• /
• pp.325-330
• /
• 1990

The solubilities of caffeine in supercritical ammonia were measured at various temperatures and pressures to represent the relationship between the solubility and the density of ammonia at desired temperature and pressure by means of a simple equation. Using the equation, the interaction virial coefficient between ammonia and caffeine has been determined to give the parameters of Lennard-Jones potential function for the system. Furthermore, there are comparisons and discussions of the interaction virial coefficients and Lennard-Jones potential functions determined by the same techniques from the solubility data of naphthalene in supercritical ammonia and of caffeine and naphthalene in supercritical carbon dioxide from existing data sources others.

• Journal of the Korean Chemical Society
• /
• v.59 no.5
• /
• pp.387-396
• /
• 2015

The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of HOOO-(H₂O)_n (n=1~5) clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The trans conformer of HOOO monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T) level of theory. For HOOO-(H₂O)_n clusters, the geometries are optimized at B3LYP/aug-cc-pVTZ and CAM-B3LYP/aug-cc-pVTZ levels of theory. The binding energy of HOOO-H₂O cluster is predicted to be 6.05 kcal/mol at the MP2//CAM-B3LYP/ aug-cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. The average binding energy per H₂O is increased according to adding a H₂O moiety in HOOO-(H₂O)_n clusters up to 7.2 kcal/mol for n=5.

• Journal of the Korean Chemical Society
• /
• v.61 no.1
• /
• pp.16-24
• /
• 2017

The adsorption of various atmospheric harmful gases ($CO_x$, $NO_x$, $SO_x$) on graphene-like boron nitride(BN) and aluminum nitride(AlN) sheets was theoretically investigated using density functional theory (DFT) and MP2 methods. The structures were fully optimized at the $B3LYP/6-31G^{**}$ and $CAM-B3LYP/6-31G^{**}$ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The MP2 single-point binding energies were computed at the $CAM-B3LYP/6-31G^{**}$ optimized geometries. Also the zero-point vibrational energy (ZPVE) and 50%-basis set superposition error (BSSE) corrections were included. The adsorptions of gases on the BN sheet were predicted to be a physisorption process and the adsorptions of gases on the AlN sheet were predicted to be a physisorption process for $CO_x$ and $NO_x$ but to be a chemisorption process for $SO_x$.