• Genomics & Informatics
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• 제11권2호
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• pp.83-92
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• 2013

Genetic studies on facial morphology targeting healthy populations are fundamental in understanding the specific genetic influences involved; yet, most studies to date, if not all, have been focused on congenital diseases accompanied by facial anomalies. To study the specific genetic cues determining facial morphology, we estimated familial correlations and heritabilities of 14 facial measurements and 3 latent factors inferred from a factor analysis in a subset of the Korean population. The study included a total of 229 individuals from 38 families. We evaluated a total of 14 facial measurements using 2D digital photographs. We performed factor analysis to infer common latent variables. The heritabilities of 13 facial measurements were statistically significant (p < 0.05) and ranged from 0.25 to 0.61. Of these, the heritability of intercanthal width in the orbital region was found to be the highest ($h^2$ = 0.61, SE = 0.14). Three factors (lower face portion, orbital region, and vertical length) were obtained through factor analysis, where the heritability values ranged from 0.45 to 0.55. The heritability values for each factor were higher than the mean heritability value of individual original measurements. We have confirmed the genetic influence on facial anthropometric traits and suggest a potential way to categorize and analyze the facial portions into different groups.

• 대한화학회지
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• 제53권3호
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• pp.266-271
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• 2009

고체 화합물 La7Os4C9 속에 있는 [Os4C9]21‑ 사슬의 전자구조와 화학결합을 extended Hückel 계산 결과에 의해서 논의하였다. 탄소 원자는 물론 (C2)2‑ 분자의 결합 특성은 비교적 큰 Os-C 상호작용을 나 타내었고 특히 (C2)2‑ 분자의 결합길이 증가는 Fermi level 바로 아래에 Os-C2(1 πg) 결합 밴드의 존재로 인 해서 반결합 1πg 오비탈에 부분적인 전자점유가 일어나기 때문인 것으로 해석된다.

• 대한화학회지
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• 제57권1호
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• pp.35-39
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• 2013

The chemical bonding and elastic properties of $Ti_2AC$ (A = Ga, Tl) have been investigated by means of extended H$\ddot{u}$ckel tight-binding band structure calculations. The bulk modulus of $Ti_2AC$ decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in $Ti_2GaC$ are stronger than Ti-Tl bonds in $Ti_2TlC$.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.191-195
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• 1993

Molecular orbital calculations at the extended Huckel level have been carried out for an electron deficient cluster, $Tl_3(FeL_3)_2{(FeL_4)_3}^{-3}$, where L=CO or $H^-$. The LUMO, $2a_2$", is destabilized by the secondary interaction of the LUMO with $1a_2$" on $(FeL_3)_2$ fragment. This is one of six skeletal bonding orbitals which are associated with $Tl-FeL_3$ bonds. Overlap population analysis has been applied to account for two kinds of Tl-Fe bonds. Replacement of the terminal $C_{3v}$, $FeL_4$, by the $C_{2v}$, $FeL_4$ units in cluster results in slight energy stabilization of the cluster.

• 자원리싸이클링
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• 제31권1호
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• pp.46-55
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• 2022

최근 희유금속 자원 회수에서 초경합금 스크랩 재활용의 중요성이 증가하고 있다. 그러나 IV, V족 전이금속 질화물로 코팅된 초경합금 스크랩에서 고순도 분말 회수에서 어려움을 겪고 있다. 제1원리 계산을 사용하여 IV 및 V족 전이금속 질화물(TiN, VN, ZrN, NbN, HfN 및 TaN)의 구조, 탄성 및 기계적 특성을 조사하였다. IV족 전이금속 질화물은 V족 전이금속 질화물보다 높은 공유결합 특성을 보였다. 따라서 IV족 전이금속 질화물은 V족 전이금속 질화물보다 취성 거동을 보였다. 대조적으로 V족 전이금속 질화물은 최외각전자 농도에 영향받는 금속결합의 특성 때문에 IV족 전이금속 질화물보다 전단응력에 대한 약한 저항성과 연성 거동을 보였다. Crystal orbital Hamilton population 분석 결과는 모든 전이금속 질화물의 전단 저항 경향성이 일치함을 보여주었다.

• 한국재료학회:학술대회논문집
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• 한국재료학회 2003년도 추계학술발표강연 및 논문개요집
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• pp.216-216
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• 2003

The layered nickel oxides (LiNiO$_2$) have been studied for possible use as cathode materials i3l 4V lithium batteries. Although LiCoO$_2$ has been known as the best candidate material for Li-ion batteries, which produces the best performance LiNiO$_2$ is generally accepted as an attractive cathode material, because of its various advantages such as lower cost higher discharge capacity and better reversibility. In this investigation, we calculated the electric state of LiNiO$_2$ using DV-X$\alpha$ molecular orbital method in order to obtain the information of chemical bonding among the Li, Ni and O. In LiNiO$_2$, alternate layers of Li and Ni occupy the octahedral sites of a cubic close packing of oxide ions, making up a rhombohedral structure with an R-3m space group, Li in 3a, Ni in 3b, and O in 6c sites. On the basis of this, we made the cluster model and studied ionization of each atoms and interaction between atoms according to Mullilcen population analysis.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.192.2-192.2
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• 2014

Among various dopant candidates, nitrogen (N) atoms are considered as the most effective dopants to improve the diverse properties of graphene. Unfortunately, recent experimental and theoretical studies have revealed that different N-doped graphene (NGR) conformations can result in both p- and n-type characters depending on the bonding nature of N atoms (substitutional, pyridinic, pyrrolic, and nitrilic). To overcome this obstacle in achieving reliable graphene doping, we have carried out density functional theory calculations and explored the feasibility of converting p-type NGRs into n-type by introducing additional dopant candidates atoms (B, C, O, F, Al, Si, P, S, and Cl). Evaluating the relative formation energies of various binary-doped NGRs and the change in their electronic structure, we conclude that B and P atoms are promising candidates to achieve robust n-type NGRs. The origin of such p- to n-type change is analyzed based on the crystal orbital Hamiltonian population analysis. Implications of our findings in the context of electronic and energy device applications will be also discussed.

• 대한두개안면성형외과학회지
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• 제17권1호
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• pp.9-13
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• 2016

Background: Position of the facial foramina is important for regional block and for various maxillofacial surgical procedures. In this study, we report on anthropometry and morphology of these foramina using three-dimensional computed tomography (3D-CT) data. Methods: A retrospective review was performed for all patients who have undergone 3D-CT scan of the facial skeleton for reasons other than fracture or deformity of the facial skeleton. Anthropometry of the supraorbital, infraorbital, and mental foramina (SOF, IOF, MF) were described in relation to facial midline, inferior orbital margin, and inferior mandibular margin (FM, IOM, IMM). This data was analyzed according to sex and age. Additionally, infraorbital and mental foramen were classified into 5 positions based on the anatomic relationships to the nearest perpendicular dentition. Results: The review identified 137 patients meeting study criteria. Supraorbital foramina was more often in the shape of a foramen (62%) than that of a notch (38%). The supraorbital, infraorbital, and mental foramina were located 33.7 mm, 37.1 mm, and 33.7 mm away from the midline. The mean vertical distance between IOF and IOM was 13.4 mm. The mean distance between MF and IMM was 21.0 mm. The IOF and MF most commonly coincided with upper and lower second premolar dentition, respectively. Between the sex, the distance between MF and IMM was significantly higher for males than for female. In a correlation analysis, SOF-FM, IOF-FM and MF-FM values were significantly increased with age, but IOF-IOM values were significantly decreased with age. Conclusion: In the current study, we have reported anthropometric data concerning facial foramina in the Korean population, using a large-scale data analysis of three-dimensional computed tomography of facial skeletons. The correlations made respect to patient sex and age will provide help to operating surgeons when considering nerve blocks and periosteal dissections around the facial foramina.

• 한국재료학회:학술대회논문집
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• 한국재료학회 1994년도 추계 학술발표 강연 및 논문 개요집
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• pp.1-1
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• 1994

;The electronic state calculations for various types of ceramic materials have beell performed by the use of $DV-X\;{\alpha}$ cluster method. The molecular orbital levels and wave functions for model clusters have been computed to study the electronic properties ami chemical bonding of the ceramics. For ${\beta}-sialon(Si_{6-z}Al_zO_zN_{8-z})$ which is a high temperature structural material based on ${\beta}-Si_3N_4$, we have made model cluster calculations to estimate the strength of chemical bonding between atoms by the Mulliken population analysis. It is found that the covalent bonding between Si and N atoms is very strong in pure ${\beta}-Si_3N_4$, but the covalency around solute atom is considerably weakened when Si atom is substituted by AI. This tendency is enhanced by an additional substitution of oxygen atom for N. The result calculated can well explain the experimental data of changes in mechanical properties such as the reductions of Young's modulus and Vickers hardness with increment of z-value in ${\beta}-sialon$. Various model clusters for transition metal oxides which show many interesting physical and chemical properties have also been calculated. High-valent perovskite-type iron oxides EMFe0_3E(M=Ca and Sr) possess very interesting magnetic and chemical properties. In these oxides, iron exists as $Fe^{4+}$ state, but the experimental measurement of Mossba~er effect suggests that disproportionation $2Fe^{4+}=Fe^{3+}+Fe^{5+}$ takes place for $CaFe0_3$ at low temperatures. The model cluster calculations for these compounds indicated the existence of considerably strong covalent bonding of Fe-O. The calculations of hyperfine interaction at iron neucleus show very good agreement with the experimental Mossbauer measurements. The result calculated also implies that the disproportionation reaction is strongly possible by assuming the quenching of breathing phonon mode at low temperatures.tures.

• Carbon letters
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• 제16권3호
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• pp.192-197
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• 2015

In the present work, we propose a molecule (C₁₄H₁₄) that can be used as a building block of hexagonal diamond-type crystals and nanocrystals, including wurtzite structures. This molecule and its combined blocks are similar to diamondoid molecules that are used as building blocks of cubic diamond crystals and nanocrystals. The hexagonal part of this molecule is included in the C₁₂ central part of this molecule. This part can be repeated to increase the ratio of hexagonal to cubic diamond and other structures. The calculated energy gap of these molecules (called hereafter wurtzoids) shows the expected trend of gaps that are less than that of cubic diamondoid structures. The calculated binding energy per atom shows that wurtzoids are tighter structures than diamondoids. Distribution of angles and bonds manifest the main differences between hexagonal and cubic diamond-type structures. Charge transfer, infrared, nuclear magnetic resonance and ultraviolet-visible spectra are investigated to identify the main spectroscopic differences between hexagonal and cubic structures at the molecular and nanoscale. Natural bond orbital population analysis shows that the bonding of the present wurtzoids and diamondoids differs from ideal sp³ bonding. The bonding for carbon valence orbitals is in the range (2s^0.982p^3.213p^0.02)-(2s^0.942p^3.313p^0.02) for wurtzoid and (2s^0.932p^3.293p^0.01)-(2s^0.992p^3.443p^0.01) for diamantane.