• Title/Summary/Keyword: Basis sets

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Development of the Surface Forest Fire Behavior Prediction Model Using GIS (GIS를 이용한 지표화 확산예측모델의 개발)

  • Lee, Byungdoo;Chung, Joosang;Lee, Myung-Bo
    • Journal of Korean Society of Forest Science
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    • v.94 no.6
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    • pp.481-487
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    • 2005
  • In this study, a GIS model to simulate the behavior of surface forest fires was developed on the basis of forest fire growth prediction algorithm. This model consists of three modules for data-handling, simulation and report writing. The data-handling module was designed to interpret such forest fire environment factors as terrain, fuel and weather and provide sets of data required in analyzing fire behavior. The simulation module simulates the fire and determines spread velocity, fire intensity and burnt area over time associated with terrain slope, wind, effective humidity and such fuel condition factors as fuel depth, fuel loading and moisture content for fire extinction. The module is equipped with the functions to infer the fuel condition factors from the information extracted from digital vegetation map sand the fuel moisture from the weather conditions including effective humidity, maximum temperature, precipitation and hourly irradiation. The report writer has the function to provide results of a series of analyses for fire prediction. A performance test of the model with the 2002 Chungyang forest fire showed the predictive accuracy of 61% in spread rate.

DFT Calculations for the Hydrogen Transfer Reaction in Bis(μ-oxo)dicopper-enzyme (DFT방법을 이용한 Bis(μ-oxo)dicopper-enzyme의 수소이동반응 연구)

  • Park, Ki-soo;Kim, Yong-Ho
    • Journal of the Korean Chemical Society
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    • v.53 no.5
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    • pp.499-504
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    • 2009
  • Metals have often played important roles to some enzymatic reactions that are essential to biological processes. Therefore many scientists have studied the reaction mechanisms of catalytic reactions in metaloenzymes for many years. Methane MonoOxygenase (MMO) is an enzyme that oxidize methane to methyl alcohol. Recently Tolman et al. studied a model reaction for MMO, which is a hydroxide transfer reaction in Bis-($\mu$-oxo)-dicopper complex, and suggested several possible mechanisms. Later a two-step mechanism, which is hydrogen transfer followed by hydroxide rebound, was proposed from theoretical studies. In this study we calculated the reactant, product, and the transition state structures, and energetics of the first hydrogen transfer reaction using various DFT methods including recently developed the MO6 family of DFT, namely, MO6, MO6L, and MO6-2X. We found that the M06/6-31G(d,p)/LANL2DZ method reproduce the experimental XRD structure of reactants very well. The TS structures, barrier heights, and reaction energies depend very much on the size of the basis sets.

Understanding Epistatic Interactions between Genes Targeted by Non-coding Regulatory Elements in Complex Diseases

  • Sung, Min Kyung;Bang, Hyoeun;Choi, Jung Kyoon
    • Genomics & Informatics
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    • v.12 no.4
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    • pp.181-186
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    • 2014
  • Genome-wide association studies have proven the highly polygenic architecture of complex diseases or traits; therefore, single-locus-based methods are usually unable to detect all involved loci, especially when individual loci exert small effects. Moreover, the majority of associated single-nucleotide polymorphisms resides in non-coding regions, making it difficult to understand their phenotypic contribution. In this work, we studied epistatic interactions associated with three common diseases using Korea Association Resource (KARE) data: type 2 diabetes mellitus (DM), hypertension (HT), and coronary artery disease (CAD). We showed that epistatic single-nucleotide polymorphisms (SNPs) were enriched in enhancers, as well as in DNase I footprints (the Encyclopedia of DNA Elements [ENCODE] Project Consortium 2012), which suggested that the disruption of the regulatory regions where transcription factors bind may be involved in the disease mechanism. Accordingly, to identify the genes affected by the SNPs, we employed whole-genome multiple-cell-type enhancer data which discovered using DNase I profiles and Cap Analysis Gene Expression (CAGE). Assigned genes were significantly enriched in known disease associated gene sets, which were explored based on the literature, suggesting that this approach is useful for detecting relevant affected genes. In our knowledge-based epistatic network, the three diseases share many associated genes and are also closely related with each other through many epistatic interactions. These findings elucidate the genetic basis of the close relationship between DM, HT, and CAD.

The Influence of Consumer Characteristics' on Store Patronage Intention (패션소매점 애고의도에 미치는 소비자 특성에 관한 연구)

  • Nam, Mi-Woo
    • Fashion & Textile Research Journal
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    • v.7 no.5
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    • pp.509-518
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    • 2005
  • In recent years retail competition has intensified, generally as a consequence of technologies, more sophisticated management practices and industry consolidation. An understanding of current customers' loyalty intentions and their determinants is an important basis for the identification of optimal retailer actions. The focus of this study is to examine the links between patronage intention and the effects of various antecedents of current customers' store loyalty intentions in fashion store. 340 female universities students living in Seoul were analyzed by utilizing multiple regressions to investigate the predictability of each of the 4 different sets of variables(consumer value, source of information, clothing benefits, importance of store attributes) on four patronage intentions of apparel shopping(discount store, speciality store, conventional market, Fashion shopping mall). Four factors were significant in predicting conventional market patronage intention. Brand had a negative coefficient, while price, social affiliation, store fashion service/promotion had positive coefficients. Fashion shopping mall were predicted by five factors:brand had a negative coefficient, while media, social affiliation, price, uniqueness had positive coefficients. For specialty store, four factors were significant: brand had a negative coefficient, while store fashion service/promotion, personal sources, uniqueness had positive coefficients. Four factors were significant in predicting discount store patronage intention :price, store fashion service/promotion, social affiliation, variety of price & product had positive coefficients. Despite the relatively low $r^2s$, all four variables appeared to have, to some degree, predictability of choosing among four different types of store for apparel shopping. Based on the results, patronage intention profiles for four retail stores were developed. Marketing implications are discussed.

Optimum design of lead-rubber bearing system with uncertainty parameters

  • Fan, Jian;Long, Xiaohong;Zhang, Yanping
    • Structural Engineering and Mechanics
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    • v.56 no.6
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    • pp.959-982
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    • 2015
  • In this study, a non-stationary random earthquake Clough-Penzien model is used to describe earthquake ground motion. Using stochastic direct integration in combination with an equivalent linear method, a solution is established to describe the non-stationary response of lead-rubber bearing (LRB) system to a stochastic earthquake. Two parameters are used to develop an optimization method for bearing design: the post-yielding stiffness and the normalized yield strength of the isolation bearing. Using the minimization of the maximum energy response level of the upper structure subjected to an earthquake as an objective function, and with the constraints that the bearing failure probability is no more than 5% and the second shape factor of the bearing is less than 5, a calculation method for the two optimal design parameters is presented. In this optimization process, the radial basis function (RBF) response surface was applied, instead of the implicit objective function and constraints, and a sequential quadratic programming (SQP) algorithm was used to solve the optimization problems. By considering the uncertainties of the structural parameters and seismic ground motion input parameters for the optimization of the bearing design, convex set models (such as the interval model and ellipsoidal model) are used to describe the uncertainty parameters. Subsequently, the optimal bearing design parameters were expanded at their median values into first-order Taylor series expansions, and then, the Lagrange multipliers method was used to determine the upper and lower boundaries of the parameters. Moreover, using a calculation example, the impacts of site soil parameters, such as input peak ground acceleration, bearing diameter and rubber shore hardness on the optimization parameters, are investigated.

Musculoskeletal Disorder Symptom Features and Control Strategies in Hospital Workers (병원근로자의 근골격계질환 증상 특성 및 관리방안)

  • Park, Jung-Keun;Kim, Day-Sung;Seo, Kyung-Beom
    • Journal of the Ergonomics Society of Korea
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    • v.27 no.3
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    • pp.81-92
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    • 2008
  • Musculoskeletal disorder (MSD) problems have been increasingly reported in hospital sector but the problems were not addressed with respect to holistic aspects of the target population in Korea. Often, it is required to understand how MSD symptoms are associated with factors such as personal, work environmental and psychosocial stressors. To examine features of association between sets of MSD symptoms and the factors, a questionnaire survey was conducted in a university hospital. A 140-item questionnaire was developed and used for collecting information including factors (e.g., job/occupation, task/activity, job stress) and MSD symptoms. A total of 1,091 workers (male 23.7% and female 76.3%) were finally determined for data analyses. Prevalence rate for the whole body was 72% and, among body parts, the highest was 48.7% for the shoulder, followed by 34.6%(the low back), 32.7%(the leg/foot), 27.9%(the neck), 26.7%(the wrist) and 12%(the elbow). The symptoms were significantly different by job/occupational variable in each of all body parts except the neck. The symptoms were very significantly different by task/activity variables in each of all body parts while those symptoms were significantly different by psychosocial variables, depending on body part and gender. In the logistic regression analyses performed for MSD symptoms by body part and each of 3 factors, odds ratio values varied, ranging from 0.7 to 3.3. The controls for reducing the symptoms were discussed on the basis of the findings. The results show that the MSD symptoms can remarkably vary by the factors and, in particular, can be highly differential for the task/activity factor. This study suggests that MSD symptom features be examined by using various factors and then a higher differential factor be primarily utilized for controling MSD symptoms in general industry including hospital settings.

Theoretical Study of the Structures and Binding Energies of Ca+-(CO)n and Ca+-(CO2)n (n=1,2) (Ca+-(CO)n과 Ca+-(CO2)n (n=1,2)의 구조와 결합에너지에 대한 이론 연구)

  • Park, Gil-Soon;Sung, Eun-Mo
    • Journal of the Korean Chemical Society
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    • v.53 no.3
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    • pp.272-278
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    • 2009
  • The optimized structures and vibrational frequencies for $Ca^+-(CO)_n$ and $Ca^+-(CO_2)_n$ (n=1,2) complexes were calculated with MP2 and B3LYP methods employing 6-311++G(2d,p) basis sets. Also the binding energies were investigated for all complexes to compare the stabilities. For $Ca^+-(CO)_n$ C-bonded complexes are more stable than O-bonded complexes. Two stable conformations, linear and $C_{2v}$ form, are possible for $Ca^+-(CO)_2$ complexes and the $C_{2v}$ form is more stable than the linear form. $Ca^+-(CO_2)_2$ also has two possible conformations and linear form has slightly lower energy than $C_{2v}$ form.

A Research on the Characteristics of Children's OPAC Displays in Public Libraries (공공도서관 어린이용 OPAC 디스플레이의 특성에 관한 연구)

  • Yoon, Cheong-Ok
    • Journal of the Korean Society for Library and Information Science
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    • v.41 no.3
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    • pp.25-53
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    • 2007
  • The purpose of this study is to analyze the characteristics of OPAC displays and search interfaces for children. The OPACS of Cheongju Miracle Library, Nowon Children's Library in Seoul. Los Angeles Public Library in the U.S.A. and HelMet Library System in Finland are examined on the basis of 'OPAC Display Guidelines(Draft)' published by IFLA and Nielsen's 'User Interface Design Heuristics'. Discussed are such topics as the features of basic and detailed search screens. the brief display of search results. the arrangement and full display of bibliographic records, and the displays for zero-results and large retrieval sets. The OPAC displays of Cheongju Miracle Library and Nowon Children' Library are not particularly designed to serve children which are their primary users. The OPAC displays for children of LAPL and HelMet Library System are rather simplified and customized to represent specifically the needs and information seeking behavior of children.

Development of the vulnerable period assessment method for the weekly groundwater resources management in Yeongsan river basin considering the critical infiltration concept and the correlation between hydrological data sets (한계침투량 개념과 수문자료 간 상관관계를 고려한 영산강 유역의 주 단위 지하수자원 관리 취약 시기 평가 방법 개발)

  • Lee, Jae-Beom;Kim, Il-Hwan;Yang, Jeong-Seok
    • Journal of Korea Water Resources Association
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    • v.52 no.3
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    • pp.195-206
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    • 2019
  • In this study, the vulnerable period assessment method for weekly groundwater resources management was developed considering correlation between data of groundwater level, river level, precipitation applying critical infiltration concept. The vulnerable periods of 3 case study were assessed using data of groundwater, precipitation, river level, and results were compared. The weights for between observation stations were calculated using correlation of groundwater, precipitation, river level data, and weights that could be considered recently trend of data for each observation station. The vulnerable period was assessed using final calculated weights and multi criteria decision method, compared result for each case study. The developed method can be a quantitative basis for the establishment of efficient groundwater resources management and the decision of specific countermeasure applyment.

A Comparison of the Density Functional Theory Based Methodologies for the Triplet Excited State of 𝛑-Conjugated Molecules: Time-Dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff Approximation (TDA-DFT), and Spin-Unrestricted DFT (UDFT) (𝛑-공액계 분자의 삼중항 여기 상태에 대한 Density Functional Theory (DFT)에 기반한 계산 방법들의 비교: 시간-의존 DFT (TD-DFT), Tamm-Dancoff 근사법을 적용한 DFT (TDA-DFT), 스핀-비제한 DFT (UDFT))

  • Ahn, Chang Hwan;Kim, Dongwook
    • Journal of the Korean Chemical Society
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    • v.63 no.2
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    • pp.73-77
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    • 2019
  • We compared methodologies based on the density functional theory (DFT), e.g., time-dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff approximation (TDA-DFT), and spin-unrestricted DFT (UDFT), that are usually employed to optimize the geometries of ${\pi}$-conjugated molecules in their lowest lying triplet excited ($T_1$) state. As a model system for ${\pi}$-conjugated molecules, we employed 1,2,3,4,5-pentacyano-6-phenyl-benzene. In conjunction with 6-31G(d) basis sets, we made use of gap-tuned range-separated ${\omega}B97X$ functional which is often employed recently in the calculations of molecular excited states. Near the equilibrium geometries, we found that the important difference between the geometries derived at UDFT level and those at TD-DFT or TDA-DFT methods: more stable ground-state energies but higher triplet excitation energies for UDFT derived geometries. In the studies, we discuss such differences in more detail.