• 대한화학회지
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• 제57권6호
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• pp.697-702
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• 2013

The addition reaction of cyclopropane with $MgH_2$ has been investigated using the B3LYP density functional method employing several split-valence basis sets. Both along the and perpendicular to the cyclopropane ring approach has been reported. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

• 대한전자공학회논문지
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• 제24권5호
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• pp.823-832
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• 1987

This pper presents a method for constructing multiple-valued logic sequential machines based on Galois field. First, we assign all elements in GF(2**m) to bit codes using mathematical properties of GF(2**m). Then, we realized the sequencial machine circuits with and withoutm feed-back. 1) Sequential machines with feed-back are constructed by using only MUX from state-transition diagram expressing the information of sequential machines. 2) Sequential machines without feed-back are constructed by following steps. First, we assigned states in state-transition disgram to state bit codes, then obtained state function and predecessor table explaining the relationship between present states and previous states. Next, we obtained next-state function from state function and predecessor table. Finally we realized the circuit using MUX and decoder.

• Bulletin of the Korean Chemical Society
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• 제20권12호
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• pp.1493-1500
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• 1999

The electronic transitions from the ground state to low-lying excited states of CF₃OH have been investigated using high level ab initio quantum mechanical techniques. Also the possible photodissociation procedures of CF₃OH have been considered. The highest level employed in this study is TZP CCSD(T) level of theory. The possible four low-lying excited states can result by the excitation of the lone pair electron (n) in oxygen to σ$^*$ molecular orbital in C-O or O-H bond. The vertical transition (n → σ$^*$) energy is predicted to be 220.5 kcal/mol (130 nm) at TZ2P CISD level to theory. The bond dissociation energies of CF₃OH to CF₃O +H and CF₃+OH have been predicted to be 119.5 kcal/mol and 114.1 kcal/mol, respectively, at TZP CCSD level of theory. In addition, the transition state for the unimolecular decomposition of CF₃OH into CF₂O + HF has been examined. The activation energy and energy separation for this decomposition have been computed to be 43.6kcal/mol and 5.0 kcal/mol including zero-point vibrational energy corrections at TZP CCSD(T) level of theory.ed phenols were also estimated.

• Journal of Magnetics
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• 제16권2호
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• pp.192-195
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• 2011

The phase transition of vortex matter from solid to liquid was studied in iron-based superconductors. Based on the traditional vortex glass theory, we have examined the magnetoresistivity data of iron-based superconductors using our extended thermal activation model: $\rho(B,T)=\rho((T-T_g(B))/(T_c(0)-T_g(B)))^{v(z-1)}$. We predict that the magnetic field-dependent area S + $S_0$ which integrates $\rho$ with T is proportional to $B^{\beta}$, where ${\beta}$ is the vortex glass transition exponent. From our calculation, the vortex glass transition exponent is 0.33, close to the exponent of area $S_0$ + S is 0.31 in $SmO_{0.9}F_{0.1}FeAs$; the exponent of area S is 0.63, which is close to the irreversibility line exponent 2/3. Both of the results show the validity of our model. In addition, our model is shown to be effective in describing irreversibility behavior in layered superconductors.

• 대한화학회지
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• 제65권3호
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• pp.185-196
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• 2021

For studying the reaction mechanism of the reactions related to NO in the ozone denitration reactions, the harmonic and anharmonic rate constants were calculated by the transition state (TS) theory and Yao and Lin (YL) method. According to above calculations, the reactions of NO with O₃ and NO₃ play an essential role, and the kinetic parameters considering anharmonic effect were fitted. Furthermore, the rate constants were up as temperature increasing, and the tendencies of high temperature were more gradual than the low temperature. The research will provide theoretical basis for the ozone denitration reactions.

• Bulletin of the Korean Chemical Society
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• 제17권2호
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• pp.192-198
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• 1996

We present a theoretical formulation of diffusion process on solid surface based on multidimensional transition state theory (TST). Surface diffusion of single adatom results from hopping processes on corrugated potential surface and is affected by surface vibrations of surface atoms. The rate of rare events such as hopping between lattice sites can be calculated by transition state theory. In order to include the interactions of the adatom with surface vibrations, it is assumed that the coordinates of adatom are coupled to the bath of harmonic oscillators whose frequencies are those of surface phonon modes. When nearest neighbor surface atoms are considered, we can construct Hamiltonians which contain terms for interactions of adatom with surface vibrations for the well minimum and the saddle point configurations, respectively. The escape rate constants, thus the surface diffusion parameters, are obtained by normal mode analysis of the force constant matrix based on the Hamiltonian. The analysis is applied to the diffusion coefficients of W, Ir, Pt and Ta atoms on the bcc(110) plane of W in the zero-coverage limit. The results of the calculations are encouraging considering the limitations of the model considered in the study.

• 대한화학회지
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• 제65권6호
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• pp.419-432
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• 2021

According to the transition state (TS) theory, Gaussian software and Yao and Lin (YL) method, the thermodynamics and kinetic data respectively were calculated, and anharmonic effect was considered for related reactions of NO₃. The methods of calculating and fitting kinetic and thermodynamics parameters were provided by least square method and related equations in this paper. Notably, the fitted E of Arrhenius equation was close to the calculated barrier of related reaction by QCISD(T) method. Therefore, the kinetic fitting result can well express the physical meaning of E in Arrhenius equation. Besides, the conversion process and the reaction mechanism of NO₃ were researched. For NO₃, it seemed that its instability results from its easy reaction with other substances rather than the decompose reaction of itself.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 2000년도 제15차 학술회의논문집
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• pp.364-364
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• 2000

Timed Petri Net(TPN) is one of methods to model and to analyze Discrete Event Dynamic Systems(DEDSs) with real time values. It has two time values, earliest firing time ($\alpha$$_{i}$) and latest firing time ($\beta$$_{I}$) for the each transition. A transition of TPN is fired at arbitrary time of time interval ($\alpha$$_{I}$, $\beta$$_{i}$). Uncertainty of firing time gives difficulty to analyze and estimate a modeled system. In this paper, we proposed the Fuzzy Transition Timed Petri Net(FTTPN) with fuzzy theory to determine the optimal transition time (${\gamma}$$_{i}$). The transition firing time (${\gamma}$$_{i}$) of FTTPN is determined from fuzzy controller which is modeled with information of state transition. Each of the traffic signal controllers are modeled using the proposed method and timed petri net. And its Performance is evaluated by simulation of traffic signal controller. controller.

• 전기화학회지
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• 제5권2호
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• pp.86-92
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• 2002

속도론적 관점에서 키네틱 몬테 카를로 방법의 전기화학적 리튬 인터칼레이션에로의 응용에 대하여 다루었다. 우선 키네틱 몬테 카를로 방법과 전이상태이론의 기본 개념을 소개하였고, 확산거동을 평가하기 위한 시뮬레이션 과정을 설명하였다. 마지막으로 인터칼레이션 화합물중 $LiMn_2O_4$전극에 대해 전류 추이곡선과 선형 포텐셜 전류곡선을 해석하기 위해서 전이상태이론에 근거한 키네틱 몬테 카를로 방법을 셀-저항 제어조건하에서 사용하였다. 이로부터 키네틱 몬테 카를로 방법이 전기화학분야에서 리튬 인터칼레이션의 속도론적 연구에 매우 유용함을 알 수 있었다.

• 한국정보시스템학회지:정보시스템연구
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• 제28권4호
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• pp.359-375
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• 2019

Purpose The purpose of this study is to investigate the nature of temporal non-use, namely, the type of temporal non-use and the dynamic relationships between temporary non-use and use by expanding the model of dynamic state transition of non-use which is proposed by the previous study. Design/methodology/approach This study adopted grounded theory methodology as a research methodology. Fifteen university students were interviewed for open coding and for selected coding which leads the research model ten students were interviewed. Findings Based on the coding, the types of use were divided into interactive use and one-way use, and the types of temporal use were classified into temporal non-use in which use is intended and temporal non-use in which use is not intended. The dynamic transition model is presented for each type of use and temporalnon-use, and an integrated model that combines them is presented. This study found the following four things: First, all non-use can be temporal Second, there are different types of temporal non-use. Third, the pattern of use is not just one, but new patterns will continue to emerge. Fourth, we found a change in the function of SNS.