• Bulletin of the Korean Chemical Society
• /
• v.28 no.8
• /
• pp.1358-1362
• /
• 2007

The structures, energetics and transfer integrals of the acene tetramers up to pentacene are investigated with the ab initio molecular orbital method at the level of second-order Møller-Plesset perturbation theory (MP2). Calculated geometries for the herringbone-style structures found in the crystal structure were characterized as local minima, however the geometrical discrepancy between crystal and MP2 theoretical structure is reasonably small. The binding energy of pentacene tetramer was calculated up to 40 kcal/mol (MP2/6-31G(d)) and about 90 kcal/mol (MP2/aug-cc-pVDZ), and the latter seems to be too much overestimated. The tendency of the hole transfer integrals computed with ab initio MP2/3-21G(d) geometry is well agreement with those estimated with crystal structure with some discrepancy, and the gradual increment of the transfer integrals at the crystal geometry is attributed to mainly packing structure rather than the intrinsic property of acene such as a size of acene.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.4
• /
• pp.1043-1046
• /
• 2013

Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties.

• Proceedings of the Korean Biophysical Society Conference
• /
• 2003.06a
• /
• pp.73-73
• /
• 2003

We report here the results on N-acetyl-N'-methylamide of alanine (Ac-Ala-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-3l+G(d) basis set to investigate the conformational preference of alanine depending on the backbone torsion angles $\square$ and$\square$ in the gas phase, chloroform, and water. There are seven local minima (LM) in the gas phase and two additional LM are found in chloroform and water. These two additional LM A (an $\square$-helical structure) and F (a polyproline structure) are stabilized only in solutions. In the gas phase, the lowest LM is the conformation C with a C$\sub$7/ intramolecular hydrogen bond and the relative conformational energies range from 0.3 to 6.0 ㎉/mol. In chloroform, the lowest LM is the conformation E (an extended structure) and the relative conformational energies range from 0.7 to 4.9 ㎉/mol. In particular, we identified 14 possible transition states connecting between seven LM in the gas phase. The search for transition states probable in chloroform and water is now in progress.

• Journal of the Korean Institute of Intelligent Systems
• /
• v.10 no.3
• /
• pp.270-279
• /
• 2000

This paper describes the on-chip learning algorithm of neural networks using the stochastic pulse arithmetic. Stochastic pulse arithmetic is the computation using the numbers represented by the probability of 1' and 0's occurrences in a random pulse stream. This stochastic arithmetic has the merits when applied to neural network ; reduction of the area of the implemented hardware and getting a global solution escaping from local minima by virtue of the stochastic characteristics. And in this study, the on-chip learning algorithm is derived from the backpropagation algorithm for effective hardware implementation. We simulate the nonlinear separation problem of the some character patterns to verify the proposed learning algorithm. We also had good results after applying this algorithm to recognize printed and handwritten numbers.

• The KIPS Transactions:PartB
• /
• v.10B no.5
• /
• pp.527-534
• /
• 2003

An active contour model called snake is powerful tool for object contour extraction. But, conventional snakes require exhaustive computing time, sometimes can´t extract complex shape contours due to the properties of energy function, and are also heavily dependent on the position and the shape of an initial snake. To solving these problems, we propose in this paper an improved snake called "shaking snake", based on a greedy algorithm. A shaking snake consist of two steps. According to their appropriateness, we in the first step move each points directly to locations where contours are likely to be located. In the second step, we then align some snake points with a tolerable bound in order to prevent local minima. These processes shake the proposed snake. In the experimental results, we show the process of shaking the proposed shake and comparable performance with a greedy snake. The proposed snake can extract complex shape contours very accurately and run fast, approximately by the factor of five times, than a greedy snake.

• The Transactions of the Korean Institute of Electrical Engineers A
• /
• v.51 no.3
• /
• pp.153-161
• /
• 2002

In this paper, we propose a Probabilistic Tabu Search(PTS) method for hydro-thermal scheduling. Hydro scheduling has many constraints and very difficult to solve the optical schedule because it has many local minima. To solve the problem effectively, the proposed method uses two procedures, one is Tabu search procedure that plays a role in local search, and the other is Restarting procedure that enables to diversify its search region. To adjust Parameters such as a reducing rate and initial searching region, search strategy is selected according to its probability after restarting procedure. Dynamic decoding method was also used to restrict a search region and to handle water balance constraints. In order to show the usefulness of the proposed method, the PTS is applied on two cases which have independent or dependent hydro plants and compared to those of other method. The simulation results show it is very efficient and useful algorithm to solve the hydro-thermal scheduling problem.

• Journal of the Society of Naval Architects of Korea
• /
• v.45 no.6
• /
• pp.590-600
• /
• 2008

This paper concerns the development of a designer friendly hull form parameterization and its coupling with advanced global optimization algorithms. As optimization algorithms, we choose the Partial Swarm Optimization(PSO) recently introduced to solve global optimization problems. Most general-purpose optimization softwares used in industrial applications use gradient-based algorithms, mainly due to their convergence properties and computational efficiency when a relatively few number of variables are considered. However, local optimizers have difficulties with local minima and non-connected feasible regions. Because of the increase of computer power and of the development of efficient Global Optimization (GO) methods, in recent years nongradient-based algorithms have attracted much attention. Furthermore, GO methods provide several advantages over local approaches. In the paper, the derivative-based SQP and the GO approach PSO are compared with their relative performances in solving some typical ship design optimization problem focusing on their effectiveness and efficiency.

• 제어로봇시스템학회:학술대회논문집
• /
• 1998.10a
• /
• pp.30-34
• /
• 1998

Path Planning is one of the important fields in robot technologies. Local path planning may be done in on-line modes while recognizing an environment of robot by itself. In dynamic environments to obtain fluent information for environments vision system as a sensing equipment is a one of the most necessary devices for safe and effective guidance of robots. If there is a predictor that tells what future sensing outputs will be, robot can respond to anticipated environmental changes in advance. The tracking of obstacles has a deep relationship to the prediction for safe navigation. We tried to deal with active contours, that is snakes, to find out the possibilities of stable tracking of objects in image plane. Snakes are defined based on energy functions, and can be deformed to a certain contour form which would converge to the minimum energy states by the forces produced from energy differences. By using point algorithm we could have more speedy convergence time because the Brent's method gives the solution to find the local minima fast. The snake algorithm may be applied to sequential image frames to track objects in the images by these characteristics of speedy convergence and robust edge detection ability.

• Journal of Institute of Control, Robotics and Systems
• /
• v.17 no.5
• /
• pp.471-478
• /
• 2011

This UGV (Unmanned Ground Vehicle) is not only widely used in various practical applications but is also currently being researched in many disciplines. In particular, obstacle avoidance is considered one of the most important technologies in the navigation of an unmanned vehicle. In this paper, we introduce a simple algorithm for path planning in order to reach a destination while avoiding a polygonal-shaped static obstacle. To effectively avoid such an obstacle, a path planned near the obstacle is much shorter than a path planned far from the obstacle, on the condition that both paths guarantee that the robot will not collide with the obstacle. So, to generate a path near the obstacle, we have developed an algorithm that combines an edge detection method and a limit-cycle navigation method. The edge detection method, based on Hough Transform and IR sensors, finds an obstacle's edge, and the limit-cycle navigation method generates a path that is smooth enough to reach a detected obstacle's edge. And we proposed novel algorithm to solve local minima using the virtual wall in the local vision. Finally, we verify performances of the proposed algorithm through simulations and experiments.

• Journal of the Korean Institute of Telematics and Electronics B
• /
• v.28B no.10
• /
• pp.831-841
• /
• 1991

A combined model of probabilistic and MLP(multi layer perceptron) model is proposed for the pattern classification of EMG( electromyogram) signals. The MLP model has a problem of not guaranteeing the global minima of error and different quality of approximations to Bayesian probabilities. The probabilistic model is, however, closely related to the estimation error of model parameters and the fidelity of assumptions. A proper combination of these will reduce the effects of the problems and be robust to input variations. Proposed model is able to get the MAP(maximum a posteriori probability) in the probabilistic model by estimating a priori probability distribution using the MLP model adaptively. This method minimize the error probability of the probabilistic model as long as the realization of the MLP model is optimal, and this is a good combination of the probabilistic model and the MLP model for the usage of MLP model reliability. Simulation results show the benefit of the proposed model compared to use the Mlp and the probabilistic model seperately and the average calculation time fro classification is about 50ms in the case of combined motion using an IBM PC 25 MHz 386model.