21603768
Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical
The multiple-channel reactions SiH(3) + SiH(CH(3))(3) --> products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range of 200-2400 K. The theoretical three-parameter expression k(T) = 2.44 x 10(-23)T(3.94) exp(-4309.55/T) cm(3)/(molecule s) is given. Our calculations indicate that hydrogen abstraction channel R1 from SiH group is the major channel because of the smaller barrier height among five channels considered.
7630190
Theoretical study on the OH + CH3NHC(O)OCH3 reaction
The multiple-channel reactions OH + CH3NHC(O)OCH3 --> products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311+G(d,p) level, and energetic information is further refined by the BMC-CCSD (single-point) method. The rate constants for every reaction channels, R1, R2, R3, and R4, are calculated by canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200-1000 K. The total rate constants are in good agreement with the available experimental data and the two-parameter expression k(T) = 3.95 x 10(-12) exp(15.41/T) cm3 molecule(-1) s(-1) over the temperature range 200-1000 K is given. Our calculations indicate that hydrogen abstraction channels R1 and R2 are the major channels due to the smaller barrier height among four channels considered, and the other two channels to yield CH3NC(O)OCH3 + H2O and CH3NHC(O)(OH)OCH3 + H2O are minor channels over the whole temperature range.
6106184
Substitution effect on the geometry and electronic structure of the ferrocene
The substitution effects on the geometry and the electronic structure of the ferrocene are systematically and comparatively studied using the density functional theory. It is found that -NH(2) and -OH substituents exert different influence on the geometry from -CH(3), -SiH(3), -PH(2), and -SH substituents. The topological analysis shows that all the C-C bonds in a-g are typical opened-shell interactions while the Fe-C bonds are typical closed-shell interactions. NBO analysis indicates that the cooperated interaction of d --> pi* and feedback pi --> d + 4s enhances the Fe-ligand interaction. The energy partitioning analysis demonstrates that the substituents with the second row elements lead to stronger iron-ligand interactions than those with the third row elements. The molecular electrostatic potential predicts that the electrophiles are expected to attack preferably the N, O, P, or S atoms in Fer-NH(2), Fer-OH, Fer-PH(2), and Fer-SH, and attack the ring C atoms in Fer-SiH(3) and Fer-CH(3). In turn, the nucleophiles are supposed to interact predominantly by attacking the hydrogen atoms. The simulated theoretical excitation spectra show that the maximum absorption peaks are red-shifted when the substituents going from second row elements to the third row elements.
17461408
Semantic Text Classification of Emergent Disease Reports
Traditional text classification studied in the information retrieval and machine learning literature is mainly based on topics. That is, each class represents a particular topic, e.g., sports and politics. However, many real-world problems require more refined classification based on some semantic perspectives. For example, in a set of sentences about a disease, some may report outbreaks of the disease, some may describe how to cure the disease, and yet some may discuss how to prevent the disease. To classify sentences at this semantic level, the traditional bag-of-words model is no longer sufficient. In this paper, we study semantic sentence classification of disease reporting. We show that both keywords and sentence semantic features are useful. Our results demonstrated that this integrated approach is highly effective.
11696437
Flocking of Multi-Vehicle Systems With A Leader
We study the coordinated motion of a group of vehicles with a leader based on nearest neighbor rules. The leader may be a special vehicle in the group or an external signal (virtual leader) to steer the vehicle group. The control law consists of two parts: a potential field force that makes the vehicles attract to each other and at the same time avoid collision in the group, and an alignment force that makes all vehicles' headings and speeds to converge respectively to common values. We assume that the interaction patterns are either fixed or switching based on the information topologies of the leader and member vehicles. Our approach is based on the Lyapunov theory and basic graph theory. We also consider the effect of noise on the collective dynamics of the group. Numerical simulations are worked out to illustrate the analytical results
61155076
Opinion Mining
Описанл процедуру формування інтегрального показника об’єкта згідно з відгуками користувачів під час застосування методів оцінювання опінії текстової інформації у web-документах. Запропоновано використання лінгвістичних змінних та застосування вагових коефіцієнтів для достовірнішого результату оцінювання емоційного забарвлення текстової інформації. Ключові слова: опінія, емоційне забарвлення, об’єкт, інтегральний показник, лінгвістична змінна, ваговий коефіцієнт.
39231279
An Intelligent Differential Evolution Algorithm for Designing Trading-Ratio System of Water Market
As a novel optimization technique, neural network based optimization has gained much attention and some applications during the past decade. To enhance the performance of Differential Evolution Algorithm (DEA), which is an evolutionary computation technique through individual improvement plus population cooperation and competition, an intelligent Differential Evolution Algorithm (IDEA) is proposed by incorporating neural network based search behaviors into classic DEA. Firstly, DEA operators are used for exploration by updating individuals so as to maintain the diversity of population and speedup the search process. Secondly, a multi-layer feed-forward neural network is employed for local exploitation to avoid being trapped in local optima and improve the convergence of the IDEA. Simulation results and comparisons based on well-known benchmarks and optimal designing of trading-ratio system for water market demonstrate that the IDEA can effectively enhance the searching efficiency and greatly improve the searching quality.
7193033
Research on Service-Oriented Workflow and Performance Evaluation
The advent of SOA and Grid technology has brought new challenges to workflow operation and performance evaluation. In this paper, the characteristics of service-oriented workflow are presented, based on which the service-oriented workflow performance evaluation model is described and the performance analysis methods are depicted. Finally the design and implementation of our prototype system are introduced briefly.