Search results for "Computation"

Sensitivity of noble gas NMR parameters to the heterocyclic ring proximity. Density functional theory studies of Ne–furan and Ar–furan complexes

2014

Theoretical modeling of noble gas interaction with furan as a simple heterocyclic ring was performed. The structures of neon–furan and argon–furan complexes were calculated at the MP2, M06-2X, CAM-B3LYP, APFD, and VSXC levels of theory using 6-311++G** basis set. The predicted 21Ne and 39Ar NMR chemical shifts for the Ne–furan and Ar–furan complexes calculated with pcS-3 and aug-pcS-3 basis sets were sensitive to the presence of the aromatic furan ring. Our results indicate a higher sensitivity of the neon and argon NMR probes than the previously reported 3He NMR spectroscopic parameters in studies of small heterocyclic rings containing the oxygen atom.

Cardinal invariants of cellular Lindelof spaces

2018

A space X is said to be cellular-Lindelof if for every cellular family $$\mathcal {U}$$ there is a Lindelof subspace L of X which meets every element of $$\mathcal {U}$$ . Cellular-Lindelof spaces generalize both Lindelof spaces and spaces with the countable chain condition. Solving questions of Xuan and Song, we prove that every cellular-Lindelof monotonically normal space is Lindelof and that every cellular-Lindelof space with a regular $$G_\delta $$ -diagonal has cardinality at most $$2^\mathfrak {c}$$ . We also prove that every normal cellular-Lindelof first-countable space has cardinality at most continuum under $$2^{<\mathfrak {c}}=\mathfrak {c}$$ and that every normal cellular-Lindel…

Application of SQMFF Vibrational Calculations to Transition States:  DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermoly…

1998

DFT including nonlocal corrections and ab initio calculations at MP2 and MP4 levels of theory have been performed in order to provide information concerning the mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide. The chemically interesting points of the ground-state potential energy surface have been fully optimized, and a detailed normal-mode analysis for the reagents and the transition states is presented. The well-established scaled quantum mechanical force field method has been used to obtain reliable vibrational frequencies for these molecular structures. The force fields of transition states have been modified by using the scale factors co…

Dynamics of spin state conversion processes in the solid state

1989

High spin (HS) ⇌ low spin (LS) conversions in transition metal complexes are nonradiative transitions between spin states. In this contribution, we present a study of the temperature and pressure dependence of the HS ⇌ LS intersystem crossing dynamics. For some iron(II) spin-crossover complexes, the rate constants were determined by line shape analysis of57Fe Mossbauer spectra. Their temperature dependence is described by an Arrhenius equation, their pressure dependence is interpreted within absolute rate theory. HS → LS conversion rates at low temperatures were determined from the relaxation of light-induced formation of HS states, monitored by optical spectroscopy. Deviations from a simpl…

A theoreticalab initiostudy on the H2NO + O3reaction

2003

The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculat…

Optimal Guard Placement Problem Under L-Visibility

2006

Two points a and b in the presence of polygonal obstacles are L-visible if the length of the shortest path avoiding obstacles is no more than L. For a given convex polygon Q, Gewali et al [4]. addressed the guard placement problem on the exterior boundary that will cover the maximum area exterior to the polygon under L-visibility. They proposed a linear time algorithm for some given value of L. When the length L is greater than half of the perimeter, they declared that problem as open. Here we address that open problem and present an algorithm whose time complexity is linear in number of vertices of the polygon.

Artificial Neural Networks to Predict the Power Output of a PV Panel

2014

The paper illustrates an adaptive approach based on different topologies of artificial neural networks (ANNs) for the power energy output forecasting of photovoltaic (PV) modules. The analysis of the PV module’s power output needed detailed local climate data, which was collected by a dedicated weather monitoring system. The Department of Energy, Information Engineering, and Mathematical Models of the University of Palermo (Italy) has built up a weather monitoring system that worked together with a data acquisition system. The power output forecast is obtained using three different types of ANNs: a one hidden layer Multilayer perceptron (MLP), a recursive neural network (RNN), and a gamma m…

Wireless Caching Aided 5G Networks

2018

Evolutionary Algorithms and Metaheuristics : Applications in Engineering Design and Optimization

2018

Modeling Chickenpox Dynamics with a Discrete Time Bayesian Stochastic Compartmental Model

2018

[EN] We present a Bayesian stochastic susceptible-exposed-infectious-recovered model in discrete time to understand chickenpox transmission in the Valencian Community, Spain. During the last decades, different strategies have been introduced in the routine immunization program in order to reduce the impact of this disease, which remains a public health's great concern. Under this scenario, a model capable of explaining closely the dynamics of chickenpox under the different vaccination strategies is of utter importance to assess their effectiveness. The proposed model takes into account both heterogeneous mixing of individuals in the population and the inherent stochasticity in the transmiss…