Theoretical calculations

This volume aims to provide the fundamental knowledge to appreciate the advantages of the Jmatrix method and to encourage its use and further development. The Jmatrix method is an algebraic method of quantum scattering with substantial success in atomic and nuclear physics. The accuracy and convergence property of the method compares favourably with other successful scattering calculation methods. Despite its thirtyyear long history new applications are being found for the Jmatrix method.
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A back propagation artificial neural net has been trained to estimate the activity values of a set of 18 NalkylNacyl aminoamide derivatives from the results of molecular mechanics and RHF/PM3/SCF MO semiempirical calculations. The input descriptors include molecular properties such as the partition coefficient P, 3d structure dependent parameters, charge dependent parameters, and topological descriptors.
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(BQ) Part 1 book "A guide to molecular mechanics and quantum chemical calculations" has contents: Potential energy surfaces, theoretical models, quantum chemical models, molecular mechanics models, graphical models, equilibrium geometries, reaction energies, equilibrium conformations,...and other contents.
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This book is intended for students who are preparing for careers in health fields such as nursing, physical therapy, podiatry, medical technology, agricultural science, public health, and nutrition. The chemistry courses taken by these students typically include material covered in general chemistry, organic chemistry, and biochemistry, compressed into a 1year period. Because of this broad requirement, many students feel overwhelmed. To help them understand and assimilate so much diverse material, we offer the outline of these topics presented in the text that follows.
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Science of brachytherapy is currently increasing in the field of cancer therapy. By virtue of the development of computer assisted technologies, we can reap the benefits of accurate radiotherapies more than ever, which enabled precise irradiation to a target safely avoiding unnecessary involvement of the surrounding normal tissue. Unlike teleradiotherapy provided by Xray linear accelerator, brachytherapy utilizes radiation source placing inside or close to the target.
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One of the main missions of the Abdus Salam International Centre for Theoretical Physics in Trieste, Italy, founded in 1964, is to foster the growth of advanced studies and scientific research in developing countries. To this end, the Centre organizes a number of schools and workshops in a variety of physical and mathematical disciplines.
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The geometries and spin densities of green tea catechin radicals are calculated using unrestricted B3LYP hydrid density functional calculations. The radicals which have the smallest value of Maximum Spin Density (MSD) are referred to the most stable radical species deriving from the absolute minimum energy of investigated compounds. In this study, we have calculated these values in gas phase and water solution.
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5A, 4A and 3A zeolites were successfully prepared using solid seeds at pilot scale. The adsorption properties of 5A, 4A and 3A zeolites were determined by adsorption isotherm method. The results showed that water adsorption capacity and rate of 5A and 4A zeolites were higher than those of 3A zeolite. Even at low vapor pressure of water of 4 mmHg, adsorption capacity of 5A, 4A and 3A zeolites also reached about 23%, 22% and 17%, respectively, and was much higher than that of silicagel (5%).
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Second, the model is consistent with multifactor volatility models or CGARCH e¤ects. Both endowment risk and sentiment risk are associated with instantaneous shocks associated with the idiosyncratic risk embedded in the Brownian motions present in the investors endowments. In contrast, solvency risk is associated with the binding of solvency constraints, and therefore it occurs at a lower frequency.
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Bremsstrahlung energy spectrum from thin W target produced by 15 MeV incident electrons was determined by a combination of measurements and theoretical calculation. The shape of spectrum was calculated by MonteCarlo method using the code EGS4. The photon flux measurements were performed based on the activation technique using the high pure metallic foils. The radioactivities of the irradiated foils were measured by using a gamma spectrometer with a high energy resolution HPGe detector.
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Goal: On the basis of studying drivers’ visibility in the condition of using the front lights and the brake capacity of automotive, this paper aims to calculate the safety speed of automotive in that lighting condition and xperiments are needed to verify the results of theoretical calculation.
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THEORETICAL TEST: PART B GENERAL INSTRUCTIONS 1. Open the envelope after the start bell rings. 2. A set of questions and an answer sheet are in the envelope. 3. Write your 4digit student code in every student code box. 4. The questions in Part B may have more than one correct answer. Fill the Answer Sheet with checkmarks (√), numbers, or characters to answer each question. 5. Use pencils and erasers. You can use a ruler and a calculator provided.
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Recent 40 years have witnessed considerable advances in experimental, theoretical and calculation approaches as well as in industrial utilizations. In this way, this book aims to bring together current progresses in some special heat transfer fields contributing to the dissemination of highquality research efforts.
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Spur gears are used to transmit rotary motion between parallel shafts. They are cylindrical, and the teeth are straight and parallel to the axis of rotation. The pinion is the smaller of two mating gears; the larger is called the gear or the wheel. The pitch circle, B in Fig. 33.1, is a theoretical circle upon which all calculations are based. The operating pitch circles of a pair of gears in mesh are tangent to each other.
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This chapter aims to cover theoretical and computational studies on or ganometallic molecules. Section 2 covers the sblock elements, Section 3 covers the pblock metals and Section 4 covers the d and fblock metals. Clusters, carbonyls and metalmetal bonded systems containing MC bonds are included. Cyanide complexes, metal fullerene derivatives, extended systems and organic species on metal surfaces are excluded except where calculations have been performed on model complexes designed to mimic solid state and surface chem istry....
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CHAPTER 33 SPUR GEARS Joseph E. Shigley Professor Emeritus The University of Michigan Ann Arbor, Michigan 33.1 33.2 33.3 33.4 DEFINITIONS / 33.1 TOOTH DIMENSIONS AND STANDARDS / 33.4 FORCE ANALYSIS / 33.5 FUNDAMENTAL AGMA RATING FORMULAS / 33.6 33.7 DEFINITIONS Spur gears are used to transmit rotary motion between parallel shafts. They are cylindrical, and the teeth are straight and parallel to the axis of rotation. The pinion is the smaller of two mating gears; the larger is called the gear or the wheel. The pitch circle, B in Fig. 33.
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La Magna and Deretzis Nanoscale Research Letters 2011, 6:234 http://www.nanoscalereslett.com/content/6/1/234 NANO EXPRESS Open Access Theoretical study of the role of metallic contacts in probing transport features of pure and defected graphene nanoribbons Antonino La Magna*, Ioannis Deretzis Abstract Understanding the roles of disorder and metal/graphene interface on the electronic and transport properties of graphenebased systems is crucial for a consistent analysis of the data deriving from experimental measurements.
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The initial survey showed a high level of spatial heterogeneity in the location of industries in Jepara. For subsequent sampling and more detailed analysis of a subset of these enterprises, the area was divided into squares, each of which would be independently surveyed. The theoretical optimal size of the squares was calculated using the standard interpolation method, with weighted distances. Details are given in Annex 1 and the resulting grid is illustrated in Figure 2. The spatial heterogeneity is so extreme that 80% of the workshops are located in only 17% of the squares.
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LYAPUNOV FUNCTIONALS CONSTRUCTION FOR STOCHASTIC DIFFERENCE SECONDKIND VOLTERRA EQUATIONS WITH CONTINUOUS TIME LEONID SHAIKHET Received 4 August 2003 The general method of Lyapunov functionals construction which was developed during the last decade for stability investigation of stochastic diﬀerential equations with aftereffect and stochastic diﬀerence equations is considered.
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Okuyama et al. Nanoscale Research Letters 2011, 6:351 http://www.nanoscalereslett.com/content/6/1/351 NANO EXPRESS Open Access Magnetoluminescence from trion and biexciton in typeII quantum dot Rin Okuyama*, Mikio Eto and Hiroyuki Hyuga Abstract We theoretically investigate optical AharonovBohm (AB) effects on trion and biexciton in the typeII semiconductor quantum dots, in which holes are localized near the center of the dot, and electrons are confined in a ring structure formed around the dot. Manyparticle states are calculated numerically by the exact diagonalization method.
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