Calculation and interpretation

FIdthmann H, Beck C, Schinke R, Woywod C and Domcke W 1997 Photodissociation of ozone in the Chappuis band. II. Time-dependent wave packet calculations and interpretation of diffuse vibrational... 

Each chapter focuses on a single topic, and includes explanations of the chemical properties or phenomena under consideration and the relevant computational procedures, one or two detailed examples of setting up such calculations and interpreting their results, and several exercises designed to both provide practice in the area and to introduce its more advanced aspects. Full solutions are provided for all... 

The Calculation and Interpretation of X-ray Term Values, and the Calculation of Atomic Scattering Factors... 

Neese, F., Solomon, E.I. Calculation and interpretation of spin-Hamiltonian parameters in transition metal complexes. In Miller, J.S., Drillon, M. (eds.) Magnetoscience - From Molecules to Materials, vol. 4, p. 345. Wiley, Weinheim (2003)... 

W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-method Ab initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities, in NMR Basic Principles and Progress, Vol. 23, p. 165 ff., Springer, Berlin 1990. 

Rabinowitz, J. R., K. Namboodiri, and H. Weinstein. 1986. A Finite Expansion Method for the Calculation and Interpretation of Molecular Electrostatic Potentials. Int. J. Quant. Chem. 29,1697. 

Pauling L. and Sherman J. (1932). Screening constants for many-electrons atoms The calculation and interpretation of X-ray term values and the calculation of atomic scattering factors. Zeit. Krist., 81 1-29. 

Given a mechanism which is consistent with the experimental rate law, an experimental activation energy may be calculated, and interpreted as the difference in energies between reactants and transition state. Association of this energy difference with a in... 

This review summarizes our efforts up to this time. In the next section an overview of our formulation will be presented. We will start with a summary of the theory of MCD. We will then provide a short summary of TDDFT theory to establish our starting point. Bringing together MCD and TDDFT theory allows us to formulate our approach for calculating MCD spectra. To finish the theoretical section we provide some notes on the steps of a calculation and interpretation of the results. 

Snedecor, G. W. Calculation and Interpretation of Analysis of Variance and Covariance Collegiate Ames, IA, 1934. 

Use the Boltzmann formula to calculate and interpret the entropy of a substance, Examples 7.5 and 7.6. 

The milk sample containing SDM residues was extracted with dichloromethane chloroform, and the organic layer was evaporated to just dryness. The residual fluid was dissolved with hexane, and SDM was reextracted into the phosphate buffer (171). The results of this procedure were compared to those from the FDA-recommended ELISA method, Charm inhibition, and Charm II assays. The HPLC method seemed to be more robust than the FDA methods because it allowed for easier calculation and interpretation of the results (172). Moreover, this method was found to be the most specific and had a sufficient LOD value (2 yug/kg) (171). 

The site model appears to provide an adequate description of basic features of the dynamics of molecular motions in secondary transitions. On the other hand, however, attempts to calculate and interpret the extent of energy losses, i.e. the relaxation strength, in terms of the barrier model have so far been less successful. Theories employing a model with the same depth of potential energy minima1,76,77 do not seem suitable... 

Stepanov, B. A theory of vibrational spectra of polyatomic molecules. V. Calculation and interpretation of spectra of normal hydrocarbons. Acta physicochim. USSR 22, 238—262 (1947). 

In thermodynamics terms mean exactly what we define them to mean. The exact use of language is particularly important in this subject, since calculations and interpretations are directly tied to precisely defined changes of state and the way in which those changes of state occur. So, in this introductory chapter the language of thermodynamics is presented. 

Symmetry is important in theoretical chemistry (and even more so in theoretical physics), but our interest in it here is bounded by modest considerations we want to see why symmetry is relevant to setting up a calculation and interpreting the results, and to make sense of terms like C2V, Cs, etc., which are used in various places in this book. Excellent expositions of symmetry are given by, for example, Atkins [19] and Levine [20]. 

The major steps in the calculation and interpretation of this test are summarized as follows ... 

IEC 60695 Fire Hazard testing—Part 7-50 Toxicity of fire effluents—Estimation of toxic potency Apparatus and test method, IEC 60695 Fire hazard testing—Part 7-51 Toxicity of fire effluent—Estimation of toxic potency Calculation and interpretation of test results, PD IEC 60695-7-3 1998 Fire hazard testing, Part 7-3 Toxicity of fire effluent, use and interpretation of test results. 

The initial specific rates of 02 consumption and C02 production are calculated and interpreted, and the effect of diminishing 02 concentration on its specific consumption rate is investigated. For each test type, the mean and standard deviation of the 02 and C02 specific rates are calculated and tabulated in Table 1. The four types of stoppered culture tests were compared using two-sample t tests on these quantities to determine whether the particular conditions affected the cell metabolism [74]. If either initial rate showed a statistically significant (95 % confidence level) difference between the two test types being compared, then we concluded that the conditions affected metabolism and would be likely to affect bioreactor performance. 

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