Mathematica programming

A Mathematica program calcGef2sp has been written to produce output in the form of equation 3.8-1 for a reactant made up of two species. It is given in the package BasicBiochemData2. This output can be added to the database in BasicBiochemData2 and can be used to calculate AfG ° of the reactant at 298.15 K, pH 5 to 9, and ionic strengths 0 to 0.35 M. 

A Mathematica program calcGef3sp has been written to produce output in the form of equation 3.8-1, and it is given in BasicBiochemData2. 

In Chapter 3 equations and Mathematica programs were given for calculating AfG° and A H° of species at temperatures other than 298.15 K on the basis of the assumption that A H° at zero ionic strength is independent of temperature. More accurate calculations are possible when Cpm values are known for species and can be assumed to be independent of temperature. In this case,... 

BasicBiochemData2.nb Solutions to Problems Index of Mathematica Programs... 

These tables can be used to calculate ArG ° and ATH ° at pH 7 and ionic strengths of 0, 0.10, and 0.25 M or at ionic strength 0.25 M and pHs of 5, 6, 7, 8, and 9 for any reaction for which all the reactants are in these tables. They can also be used to calculate standard apparent reduction potentials. The species data can be used to calculate average bindings of hydrogen ions by reactants. Mathematica programs for carrying out these calculations are provided. 

A Mathematica calculation of Franck-Condon factors that determine electronic transition intensities of I2 is presented in Chapter III, and program statements for this are illustrated for I2 in Fig. III-6. In this fignre, note the dramatic differences between the intensity patterns predicted for the harmonic oscillator and Morse cases and compare these patterns with those seen in your absorption spectra. If yon have access to this software, yon might examine the changes in the harmonic-oscillator and Morse-oscillator wavefnnctions for different v, v" choices. A calcnlation of the relative emission intensities from the v = 25, 40, or 43 level conld also be done for comparison with emission spectra obtained with a mercury lamp or with a krypton- or argon-ion laser, hi contrast to the smooth variation in the intensity factors seen in the absorption spectra, wide variations are observed in relative emission to v" odd and even valnes, and this can be contrasted with the calcnlated intensities. Note that, if accnrate relative comparisons are to be made with experimental intensities, the theoretical intensity factor from the Mathematica program for each transition of wavennmber valne v shonld be mnltiphed by v for absorption and for emission. ... 

All the Mathematica programs used in each chapter are listed. Programs are not duplicated, but references are given as to where they can be found. 

The Appendix contains a copy of the Mathematica notebook BasicBiochemDataS.nb, Tables of Transformed Thermodynamic Properties, the Glossary of Names of Reactants, the Glossary of Symbols for Thermodynamic Properties, a List of Mathematica programs, and Sources of Biochemical Thermodynamic Information on the Web. The Mathematica package BasicBiochemData3.m, which is also available at... 

In 62 the authors present a detailed Mathematica program which is used to integrate a radial Schrodinger equation by a new two-step multiderivative numerical method with fourth- and sixth-order derivatives. In the program the authors use an efficient algorithm to calculate the first-order derivative and avoid unnecessarily repeated calculation resulting from the multi-derivatives. 

In general. Dean uses Mathematica to search for vampire numbers. Below is a chunk of a Mathematica program ... 

In Mathematica(R), the matrix A can be composed from the vectors in Eq. (13.5) with the MatrixForm and with the Transpose command. Further, the matrix can be reduced to the unit form with the RowReduce command. The mathematica program spies out then a matrix A where the coefficients appear then at the right most column. 

Exercise 4.3 Write a Maple/Mathematica program to simulate spherical internal diffusion and create the corresponding complex plane and Bode plots using the... 

McQuarrie DA (2008) Quantum Chemistry. University Science Books (ISBN 978-1-891389-50-4). The Mathematica program is marketed by Wolfram Research, see http //www. 

Example Metropolis MC. The following is a Mathematica program which... 

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