CHARGE program

Within the CHARGE program an elaborated scheme for a, fi, and / effects on the proton charges is established depending on electronegativity differences. In addition to the charge dependence 3 the authors included three more terms in their chemical shift formula to account for other effects, namely (i) steric shift (ii) neighbour anisotropy shift and (iii) elec-... 

The model has been applied on data from the blast furnace No 1 of Rautaruukki Steel in Raahe, Finland. This medium-sized bell-top furnace is equipped with movable armors with ten possible positions (MA=1,...,10), has a throat radius of Rt = 3.15 m and a radar that measures the burden level 0.6 m from the furnace throat wall. The furnace burden consists of sinter (S), pellets (P) and coke (C). The data evaluated are from two distinct periods where the furnace was operated with ten-dump charging sequences. The average burden-layer thicknesses, Azr, estimated from the radar signals, as well as the main characteristics of the charging programs are given in Table 1. 

Table 1. Main characteristics of the charging programs of the two periods.

Deng ZX, Lin XQ (1999) Digital simulation of fast cyclic voltammogram by integration of double layer charging programs. J Electroanal Chem 464 215-221... 

In recent years, the three-level system of NDT experts certification, which corresponds to the EN 473, is being introduced m Ukraine The unified Rules of NDT Experts Certification will be introduced in the near future. This work is headed by the State Committee of Ukraine on Labour Safety), and with the aim of the most expedient transition to EN 473, the National Certification Committee of Ukraine on NDT was established by the initiative of US NDT TD. The Committee has the tasks of preparing the programs, procedures, questionnaires for carrying out the certification. It is a non-profit organisation which is in charge of the methodological issues of certification m the US NDT TD. 

The CACTVS molecule editor is a graphical input tool for molecular structures and is free of charge for non-profit use. It can be used as a stand-alone or as a dependent remote program of the CACTVS computation workbench. The software is available for aU platforms (excluding Macintosh systems). 

Access to CAS databases is only possible on computers on which the SciFinder software has been installed. Tt is directly available at CAS, computational seiwice centers, or library seiwices with online access. The database is not free of charge access can be obtained only via these services. After the licensed software has been installed and online access is obtained, the program tan be started. 

The Empirical Conformational Energy Program for Peptides, ECEPP [63, 64], is one of the first empirical interatomic potentials whose derivation is based both on gas-phase and X-ray crystal data [65], It was developed in 1975 and updated in 1983 and 1992. The actual distribution (dated May, 2000) can be downloaded without charge for academic use. 

A range of physicochemical properties such as partial atomic charges [9] or measures of the polarizabihty [10] can be calculated, for example with the program package PETRA [11]. The topological autocorrelation vector is invariant with respect to translation, rotation, and the conformer of the molecule considered. An alignment of molecules is not necessary for the calculation of their autocorrelation vectors. 

This coding is performed in three steps (cf Chapter 8) First the 3D coordinates of the atoms arc calculated using the structure generator CORINA (COoRdlNAtes). Subsequently the program PETRA (Parameter Estimation for the Treatment of Reactivity Applications) is applied for calculating physicochemical properties such as charge distribution and polarizability. The 3D information and the physicochemical atomic properties are then used to code the molecule. 

How can Equation (11.79) be solved Before computers were available only simple ihapes could be considered. For example, proteins were modelled as spheres or ellipses Tanford-Kirkwood theory) DNA as a uniformly charged cylinder and membranes as planes (Gouy-Chapman theory). With computers, numerical approaches can be used to solve the Poisson-Boltzmann equation. A variety of numerical methods can be employed, including finite element and boundary element methods, but we will restrict our discussion to the finite difference method first introduced for proteins by Warwicker and Watson [Warwicker and Watson 1982]. Several groups have implemented this method here we concentrate on the work of Honig s group, whose DelPhi program has been widely used. 

The first line gen (route section) tells the system that we want to define our own function. The lines 2, 3, and 4 are a blank line, program label (for human readers), and a blank line. The next line that is read by the system is 0 2, specifying that the ground state of H has a 0 charge and is a spin doublet (one unpaired election). The next line, h, specifies hydrogen, followed by a blank. 

The first line in File 9-1 is the route section calling for a PM.3 optimization. The next three lines are a blank line, a program label (human input not read by the system), and a blank line. The input (J I indicates that the charge on the molecule is 0 and the spin multiplicity is I (paired electrons). The starting geometry is given in... 

A number of types of calculations can be performed. These include optimization of geometry, transition structure optimization, frequency calculation, and IRC calculation. It is also possible to compute electronic excited states using the TDDFT method. Solvation effects can be included using the COSMO method. Electric fields and point charges may be included in the calculation. Relativistic density functional calculations can be run using the ZORA method or the Pauli Hamiltonian. The program authors recommend using the ZORA method. 

Wave functions can be visualized as the total electron density, orbital densities, electrostatic potential, atomic densities, or the Laplacian of the electron density. The program computes the data from the basis functions and molecular orbital coefficients. Thus, it does not need a large amount of disk space to store data, but the computation can be time-consuming. Molden can also compute electrostatic charges from the wave function. Several visualization modes are available, including contour plots, three-dimensional isosurfaces, and data slices. 

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