Methods and Computer Programs

Within the software that optimizes geometry and calculates descriptors, organo-metallic complexes are treated as only a special type of organic species, that is, a set of atomic nuclei incorporated in a common molecular electronic cloud like raisins in a cake . The results of geometry optimization and desaiptor calculations are sufficiently accurate if these computer programs are properly parameterized for all elements and chemical bonds in the organometallic compound of interest. 

In cases in which the active site structure is known, an alternative approach would be geometry optimization and calculation of descriptors for the effector molecule-active site ensemble. Docking of the effector molecule in the active site can be done manually using computer-generated structures (Murcia et al. 2006 Huey et al. 2007 Weber et al. 2006 Tucinardi et al. 2007). 

The descriptors were calculated here, for each complex, using the computer programs MOPAC/PM6, PRoperty Evaluation by CLAss Variables (PRECLAV) (Tarko 2005), and DESCRIPT (Tarko 2008a). The LogP descriptor was calculated using the KowWin algorithm of EPISuite software (EPISuite Meylan and Howard 1995). The type of chemical bonds was defined according to Table 4.1. 

In order to explain the utilized methods, some structures that are not organometallic complexes are presented next. 

Conventional Type of Chemical Bonds According to Value of Bond Order 

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The currently available quantum chemical computational methods and computer programs have not been utilized to their potential in elucidating the electronic origin of zeolite properties. As more and more physico-chemical methods are used successfully for the description and characterization of zeolites, (e.g. (42-45)), more questions will also arise where computational quantum chemistry may have a useful contribution towards the answer, e.g. in connection with combined approaches where zeolites and metal-metal bonded systems (e.g. (46,47)) are used in combination. The spectacular recent and projected future improvements in computer technology are bound to enlarge the scope of quantum chemical studies on zeolites. Detailed studies on optimum intercavity locations for a variety of molecules, and calculations on conformation analysis and reaction mechanism in zeolite cavities are among the promises what an extrapolation of current developments in computational quantum chemistry and computer technology holds out for zeolite chemistry. 

Ahlberg, R, and Wold, S. (1970), Evaluation of activation parameters for a first order reaction from one kinetic experiment.Theory, numerical methods and computer program, Acta Chem. Scand., 24, 618-632. 

The first problem is the subject of modern quantum chemistry. Many efficient methods and computer programs are nowadays available to solve the electronic Schrodinger equation from first principles without using phenomenological or experimental input data (so-called ab initio methods Lowe 1978 Carsky and Urban 1980 Szabo and Ostlund 1982 Schmidtke 1987 Lawley 1987 Bruna and Peyerimhoff 1987 Werner 1987 Shepard 1987 see also Section 1.5). The potentials Vfe(Q) obtained in this way are the input for the solution of the nuclear Schrodinger equation. Solving (2.32) is the subject of spectroscopy (if the motion is bound) and... 

Costica Stratula, Vasile Marinoiu, and Gheorghe Sorescu, Methods and Computation Programs for Fractional Distillation and Absorption Processes, Editura Tehnica, Bucharest, 1976. 

For the calculations we used the method and computer program described by Piken and Van Gool (16,12). 

In view of such developments, it is not surprising that there have been several attempts in 1985-1989 to reconsider the evolutionary relationships. The approach in many studies has been to construct parsimony trees using methods and computer programs based essentially on the maximum parsimony methods of Farris (1970, 1972) or Fitch and Mar-... 

M. A. Van Hove and S. Y. Tong, Surface Crystallography by LEED - Theoretical Methods and Computer Programs, Springer-Verlag, New York, 1978. 

The classical theory of maxima and minima (analytical methods) is concerned with finding the maxima or minima, i.e., extreme points of a function and it provides the theoretical basis for optimization methods and computer programs. This theory determines the values of the n independent variables xi, X2,..., x of a function, where it reaches maxima and minima points. 

There are certain specific exceptions to patentability, which apply whether or not the invention is capable of industrial application. Artistic works and esthetic creations are not patentable, and are generally not industrially applicable either but scientific theories and mathematical methods, the presentation of information, business methods, and computer programs are also unpatentable, although they may very well be applied in industry. 

In the following description, we review the single-reference CC methods used in our work and discuss the key elements of the CIM ansatz that lead to the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods and their computer implementation. We begin with the overview of the canonical CCSD, CCSD(T), and CR-CC(2,3) approaches, which is followed by the description of the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods and computer programs. 

The following entry defines the commonly used stability constants (stepwise, overall, conditional, association, dissociation, and pK) and relates the values to a rigorous thermodynamic definition of equilibrium constants. In addition, the article briefly outlines experimental techniques (potentiometric titration, spectroscopic methods involving ultraviolet/visible, infrared, Raman, fluorescence. and nuclear magnetic resonance spectroscopy), together with the numerical methods and computer programs that can be used to derive stability constants from such experimental data. 

For computer simulation of the performance of flat-plate solar collectors, several methods and computer programs have been used. Finite-difference [57], network [26,37,54,57], stochastic [58], dynamic [59], and simplified models [60] and methods (see Ref. [99]) have been elaborated. 

Since Him, 132 years ago, the thermal effects in fluid lubrication were studied extensively. The first works showed that thermal effects have to be taken into account to predict bearing performance. From 1990 to 1965 thermal constitutive equations became more elaborate. Since 1955 boundary conditions were written in order to describe thermal phenomena in actual bearings. Then numerical methods and computing programs were elaborated for different kinds of bearings. 

Chang, H. Y., and Over, I. E., Selected Numerical Methods and Computer Programs for Chemical Engineers, Sterling Swift, Manchaca, TX, 1981. 

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