Software Cerius

Gust, D. Mislow, K. J. Am. Chem. Soc. 1973,95,1535 Mislow, K. Acc. Chem. Res. 1976,9,26. Theoretical computations were performed with the software package CERIUS 2, v. 1.6 from Molecular Simulations Inc. 

Cerius Version 4.8 (2002) Life science modeling and simulation software. Accelrys, San Diego, USA... 

This effect was confirmed by calculation of the loading of the free phenol molecule and the complex phenol-sulfolane (expressed as the number of loaded molecules in a crystal elementary unit of TS-1), using the software Sorption (Cerius 2), which turned out to be 13.6 and 0.8, respectively. Alternatively, the protective effect exerted by sulfolane can be evaluated by measuring the reaction rate, expressed as the turnover frequency (TOF moles of reacted substrate/moles of Ti per hour) for the oxidation of benzene and phenol, carried out separately in acetone and sulfolane as co-solvents. In the case of acetone, the phenol oxidation (TOF = 190) was ten times faster than that measured for benzene (TOF = 19) conversely, operating in sulfolane the rate measured for phenol (TOF = 51) was only 1.6 time higher than that measured for benzene (TOF = 31), according to the higher value of the observed selectivity. 

C. EXAFS (extended X-ray absorption fine structure) jointly developed with the CCLRC Daresbury Laboratory, U.K. (9), integrates the EXAFS analysis and refinement techniques of Daresbury s EXCURV92 software with Cerius s modeling tools, radically improving the ability to interpret the EXAFS data. 

There are many different pieces of code available for molecular mechanics, ranging from the simple, such as MM2, to the elaborate, such as Cerius S YBYL, Spartan, and HyperChem. The code chosen for a particular model of catalytic processes depends on two factors (1) the complexity of the system that is to be studied, and (2) the amount of computer expertise available. Complicated structures, such as surfaces and zeolites, generally require specialized software packages for their visualization typically workers use commercial code with perhaps minor modifications. Simpler systems, such as modeling vanadium oxo species, are amenable to study using simpler codes, such as MM2, that are customized to suit the specific needs of the research group. It should be noted that the various available packages employ different force assumptions and some force fields are more suitable to one kind of application than to another (see Chapter 2). 

P.3-19 Use Spartan. CACHE, Cerius , Gaussian, or some other chemical computational software package to calculate the heats of formation of the reactants. 

Molecular conformer and crystal lattice energies were computed using Gaussian 03 and Cerius software (Table 3-4). The conformer as well as the lattice energy of the sublimed polymorph is stable relative to the melt form. Whereas there is no rotamer and lattice energy compensation here, crystal energy differences are very... 

With the increased availability of software (e.g., DISCOVER in CERIUS by Materials Studio, ETOMICA Kofke and Mihalick, 2002) and faster computers, these simulations are being carried out more routinely for the estimation of thermophysical and transport properties, as well as for the calculation of phase equilibria. The estimates are tuned to match experimental data by adjusting the energy and size parameters. 

Cerius and other modeling software products of BioDesign, Polygen, Cambridge Molecular Design, BioCAD, BIOSYM Technologies, free bLab Viewer... 

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