Model and mechanism

Using a mechanical model and a set of force constants, Popov and Lubuzh (66ZPS498) have calculated vibration frequencies for polyacetylenic groups. But these calculations are rather complex and the data on the IR spectra of acetylenic... 

Using the same mechanical models and assumptions, it cam also be shown that the total deformation experienced in a creep process (with the same under constant stress a)... 

Deeth RJ (2001) The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons. Coord Chem Rev 212 11... 

Mukhtar H, Elmets CA (1996) Photocarcinogenesis mechanisms, models and human health implications. Photochem Photobiol 63 355... 

Hubbard, N. B. Howell, L. L. Barber, J. P. Conkey, D. B. Hawkins, A. R. Schmidt, H., Mechanical models and design rules for on chip micro channels with sacrificial cores, J Micromech Microeng 2005, 15,720 727... 

The isotope effect was first modeled using the ONIOM multi layer approach developed by Morokuma and coworkers (reading list). In this method a part of the whole system is selected for detailed quantum mechanical modeling and designated model while the whole system is called real . The total energy of (Eoniom) is given by Equation 11.87... 

The solvent molecules are represented in terms of their wavefunctions in the quantum mechanical model and as dipoles in the classical model. 

Jury WA, Fluhler H (1992) Transport of chemicals through soil Mechanisms, models and field applications. Adv Agron 47 142-202... 

Olivier B, Miczek KA (1999) Fear and anxiety mechanisms, models and molecules. In Dod-man N, Shuster I (eds) Psychopharmacology of animal behavior disorders. Blackwell, London, pp 105-121... 

This chapter describes the basis of molecular mechanics models and introduces the SYBYL and MMFF force fields. It also compares and contrasts molecular mechanics and quantum chemical models. 

The quantum mechanical model and the electron configurations of the elements provide the basis for explaining many aspects of chemistry. Particularly important are the electrons in the outermost orbital of... 

Since the report for the initial four elements, AMI parameterizations for B, F, Mg, Al, Si, P, S, Cl, Zn, Ge, Br, Sn, I, and Hg have been reported. Because AMI calculations are so fast (for a quantum mechanical model), and because the model is reasonably robust over a large range of chemical functionality, AMI is included in many molecular modeling packages, and results of AMI calculations continue to be reported in the chemical literature for a wide variety of applications. 

A. J. Kirby, Enzyme mechanisms, models, and mimics, Angew. Chem., Lnt. Ed. En. 1996a, 35, 707-724 Angew. Chem. 1996a, 108, 770-790. 

Proceedings of the Symposium on Reaction Mechanisms. Models and Computers, J. Phys. Chem., 81 (1977) 2309 2586. 

Hofinger, I., Bahr, H.A., Balke, H., Kirchhoff, G., (1999), Fracture mechanical modelling and damage characterization of functionally graded thermal barrier coatings by means of laser irradiation , Mat. Sci. Forum., 308-311, 450-455. 

Kirby AJ. Enzyme mechanisms, models and mimics. Angew Chem Int Ed Eng 1996 35 707-74. 

J.-P. Bouchaud and A. Georges, Anomalous diffusion in disordered media Statistical mechanisms, models and physical applications. Phys. Rep. 195, 127 (1990). 

Tossell, J. A. (1985b). Quantum mechanical models and methods in mineralogy. In Chemical Bonding and Spectroscopy in Mineral Chemistry (F. J. Berry and D. J. Vaughan, eds.) London Chapman and Hall, pp. 1-30. 

They have been developed based on either molecular structure or continuum mechanics where the molecular structure is not considered explicitly and the response of a material is independent of the coordinate system (principle of material indifference). In the former, the polymer molecules are represented by mechanical models and a probability distribution of the molecules, and relationships between macroscopic quantities of interest are derived. Three models have found extensive use in rheology the bead-spring model for dilute polymer solutions, and the transient net work and the reptation models for concentrated polymer solutions and polymer melts. 

Milliken K. L. (1994b) The widespread occurrence of healed microfractures in siliciclastic rocks evidence from scanned cathodoluminescence imaging. In Rock Mechanics, Models and Measurements, Challenges from Industry, Proceedings of the 1st North American Rock Mechanics Symposium (eds. P. P. Nelson and S. E. Laubach). Balkema, Rotterdam, 1155pp. 

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