Fingerprints theory

Directly linked to the geometry and dipole moment of a molecule, the rotational spectrum is an unambiguous fingerprint that has enabled the radioastronomers community to identify more than a hundred species. Optimized geometries of C3H2calculated at increasing levels of theory (from RHF to MP4 [12]) are presented in Table 1. The rotational constants obtained for C3H2 and its deuterated isomers are presented in Table 2. 

In this Section we want to present one of the fingerprints of noble-metal cluster formation, that is the development of a well-defined absorption band in the visible or near UV spectrum which is called the surface plasma resonance (SPR) absorption. SPR is typical of s-type metals like noble and alkali metals and it is due to a collective excitation of the delocalized conduction electrons confined within the cluster volume [15]. The theory developed by G. Mie in 1908 [22], for spherical non-interacting nanoparticles of radius R embedded in a non-absorbing medium with dielectric constant s i (i.e. with a refractive index n = Sm ) gives the extinction cross-section a(o),R) in the dipolar approximation as ... 

Much of the microscopic information that has been obtained about defect complexes that include hydrogen has come from IR absorption and Raman techniques. For example, simply assigning a vibrational feature for a hydrogen-shallow impurity complex shows directly that the passivation of the impurity is due to complex formation and not compensation alone, either by a level associated with a possibly isolated H atom or by lattice damage introduced by the hydrogenation process. The vibrational band provides a fingerprint for an H-related complex, which allows its chemical reactions or thermal stability to be studied. Further, the vibrational characteristics provide a benchmark for theory many groups now routinely calculate vibrational frequencies for the structures they have determined. 

F. Gong, Y.-Z. Liang, P.-S. Xie and F.-T. Chau, Information theory applied to chromatographic fingerprint of herbal medicine for quality control. J. Chromatogr.A 1002 (2003) 25 40. 

XuE, L, Godden, J.W., and Bajorath, J. Mini-fingerprints for virtual screening design principles and generation of novel prototypes based on information theory. SAR QSAR Environ. Res. 2003, 14, 27-40. 

Baroni M, Cruciani G, Sciabola S et al (2007) A common reference framework for analyz-ing/comparrng proteins and ligands. Fingerprints for ligands and proteins (FLAP) theory and application. J Chem Inf Model 47 279-294... 

Fibrillin, calcium binding, 46 473, 474, 477 Fibulin-I, calcium binding, 46 473 Field desorption mass spectroscopy, 28 6, 21 Field effects, of astatophenols, 31 66 Fine structure, 13 193-204 Fingerprinting of polymetalates, 19 246-248 Finite perturbation theory, 22 211, 212 First transition series, substitution, transferrins, 41 423 26... 

These conclusions can be obtained on the nonrelativistic level, and it is possible in theory to practice proton and electron spin resonance without permanent magnets, at much higher resolution, without the need for very high homogeneity, and with a novel chemical shift pattern, or spectral fingerprint, determined by a site-specific molecular property tensor, to be described later in this section. 

The preceding estimate is based on one-fermion theory, so the observed resonance frequency in a fermion beam may be different as a result of fermion-fermion interaction. Therefore, it is strongly advisable that I be tunable over a wide range to search for the actual resonance pattern. The same experiment can then be repeated in a proton, atomic or molecular beam and the RFR effect should be // 2-dependent with a pattern of resonance determined by the novel chemical shift factor Spin-spin interaction between fermions would split the spectrum as in ordinary NMR, but the RFR fingerprint would be unique. 

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