GLOB model

Time-Dependent Approach for Study of Complex Systems in Solution GLOB Model... 

In this chapter, we focus on the most important methodological features of the vibrational and electronic treatment by a time-dependent approach. Then, we give a brief sketch of the nonperiodic GLOB model. A list of illustrative applications is discussed in Section 11.3. Regarding the IR and vibrational analysis, we choose two important benchmark systems for the polypeptides and ions in solution, namely, A-methyl-acetamide and Zn(II) in aqueous solution. Further, optical absorption spectra are illustrated for a solvatochromic shift prototype of the carbonyl n —> ti transition (acrolein) and for an extended system, such as liquid water. Finally, we consider the characterization of the phosphorescence emission spectroscopy involving the acetone molecule in the electronic triplet state. Concluding remarks and perspectives are sketched in Section 11.4. 

In this framework, a generalization of a hybrid explicit/implicit solvation model for the treatment of polarizable molecular systems at different levels of theory has been recently proposed by our group, the so-called GLOB model [33, 34]. Such a... 

Figure 11.1 Graphical representation of solute olvent system simulated using GLOB models. The explicit system is embedded into a spherical cavity of a dielectric continuum.

Sanchez E, Gallardo C, Gaertner MA, Arribas A, Castro M (2004) Future climate extreme events in the Mediterranean simulated by a regional climate model a first approach. Glob Planet Change 44 163-180... 

When Rgdiffusion coefficient, Df. is described by the Zimin Model (Doi and Edwards, 1986). 

Baisden W. T., Amundson R., Brenner D. L., Cook A. C., Kendall C., and Harden J. W. (2002) A multi-isotope C and N modeling analysis of soil organic matter turnover and transport as a function of soil depth in a California annual grassland chronosequence. Glob. Biogeochem. Cycles, 16(4), 1135, doi 10.1029/2001/GB001823, 2002. 

Archer D. (1996b) A data driven model for the lysocline. Glob. Biogeochem. Cycles 10, 511—526. 

Archer D. E., Morford J. L., and Emerson S. R. (2002) A model of suboxic sedimentary diagenesis suitable for automatic tuning and gridded global domains. Glob. Biogeochem. Cycles 16, 10.1029/2000BG001288. 

Kasting J.F. (1991) Box models for the evolution of atmospheric oxygen an update. Palaeogeogr. Palaeoclimatol. Palaeoecol. Glob. Planet. Change Sect. 91, 125—31. 

Rau G.H., Riebesell U., Wolf-Gladrow D. (1997) C02aq-de-pendent photosynthetic 13C fractionation in the ocean a model versus measurements. Glob. Biogeochem. Cycles 11, 267-78. 

Middelburg, J.J., Soetaert, K., Herman, P.M.J. and Heip, C.H.R., 1996a. Denitrification in marine sediments A model study. Glob. Biogeochem. Cycles, 10, 661-673. 

Wallmann, K., 2003. Feedbacks between oceanic redox states and marine productivity a model perspective focused on benthic phosphorus cycling. Glob. Biogeochem. Cycles, 17, 1084, doi 10.1029GB001968. 

Gabric, A. et al. (2001) Modeling the biogeo-chemical cycle of dimethylsulfide in the upper ocean a review. Chemosphere Glob. Change Sci. 3, 377-392... 

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