Modelling Chemical Society

Marrink, S.J. and Tieleman, D.P. Perspective on the Martini model. Chemical Society... 

Siepmann J L S Karaborni and B Smit 1993a. Vapor-Liquid Equilibria of Model Alkanes. Journal oft American Chemical Society 115 6454-6455. 

Modeling the Hydrogen BondO. A. Smith, Ed., American Chemical Society, Washington (1994). 

Schere, K. L., and Demerjian, K. L., A photochemical box model for urban air quality simulation, in "Proceedings of the Fourth Joint Conference on Sensing of Environmental Pollutants." American Chemical Society, Washington, DC, 1978, pp. 427-433. 

FIGURE 22.3 Experimental points for polystyrene standards in THF and three OTHdC columns (O, 1.342 fjLm, , 0.862 jum and O, 0.630 tm) with theoretical curves according to the modified BG model. (Reprinted with permission from Ref. 7. Copyright 1986 American Chemical Society.)... 

What the authors did was to combine a MM potential for the solvent with an early (MINDO/2) quantum-mechanical model for the solute. Perhaps because of the biological nature of the journal, the method did not become immediately popular with chemists. By 1998, such hybrid methods had become sufficiently well known to justify an American Chemical Society ACS Symposium (Gao and Thompson, 1998). 

Figure 2.37 Models for the metal-metal bonding in Rh2(02CR)4. (a) corresponds to a singlebond (b) corresponds to a triple-bond model in which there is a greater interaction between the rhodium 4d orbitals than between the 4d and 5s, 5p manifolds. (Reprinted with permission from J. Am. Chem. Soc., 1981, 103, 364. Copyright (1981) American Chemical Society.)...

Figure 8.13 DSC data for model polyethylene with a methyl group on every 21st carbon. [Reproduced with permission from Macromolecules, 33, 3781-3794, 2000. Copyright 2000, American Chemical Society.]...

Figure 5.55. (a) CuJ4 cluster used to model the Cu(100) surface. Oxygen has been adsorbed on the central 4-fold hollow site, (b) Pt25 cluster used to model the Pt(111) surface. Oxygen has been adsorbed on the central 3-fold hollow site. The position of the adsorbed ions (or point charges) is also shown.83,84 Reprinted with permission from the American Chemical Society. 

Krueger, H.W. and Sullivan, C.H. 1984 Models for carbon isotope fractionation between diet and bone. In Tumland, J.R. and Johnson, P.E., eds.. Stable Isotopes in Nutrition. Washington D.C, American Chemical Society Symposium Series, No. 258 205-220. 

Fig. 6.2 The Ni(ll)-Gly-Gly-His complex and the molecular model of Ni(ll)-Pro-Lys-His bound to the minor groove of an A-T-rich region of B-form DNA. (Reprinted from [12] with permission from the American Chemical Society)...

FIG. 24 Monolayer G-LE coexistence conditions from the simulations of Siepmann et al. (Ref. 369) on a pentadecanoic acid model using Gibbs ensemble Monte Carlo simulation. The filled circles are the simulation results. Experimental results are also shown from Ref. 370 (triangles), Ref. 14 (squares), and Ref. 15 (diamonds). (Reproduced with permission from Ref. 369. Copyright 1994 American Chemical Society.)... 

FIG. 17 Generalized model of multiphase media. (Reprinted with permission from Ref. 215, Copyright 1998, American Chemical Society.)... 

Tanford, C, Theory of Protein Titration Curves. 11. Calculations for Simple Models at Low Ionic Strength, Journal of the American Chemical Society 79, 5340, 1957. 

D.A. Rudd, L.A. Apuvicio, J.E. Bekoske and A.A. Trevino, The Microkinetics of Heterogeneous Catalysis (1993), American Chemical Society, Washington DC]. Ideally, as many parameters as can be determined by surface science studies of adsorption and of elementary steps, as well as results from computational studies, are used as the input in a kinetic model, so that fitting of parameters, as employed in Section 7.2, can be avoided. We shall use the synthesis of ammonia as a worked example [P. Stoltze and J.K. Norskov, Phys. Rev. Lett. 55 (1985) 2502 J. Catal. 110 (1988) Ij. 

Fig. 6.3 Cluster model structure for Ru99Se54 showing the selenium bonding onto the ruthenium clusters (a) with a statistical distribution (b) with an ordered positioning. (Adapted with permission from [24]. Copyright 2009, American Chemical Society)...

Figure 4. TEM images of the (a) Pt cubes, (b) Pt cuboctahedra, and (c) Pt octahedra. Inset images are corresponding HRTEM images and ideal structural models [15]. (Reprinted from Ref. [15], 2005, with permission from American Chemical Society.)...

W.J. Popendorf, Advances in the unified field model for reentry hazards, in Dermal Exposure Related to Pesticide Use Discussion of Risk Assessment, ed. R.C. Honeycutt, G. Zweig, and N.N. Ragsdale, ACS Symposium Series 273, American Chemical Society, Washington, DC, pp. 323-340 (1985). 

FIG. 8 Proposed model of the transfer of a hydrophilic ion across the O/W interface. The illustration shows the transfer of Na+ from W to NB as a typical example. (From Ref 46. Copyright 1997 American Chemical Society.)... 

FIG. 8 Contour plot of percentage error in the rate constant that results from analyzing data in terms of the constant-composition model, rather than the full diffusion model. The data are for a tip-ITIES separation, d/a = 0.1, with a range of K and values. (Reprinted from Ref. 49. Copyright 1999 American Chemical Society.)... 

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