Self-consistent field model

Meijer, L. A., Leermakers, F. A. M. and Lyklema, J. (1999). Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous systems. Cyclic and branched foreign molecules in dimyristoylphosphatidylcho-line membranes, J. Chem. Phys., 110, 6560-6579. 

Leermakers, F. A. M., Rabinovich, A. L. and Balabaev, N. K. (2003). Self-consistent field modeling of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to molecular dynamics simulations, Phys. Rev. E, 67, 011910. 

Dickinson, E. Pinfield, V.J., Horne, D.S., Leermakers, F.A.M. (1997). Self-consistent-field modelling of adsorbed casein interaction between two protein-coated surfaces. Journal of the Chemical Society, Faraday Transactions, 93, 1785-1790. 

During this period, accurate solutions for the electronic structure of helium (1) and the hydrogen molecule (2) were obtained in order to verify that the Schrodinger equation was useful. Most of the effort, however, was devoted to developing a simple quantum model of electronic structure. Hartree (3) and others developed the self-consistent-field model for the structure of light atoms. For heavier atoms, the Thomas-Fermi model (4) based on total charge density rather than individual orbitals was used. 

The Self-Consistent-Field model of Scheutjens and Fleer 5.36... 

Canonical ensemble 60 Cartesian components 4 Cartesian Gaussian-type orbitals 161 CASSCF (Complete Active Space Self Consistent Field) model 205 cc-pVDZ (Correlation-consistent Basis Sets) 175, 201 Centrifugal effects 276 Charge element 15 Choice of origin 297... 

Shubin V, Linse P. Self-consistent field modeling of polyelectrolyte adsorption on charge-regulating surfaces. Macromolecules 1997 30 5944—5952. 

The conformations of the molecules in the polymer layer and the resulting steric interaction energy can be calculated by means of a numerical self-consistent field model. The free energy of the polymer layers then is minimized by considering all possible conformations (including adsorbed segments) of the chains. We will not discuss the theory because it can rarely... 

Finally, Ehrenreich and Cohen showed that the perturbed self-consistent-field model of a many-electron system in interaction with an electromagnetic field is equivalent to the RPA of Bohm and Pines. 

Self-Assembled Structures of Amphiphilic Ionic Block Copolymers Theory, Self-Consistent Field Modeling and Experiment... 

Self-Consistent Field Modeling of Micelle Formation. 101... 

Most theoretical studies of SPB are based on modifications to the Daoud-Cotton model for star polymers that predicts that the central core will be smroimded by radial chains of space-filling blobs, resulting in a power law decay for the polymer volirme fraction, ip r) r , where a is determined by the solvent quality. Self-consistent field models have been used to quantify polymer bmsh behavior and interactions between them. In this case, Dan and Tirrell numerically solved the Dolan-Edwards self-consistent field equations in the vicinity of a spherical grafting surface. More recently, Dukes et have demonstrated by DLS measurements that the height of a spherically grafted polymer bmsh transitions from an intermediate h dependence in the concentrated polymer... 

A theoretical investigation of the phase behavior of model analogues of polymer-clay nanocomposites has been conducted (39). Combining a self-consistent field model with density functional theory, the investigation underlines... 

Hanagandi, V. Ploehn, H., and Nikolaou, M., Solution of the self-consistent field model for polymer adsorption by genetic algorithms, Chem. Eng. Sci.. 51(7), 1071-1078(1996). 

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