Computer molecular theories

Pratt L 1997 Molecular theory of hydrophobic effects Encyclopedia of Computational Chemistry... 

Hilbers P A J and Esselink K 1992 Parallel molecular dynamics Parallel Computing From Theory to Sound Praotloe ed W Joosen and E Mllgrom (Amsterdam lOS Press) pp 288-99... 

In this paper, we report recent progress made In our laboratory In using molecular theory and computer simulation to understand the structure, flow and transport of fluids confined by planar solid walls separated by a few molecular diameters. 

Hirao, K. and Ishikawa, Y. (eds) (2004) Recent Advances in Relativistic Molecular Theory, in Recent Advances in Computational Chemistry, Vol. 5, World Scientific, London. 

Molecular beam experiments and also computed dynamical theories for some reactions have shown that cross section o varies with as shown in Fig. 9.7. 

Recapitulating the foregoing discussion, it is clearly not our opinion that solution experiments appear to be inadequate for the purpose of comparison with molecular theories. However, we want to point out that due to the evident shortcomings of present theoretical and computational facilities a distinct scepticism is necessary in order to avoid the production of meaningless data. Of course, the solution experiments remain the main source of information, the data of which must be explained by theory. At the present stage of knowledge it is only possible to pick out selected properties of solutions which can be described satisfactorily on a molecular basis. For instance, referring to Frank and Wen s model of solvation shells W, the structure of the inner shell should not be modified too much by... 

In such cases it is reasonable to step down to the molecular level of these materials and to think of a conjecture that many of the condensed materials properties may actually be connected to the properties of the individual macromolecules. Pursuing this idea one may follow two approaches. The first consists of molecular modeling of structures on a computer and simulating the material properties of interest. Alternatively, attempts can be made to set up a rigorous basic molecular theory. 

J. Oddershede Introductory Polarization Propagator Theory., in G. H. F. Diercksen and S. Wilson (eds.) Methods in Computational Molecular Physics. D. Reidel Publishing Company, Dordrecht, pp 249—268 (1983). 

An overview of the basic principles of DFT, advantages and disadvantages as well as comparison to using molecular orbital simulations can be found in the text Essentials of Computational Chemistry Theories and Models ... 

Most attention has been focused on the computation of Eeiec, because even fairly modest levels of theory can compute molecular geometries and vibrational frequencies sufficiently accurately to give good ZPVEs and thermal contributions, particularly if the frequencies are scaled by an appropriate factor (see Section 9.3). The simplest approach to improved feiec estimation is to scale it as a raw value as well, and tliis is the formalism implicit in the PCI-80 and SAC methods described in Section 7.7.1. 

Still within continuum solvation models, Wang et al. [5] have used an ab initio SCRF Onsager model to compute vibrational frequencies at different levels of the ab initio QM molecular theory, the G-COSMO model has been used by Stefanovich and Truong to calculate vibrational frequencies at the DFT level [6], and the multipole SCRF model, developed by the group of Rivail, has been extended to the calculation of frequency shifts at the HF, MP2 and DFT levels, including nonequilibrium effects [7],... 

Because of its computational efficiency and good results for molecular properties, notably structural parameters, the MP2 level of theory is one of the most popular methods to include correlation effects on computed molecular properties. The other widely applied method is the density functional method, which will be introduced later. 

Moszynski R, Wormer PES, Van derAvoird A (2000) Symmetry adapted perturbation theory applied to the computation of intermolecular forces. In Bunker PR, Jensen P (eds) Computational molecular spectroscopy, Wiley, New York, pp69-109... 

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