Advanced Molecular Theories

William W. Graessley, Entan ed Linear, Branched and Network Polymer Systems — Molecular Theories , Advances in Polymer Science, 47, Springer-Verlag, 1982, pp 67-116. 

Although the basic concept of macromolecular networks and entropic elasticity [18] were expressed more then 50 years ago, work on the physics of rubber elasticity [8, 19, 20, 21] is still active. Moreover, the molecular theories of rubber elasticity are advancing to give increasingly realistic models for polymer networks [7, 22]. 

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

Which technologies have advanced our understanding of atomic and molecular theory, and how have those theories contributed to the development of other technologies and products ... 

Recently Pace and Datyner (12) advanced a molecular theory of diffusion that correlates the diffusion of gases in a polymeric matrix with the cooperative motions of the polymer chains. The theory proposes that the diffusant molecule can move... 

I agree with Gubbins that the future advancement in our understanding will come through the interplay of molecular theory, computer simulation, and experimentation (Fig. 1). The rapidly increasing speed and memory capacity of computers enable the simulation of more realistic molecular systems and the solution of more rigorous molecular theories. 

The focus then shifts to the delocalized side of Fig. 1.1, first discussing Hartree-Fock band-structure studies, that is, calculations in which the full translational symmetry of a solid is exploited rather than the point-group symmetry of a molecule. A good general reference for such studies is Ashcroft and Mermin (1976). Density-functional theory is then discussed, based on a review by von Barth (1986), and including both the multiple-scattering self-consistent-field method (MS-SCF-ATa) and more accurate basis-function-density-functional approaches. We then describe the success of these methods in calculations on molecules and molecular clusters. Advances in density-functional band theory are then considered, with a presentation based on Srivastava and Weaire (1987). A discussion of the purely theoretical modified electron-gas ionic models is... 

Recent Advances in Relativisitic Molecular Theory, eds. K. Hirao and Y. Ishikawa, World Scientific Publishing, Singapore, 2004 ... 

Woolley, R. 1976. Quantum Theory and Molecular Structure. Advances in Physics 25 27-52. 

Recent advances in electronic structure theory achieved in our group have been reviewed. Emphasis is put on development of ab initio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. 

W. H. Miller, Classical-limit quantum mechanics and the theory of molecular collisions, Advances in Chemical Physics XXV (I. Prigogine and S. A. Rice, eds.), Wiley, New York, 1974, p. 69. 

These principles indicate the lines which will be followed in the correlation of chemical reactions. Thermodynamic relations will be considered only secondarily. Molecular and atomic chemistry, and in general, kinetic relationships will be the keynote of the explanations advanced. The atomic and molecular theories together with valence conceptions form the foundations. Reaction velocities are the important features in considering chemical reactions and the course these may take under given conditions. It is impossible to treat of a reaction velocity without treating... 

Whereas Kekule disposed of complex compounds by banishing them to the limbo of molecular compounds , other chemists developed highly elaborate theories to explain their constitution and properties. The most successful and widely accepted of such pre-Wemer theories was the chain theory,advanced by Christian Wilhelm Blomstrand (1826-1897) and developed by Sophus Mads Jorgensen (1837—1914). Although Werner s ideas eventually triumphed, this did not invalidate Jorgensen s observations. On the contrary, his experiments have proven completely reliable and provided the experimental foundation not only for the Blomstrand—Jorgensen chain theory but also for Werner s coordination theory. 

Kaldor E, Eliav E, Landau A (2004) In Hirao K, Ishikawa Y (eds) Recent advances in relativistic molecular theory. World Scientific, Singapore, p 283... 

Most, perhaps all of the odor theories advanced so far made the assumption that the transcription of structureil information encoded in the stimulant molecule into an odor information pattern is an integral process One odorivector (AMOORE, 2) interacts with one receptor site and this interaction resvilts in transcription of all structural components simviltaneously into their corresponding informational modalities. However, observation tells us that olfactory information is inherently complex Ambergris for instance is described (OHLOFF, 3) by six distinctly different notes. This would imply that in an integral process of the periphersil molecular interaction one single neuron has to detect at least six different profiles with six different receptor sites and project the informational modalities intact to the higher centers. 

MORE ADVANCED MOLECULAR THEORIES 4.4.1 The Constrained Junction Model... 

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