New molecular

Parrinello M and Rahman A 1981 Polymorphic transitions In single crystals a new molecular dynamics method J. Appl. Phys. 52 7182-90... 

R. Zhou and B. J. Berne. A new molecular dynamics method combining the reference system propagator algorithm with a fast multipole method for simulating proteins and other complex systems. J. Phys. Chem., 103 9444-9459, 1995. 

Zhou R and B J Berne 1995. A New Molecular Dynamics Method Combining the Reference Sys Propagator Algorithm with a Fast Multipole Method for Simulating Proteins and Ol Complex Systems. Journal of Chemical Physics 103 9444-9459. 

Advances in fundamental knowledge of adsorption equihbrium and mass transfer will enable further optimization of the performance of existing adsorbent types. Continuing discoveries of new molecular sieve materials will also provide adsorbents with new combinations of useflil properties. New adsorbents and adsorption processes will be developed to provide needed improvements in pollution control, energy conservation, and the separation of high value chemicals. New process cycles and new hybrid processes linking adsorption with other unit operations will continue to be developed. 

New Adsorbent Materials. SihcaUte and other hydrophobic molecular sieves, the new family of AlPO molecular sieves, and steadily increasing families of other new molecular sieves (including stmctures with much larger pores than those now commercially available), as well as new carbon molecular sieves and pillared interlayer clays (PILCS), will become more available for commercial appHcations, including adsorption. Adsorbents with enhanced performance, both highly selective physical adsorbents and easily regenerated, weak chemisorbents will be developed, as will new rate-selective adsorbents. 

M. Parrinello and A. Rahman, Polymorphic transitions in single crystals A new molecular... 

New drug application (NDA), 165 New 1UPAC naming system, 177 New molecular entity (NME), number of, 164... 

However, most chemists feel there is quite a difference between these two ions. After all, H+ is unique—the proton has no electrons. Many chemists suggest that the proton attaches itself strongly to one molecule of water, forming a new molecular species, HaO+faqJ. Figure 11-5... 

Rarey M, Dixon JS. Feature trees a new molecular similarity measure based on tree matching. / Comput Aided Mol Des 1998 12 471-90. 

Bravi G, Wikel JH. Application of MS-WHIM descriptors 1. Introduction of new molecular surface properties and 2. Prediction of binding affinity data. 

Nonadiabatic transitions definitely play crucial roles for molecules to manifest various functions. The theory of nonadiabatic transition is very helpful not only to comprehend the mechanisms, but also to design new molecular functions and enhance their efficiencies. The photochromism that is expected to be applicable to molecular switches and memories is a good example [130]. Photoisomerization of retinal is well known to be a basic mechanism of vision. In these processes, the NT type of nonadiabatic transitions play essential roles. There must be many other similar examples. Utilization of the complete reflection phenomenon can also be another candidate, as discussed in Section V.C. In this section, the following two examples are cosidered (1) photochromism due to photoisomerization between cyclohexadiene (CHD) and hexatriene (HT) as an example of photoswitching molecular functions, and (2) hydrogen transmission through a five-membered carbon ring. 

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