Molecule definition

While the concept of purity is rather straightforward for small molecules, definition of purity for a protein product can be difficult. The difficulty in defining purity arises for several reasons 1) some products, glycoproteins in particular, exist in a... 

Then, in the absence of other molecules, definition (6) of the fuzzy membership function for points r of the space belonging to molecule Xj becomes... 

In this decade, the hardware capacity of the computer rapidly progressed with remarkable development of the software performance of the quantum chemical calculation, and we are, then, able to perform the precise calculation about the electronic state of the substances. In the present work, we, thus, intend to predict valence XPS (VXPS), IR, and NMR spectra of representative polymers (polyethylene (PE), polystyrene (PS), polymethyl methacrylate (PMMA), and polyvinyl chloride (PVC)) from the latest quantum chemical calculation using the polymer model molecules. Definitely, such spectral simulations of the polymers are performed by B3LYP/6-3lH-G(d,p) basis calculations in GAUSSIAN 09 [1], and we compare the simulated spectra with the experimental results in order to discuss the electronic states of the polymers. 

In Chap. 3, wave packet propagation could be observed for nearly all of the alkali dimer and trimer systems considered, over a rather long time compared to the wave packet oscillation period. The wave packet dynamics - a fingerprint of the excited molecule - definitely characterize the excited bound electronic state of these molecules. However, with the results on K3 (excited with A 800 nm), another phenomenon, which often governs ultrafast molecular and cluster dynamics, comes into the discussion photodissociation induced by the absorption of single photons. This photoinduced dissociation permits detailed study of molecular dynamics such as breaking of bonds, internal energy transfer, and radiationless transitions. The availability of laser sources with pulses of a few tens of femtoseconds today opens a direct, i.e. real-time, view on this phenomenon. 

Using the Molecule Definition Utility found 1 in both Metallic Crystal Structures and — Crystallography and Ceramic Crystal... 

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