Alignment dependence

The second line results from the first, because 0 and A are independent a priori, whereas the score of the alignment A depends on A, and the likelihood of the sequences, given the alignment, depends only on the scoring matrix 0. 

An applied electrical field causes an alignment of polar HF molecules. The extent of alignment depends on the magnitude of the dipole moment. 

The use of receptor-dependent (RD) QSAR adds to the QSAR model through the inclusion of ligand-receptor interactions. 5D-QSAR is unique because it mimics the binding site of the receptor (constructed from experimental data or random placement of physicochemical properties) to aid in the construction of an optimal QSAR model and to aid in the construction of a pharmacophore, yet is also alignment dependent. The FEFF 3D-QSAR method is a true RD-QSAR method using the solved 3D structure of the receptor in the calculation of ligand-receptor interaction values. 

The first thing we need to consider when discussing the NMR effect is why equation (4.1) contains the term B ff rather than B. This is called the chemical shift effect, and to understand this key aspect of NMR spectra we need to consider what happens when we place our NMR sample in a magnetic field. The atomic nuclei in our sample adopt one of a number of possible alignments, depending upon their spin. We also, however, have to... 

The other route applies when the reactivity of laser-excited species is to be studied. It is then possible to polarize the excited orbital and observe how this polarization affects the dynamics of the reaction. This was first demonstrated by observing the alignment-dependent chemiluminescence in reactions of aligned Ca(4s4p P) with halogen-containing molecules [224, 225]. This work will serve to rationalize the branching to chemiluminscence observed in reactions induced in van der Waals complexes (see Section 2.6.1). It has been extended very recently to other molecular reactants [196]. 

First, all molecules or particles rotate in a shear flow, but if they are not precisely spherical, the flow causes an orientation aligned in the direction of the flow to last for a longer time than orientation perpendicular to the flow (Section 5.1.1). This implies that average flow disturbance, and thereby viscosity, is smaller. The alignment depends on the rate of rotary diffusion of the particles in relation to the magnitude of the shear rate. The rotary... 

Describing the compounds with molecular interaction fields (MIFs) leads to the class of alignment dependent approaches, often termed 3D-QSAR [54,55]. Here... 

A variety of triphenylene and phthalocyanine DLCs has been aligned in micron scale channels created using SU8 photoresist and filled by capillary action [194]. It has been shown that the alignment depends on the nature of the LC and on the width of the channel. In all cases, the columns director lies in plane and across the channels as revealed by POM studies (Fig. 7.15). 

The ratio of nuclei in the alignments depends on the Boltzmann factor where k is Boltzmann s... 

On the other hand, the reaction Ca(4p Pi) - - CI2 shows a different behaviour, since both the B S and A n states are favoured by a perpendicular alignment, the latter state in particular. This can be understood from the increased symmetry of the system resulting in an alignment dependence of the outer harpooning, in particular in a Cav geometry of approach. 

GENERAL PICTURE OF ALIGNMENT-DEPENDENT ENERGY TRANSFER... 

Reactive channels are available and are exothermic for all of the molecular collision partners tested, a fact which is expected to play a significant role in the alignment-dependence of the energy transfer process. The lack of an alignment effect for many of the molecules may be due to the competition between the desired energy transfer process and reactive events. A strong collision that involves a deeply attractive, reactive potential surface is much more likely to cause a loss of the initial orbital alignment, even if reaction does not occur. 

---