Molecular dynamics processing

Rapaport D C 1991 Multi-million particle molecular dynamics processing Comput. Phys. Commun. 62 217-28... 

All of the methods for designing laser pulses to achieve a desired control of a molecular dynamical process require the solution of the time-dependent Schrodinger equation for the system interacting with the radiation field. Normally, this equation must be solved many times within an iterative loop. Different possible approaches to the solution of these equations are discussed in Section V. 

Besides its practical importance, photodissociation — especially of small polyatomic molecules — provides an ideal opportunity for the study of molecular dynamics on a detailed state-to-state level. We associate with molecular dynamics processes such as energy transfer between the various molecular modes, the breaking of chemical bonds and the creation of new ones, transitions between different electronic states etc. One goal of modern physical chemistry is the microscopical understanding of molecular reactivity beyond purely kinetic descriptions (Levine and Bernstein 1987). Because the initial conditions can be well defined (absorption of a single monochromatic photon, preparation of the parent molecule in selected quantum states), photodissociation is ideally suited to address questions which are unprecedented in chemistry. The last decade has witnessed an explosion of new experimental techniques which nowadays makes it possible to tackle questions which before were beyond any practical realization (Ashfold and Baggott 1987). 

Molecular-dynamical processes at sub-zero temperatures appear interesting for a number of reasons 1) some biological reactions including electron transfer were found to occur at low temperatures 2) cryoprotection of proteins and enzymes against denaturation and... 

Fig. 8.1. Three major categories of molecular dynamic processes or reactions that can be analyzed by FCS. (a) Reactions that lead to a significant [15] change in the translational diffusion coefficient of the fluorescent reaction partner, (b) Molecular dynamic processes or reactions that change the fluorescence brightness of the studied molecules, (c) Spectral cross-correlation [16], e.g., of reaction partners labeled with green (G) and red (R) emitting fluorophores that upon association move in concert and generate correlated fluctuations in the green and red emission range...

H. Nakamura, What are the basic mechanisms of electronic transitions in molecular dynamic processes , Int. Rev. Phys. Chem. 10 123 (1991). 

The dynamics of a system may be simplified as the movements of each of its atoms. If the velocities and the forces acting on atoms can be quantified, then their movement may be simulated. During the molecular dynamics process, the initial condition is specified by the analytical expression for the potential energy of a molecular system that includes coordinates, energies, and a set of velocities for each atom. Then, a force is applied on each atom, which is described by Newton s equation of motion (Eq. 3.10) ... 

First dielectric measurements on FLC polymers for the different relaxation processes were teported [117,118], but values of the dklectric anisotropy have not been reported yet Evidence has been given that collective and molecular dynamic processes in FLC polymeric systems are comparable with LMM FLCs [117]. 

Adams ef al. also reported a number of interesting molecular dynamic processes for Ru-Pt clusters. The cluster [Ru5Pt(/i6-G)(PMe2Ph)(CO)i5] was shown to undergo facile intramolecular phosphine ligand exchange between a... 

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