Browsing Solid State and Structural Chemistry Unit (SSCU) by thesis submitted date"1998"
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Computational studies of the effect of confinement in Zeolitic cavities on the diffusion of monatomic Sorbates and the melting characteristics of Argon Clusters
The present chapter has attempted to study the temperature dependence of the levitation effect. It has been shown that this effect is most pronounced at lower temperatures and decreases in intensity at higher temperatures. ... -
Density matrix renormalization group studies of low-dimensional magnetic systems and conjugated polymers
To conclude, we have performed symmetrized DMRG calculations on the extended Hubbard–Peierls model. We have presented the dependences of exciton binding energy both on alternation ? and nearest-neighbor interaction parameter ... -
Theoretical and computational studies of solvent and vibrational dynamic effects on electron transfer reactions and overtone vibrational dephasing in liquids
This thesis consists of two parts. In the first part, a detailed theoretical study of the effects of ultrafast polar solvent modes and the intramolecular vibrational modes on electron transfer reaction (E T R ) is ... -
Theortical studies of polar solvation dynamics, ionic mobility, solute diffusion and activated barrier crossing dynamicsin dense liquids
There are several features of this chapter that are new. The self-motion of the probe solute has been incorporated here for the first time and studied systematically. The theoretical approach captures quite successfully ...