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Nuclear quantum effects in gas-phase systems with large amplitude motions: A study of 2-fluoroethanol, ethylene glycol, and H3O2
This thesis explores the role of nuclear quantum effects in selected systems containing
large amplitude motion through path integral simulations. Recent works have explored
molecules with such floppy modes and examined ...
Theoretical Studies on Dynamics in Complex Systems: Binary Mixtures, Electrolyte Solutions, Nanoconfined Water, Glass Transition Phenomena, and Boltzmann’s H-function
The thesis reports theoretical and computer simulation studies of the structure and dynamics in several complex systems, namely, aqueous binary mixtures, electrolyte solutions, nanoconfined water, and glass-forming liquids ...
Analytical Results on Disorder effects on Polaritons and Barrier Crossing Problems
Disorder plays a significant role in the study of numerous fields of research in chemistry.
Whether it is a more that 80 years old classic problem like Kramers’ escape rate or the current interest in polaritons, disorder ...
Nonequilibrium dynamics and thermodynamics of some single-particle activity-induced diffusive systems
In the mesoscopic world, diffusion is a ubiquitous process and it is usually explained by the
Einstein’s theory of Brownian motion (BM). However, in the biological systems, some peculiar
dynamical behaviors are observed ...
Theoretical studies of chemical dynamics in complex systems: Nanoconfined water, microdroplets, biomolecular hydration layer, and water-mediated protein association
The thesis contains theoretical studies of the structure and dynamics in different complex systems. Depending on the systems and properties of interest we divide the thesis into five parts. In the first part, we study ...