Browsing Inorganic and Physical Chemistry (IPC) by Subject "Research Subject Categories::NATURAL SCIENCES::Chemistry::Theoretical chemistry"
Now showing items 1-2 of 2
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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 ... -
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 ...