Browsing Solid State and Structural Chemistry Unit (SSCU) by Subject "Computer Simulation"
Now showing items 1-3 of 3
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Molecular Simulations Of Temperature Induced Disorder And Pressure Induced Ordering In Organic Molecular Crystals
(2007-09-05)Crystallographically solids with well defined crystal structures are normally assumed to be highly ordered. However, it is not uncommon to find considerable degree of disorder amongst many of these crystalline substances. ... -
Structure and Dynamics of Macromolecular Solvation in Aqueous Binary Mixtures : From Polymers to Proteins
(2018-07-20)The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins ... -
Theoretical And Computer Simulation Studies Of Vibrational Phase Relaxation In Molecular Liquids
(2009-05-18)In this thesis, theoretical and computer simulation studies of vibrational phase relaxation in various molecular liquids are presented. That includes liquid nitrogen, both along the coexistence line and the critical isochore, ...