Browsing Division of Chemical Sciences by Subject "Density Functional Theory (DFT)"
Now showing items 1-3 of 3
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Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions
(2018-08-11)Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, ... -
Addressing the Challenges in Designing of Efficient Thermoelectric Materials
Thermoelectric materials offer applications in conversion of waste heat to useful electrical energy and are promising sources of renewable energy. To use a material efficiently in thermoelectric application it is necessary ... -
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, ...