Ab-initio and thermodynamic study of 123I-MIBG and 76Br-MBBG : choosing an effective tracer and theoretical study of the binding mechanism of 1-allyl 2-Thiourea as a functional monomer of Methyl Nitrate template
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The study of mechanisms of reactions, how molecules bind, reaction energetics, and thermochemistry of chemical reactions is possible computationally. This is because computational methods are well able to help understand and also describe the dynamics of chemical bonding -- forming and breaking of chemical bonds. Hence, it becomes very important to have Quantum Chemical methods that are best able to provide approximations as to exactly what happens in a chemical system. Quantum Mechanics provides the language through which these methods of approximations can be best understood. This chapter will focus, essentially, on the methods of theory that drive Quantum Chemistry home. The Electronic Schrodinger's Equation, which is the foundation upon which all methods of theory were developed, will also be discussed.
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M.S.