of Dissertation Presented to the Graduate School of the University of Florida in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy AB INITIO DENSITY FUNCTIONAL THEORY By Igor Vitalyevich Schweigert August 2005 Chair: Rodney J. Bartlett Major Department: Chemistry Ab initio Density Functional Theory (DFT) is a new approach to the electronic structure problem that com...

Using the dominant reaction pathways method, we perform an ab initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of these systems, without resorting to an empirical representation of the molecular force field. It also allows to study rare transitions involving rearrangemen...

A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone’s Distributed Multipole Analysis. The average absol...

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