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Full-Text Articles in Chemistry
Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers
Turning Density Functional Theory Calculations Into Molecular Mechanics Simulations : Establishing The Fluctuating Density Model For Rna Nucleobases, Christopher A. Myers
Legacy Theses & Dissertations (2009 - 2024)
Molecular mechanics (MD) simulations and density functional theory (DFT) have been the backbone of computational chemistry for decades. Due to its accuracy and computational feasibility, DFT has become the go-to method for theoretically predicting interaction energies, polarizability, and other electronic properties of small molecules at the quantum mechanical level. Although less fundamental than DFT, molecular mechanics (MM) algorithms have been just as influential in the fields of biology and chemistry, owing their success to the ability to compute measurable, macroscopic quantities for systems with tens of thousands to hundreds of thousands of atoms at a time. Nevertheless, MD simulations would …
An Entropic Approach To Dynamics, Pedro Henrique Moreira Pessoa
An Entropic Approach To Dynamics, Pedro Henrique Moreira Pessoa
Legacy Theses & Dissertations (2009 - 2024)
The present thesis deals with different aspects of probability, the method of maximum entropy, information geometry, and dynamical systems and their applications to statistical physics and complex systems. Those topics come together in the framework for dynamics termed entropic dynamics. Work on the topic was initiated by my PhD advisor Professor Ariel Caticha and many colleagues at University at Albany as a method for explaining the dynamical processes in quantum mechanics from first principles of probability theory.