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Physical Sciences and Mathematics Commons™
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Full-Text Articles in Physical Sciences and Mathematics
From Small Molecules To Infinite Crystals: Probing Noncovalent Interactions Through Vibrational Spectroscopy, Sadisha Nanayakkara
From Small Molecules To Infinite Crystals: Probing Noncovalent Interactions Through Vibrational Spectroscopy, Sadisha Nanayakkara
Chemistry Theses and Dissertations
During my four years in the CATCO group supervised by Dr. Kraka, I have been exposed to various topics targeted to address a multitude of chemical problems, broadening our knowledge of modern chemistry research as we know it. In undertaking the age-old problem of understanding the nature of chemical bonding, I could modestly contribute with my work, using in-house tools based on vibrational spectroscopy.
First part of my dissertation is focused on inventing new methods and tools to efficiently investigate chemical bonding, followed by the study of some non-covalent interactions, imperative in catalysis and solid-state chemistry. This includes analysis of …
Quantum Chemical Investigation Of Novel Noncovalent Interactions Utilizing Vibrational Spectroscopy, Seth Francis Yannacone
Quantum Chemical Investigation Of Novel Noncovalent Interactions Utilizing Vibrational Spectroscopy, Seth Francis Yannacone
Chemistry Theses and Dissertations
Theoretical/computational methods have been utilized to investigate a diverse array of questions currently at the forefront of modern chemistry research. The focus of this work is Local Vibrational Mode (LVM) Theory, originally formulated by Konkoli and Cremer, and under continuous development by the CaTcO research group. Derived from LVM theory, local stretching force constants (ka) represent physically meaningful measurements of chem- ical bond strength. Decomposition of normal vibrational modes into LVM contributions, also called characterization of normal modes (CNM), is another powerful manifestation of LVM theory; most notably when applied to the analysis of theoretical/experimental IR/Ra- man spectra. Recent developments …