{"id":{"repo_id":"mississippi","oai_identifier":"oai:egrove.olemiss.edu:etd-1082"},"canonical_url":"https://search.dev.ndltd.org/etd/mississippi/oai:egrove.olemiss.edu:etd-1082","repository":{"repo_id":"mississippi","name":"University of Mississippi","base_url":"https://egrove.olemiss.edu/do/oai/"},"display":{"title":"On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions","abstract":"Computational quantum chemistry is a branch of chemistry that is based on quantum mechanics. In this field, chemical phenomena is represented in mathematical form and computers are used to provide numerical solutions to rigorous mathematical equations. Through this medium, the properties of atoms and molecules are calculated with high accuracy. Chapter 1 opens with a general discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviein Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are considered. Chapter 4 discusses the effects of ?-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures. The 26 toluene/(N9-methyl-)adenine model configurations constructed from protein/ligand crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 hydrocarbon/water dimer configurations are examined.","abstract_html":"Computational quantum chemistry is a branch of chemistry that is based on quantum mechanics. In this field, chemical phenomena is represented in mathematical form and computers are used to provide numerical solutions to rigorous mathematical equations. Through this medium, the properties of atoms and molecules are calculated with high accuracy. Chapter 1 opens with a general discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviein Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are considered. Chapter 4 discusses the effects of ?-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures. The 26 toluene/(N9-methyl-)adenine model configurations constructed from protein/ligand crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 hydrocarbon/water dimer configurations are examined.","abstract_has_math":false,"creators":["Copeland, Kari Lorene"],"institution":null,"degree_name":"Ph.D. in Chemistry","degree_level":"Dissertation","degree_discipline":null,"degree_department":null,"school":null,"contributors":["Gregory S. Tschumper","Donald Cole","Nathan Hammer"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012-01-01T08:00:00Z","date_published":"2012-01-01T08:00:00Z","updated_at":"2026-07-24T03:05:07Z","subjects":["Ab Initio","Computational","Hydrogen Bonding","Pi Stacking","Physical Chemistry"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://egrove.olemiss.edu/etd/83","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Gregory S. 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In this field, chemical phenomena is represented in mathematical form and computers are used to provide numerical solutions to rigorous mathematical equations. Through this medium, the properties of atoms and molecules are calculated with high accuracy. Chapter 1 opens with a general discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviein Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are considered. Chapter 4 discusses the effects of ?-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures. The 26 toluene/(N9-methyl-)adenine model configurations constructed from protein/ligand crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 hydrocarbon/water dimer configurations are examined."]},{"key":"dc:title","label":"Title","values":["On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions"]}]}],"canonical_facts":{"dc:contributor":["Gregory S. Tschumper","Donald Cole","Nathan Hammer"],"dc:creator":["Copeland, Kari Lorene"],"dc:date.available":["2019-01-01T08:00:00Z"],"dc:description.abstract":["Computational quantum chemistry is a branch of chemistry that is based on quantum mechanics. In this field, chemical phenomena is represented in mathematical form and computers are used to provide numerical solutions to rigorous mathematical equations. Through this medium, the properties of atoms and molecules are calculated with high accuracy. Chapter 1 opens with a general discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviein Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are considered. Chapter 4 discusses the effects of ?-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures. The 26 toluene/(N9-methyl-)adenine model configurations constructed from protein/ligand crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 hydrocarbon/water dimer configurations are examined."],"dc:identifier":["https://egrove.olemiss.edu/etd/83"],"dc:subject":["Ab Initio","Computational","Hydrogen Bonding","Pi Stacking","Physical Chemistry"],"dc:title":["On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D. in Chemistry"]},"updated_at":"2026-07-24T03:05:07Z"}