Global ETD Search

31	Theoretical studies of mononuclear non-heme iron active sites Bassan, Arianna January 2004 (has links) The quantum chemical investigations presented in this thesis use hybrid density functional theory to shed light on the catalytic mechanisms of mononuclear non-heme iron oxygenases, accommodating a ferrous ion in their active sites. More specifically, the dioxygen activation process and the subsequent oxidative reactions in the following enzymes were studied: tetrahydrobiopterin-dependent hydroxylases, naphthalene 1,2-dioxygenase and α-ketoglutarate-dependent enzymes. In light of many experimental efforts devoted to the functional mimics of non-heme iron oxygenases, the reactivity of functional analogues was also examined. The computed energetics and the available experimental data served to assess the feasibility of the reaction mechanisms investigated. Dioxygen activation in tetrahydrobiopterin- and α-ketoglutarate-dependent enzymes were found to involve a high-valent iron-oxo species, which was then capable of substrate hydroxylation. In the case of naphthalene 1,2-dioxygenase, the reactivity of an iron(III)-hydroxperoxo species toward the substrate was investigated and compared to the biomimetic counterpart. quantum chemistry enzyme catalysis iron enzymes Quantum chemistry Kvantkemi
32	Applications of modern valence bond theory to small molecules Clarke, John Nicholas January 1995 (has links) No description available. 539.7 Quantum chemistry; Spin-coupling
33	Reduced density matrices and stochastic quantum chemistry Overy, Catherine Mary January 2014 (has links) No description available. 540 Density matrices ; Quantum chemistry
34	A quantum chemical perspective on the homogeneous electron gas Shepherd, James John January 2013 (has links) No description available. 540 Electron gas ; Quantum chemistry
35	Theoretical studies of electronic states of simple polyatomic molecules Part I, Gaussian expansion of wavefunctions; Part II, Magnetic interactions in the triplet state of glyoxal Whitten, Jerry Lynn 08 1900 (has links) No description available. Quantum chemistry Wave mechanics Molecules
36	AB initio calculation of vibration frequencies, infrared intensities, and structures for: H₄+, LI₂H₂+ and LI₄+, and deuterated analogs : AB initio study of potential surface for decomposition of H₄ cluster derived from charge neutralization of H₄+Ion : AB initio study of the structures and vibrational frequencies of CF₄-and CF₃CL- Pan, Zhifang 08 1900 (has links) No description available. Vibration Quantum chemistry Molecular structure
37	A physical interpretation of the He-He interaction by partitioning of the associated density matrices Frystak, Ronald Wayne January 1968 (has links) Typescript. / Thesis (Ph. D.)--University of Hawaii, 1968. / Bibliography: leaves 142-143. / vi, 143 l graphs, tables Quantum chemistry Chemical bonds Helium
38	Quantum perspectives on physical and inorganic chemistry Grimes-Marchan, Thomas V. Cundari, Thomas R., January 2007 (has links) Thesis (Ph. D.)--University of North Texas, Dec., 2007. / Title from title page display. Includes bibliographical references.
39	Spectral and orbital based analyses of interactions in some biomolecules / Saha, Saumitra. January 2008 (has links) Thesis (Ph. D.)--Swinburne University of Technology, Centre for Molecular Simulation - 2008. / Dissertation submitted in fulfilment of requirements for the degree Doctor of Philosophy, Centre for Molecular Simulation, Swinburne University of Technology, 2008. Typescript. Includes bibliographical references (p. 188-218).
40	A full-dimensional quantum Monte Carlo study of H5O2+ Cho, Hyung Min, January 2004 (has links) Thesis (Ph. D.)--Ohio State University, 2004. / Title from first page of PDF file. Document formatted into pages; contains xii, 88 p.; also includes graphics (some col.). Includes bibliographical references (p. 83-88). Available online via OhioLINK's ETD Center Monte Carlo method. Quantum chemistry.

Search results