You limited your search to:

  Partner: UNT Libraries
 Department: Department of Chemistry
 Degree Level: Master's
 Collection: UNT Theses and Dissertations
1-(4, 4'-Dinitrodiphenylmethyl)-Piperidines; 1-(4-Nitrobenzyl)-and 1-(4-Nitrobenzoyl)-Piperdines

1-(4, 4'-Dinitrodiphenylmethyl)-Piperidines; 1-(4-Nitrobenzyl)-and 1-(4-Nitrobenzoyl)-Piperdines

Date: 1953
Creator: Sammons, George D.
Description: This study experiments with the methods of 1-(4, 4'-Dinitrodiphenylmethyl)-Piperidines; 1-(4-Nitrobenzyl)-and 1-(4-Nitrobenzoyl)-Piperdines.
Contributing Partner: UNT Libraries
Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation

Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation

Access: Use of this item is restricted to the UNT Community.
Date: August 2013
Creator: Fogueri, Uma
Description: In this work we address two problems in computational chemistry relevant to biomolecular modeling. In the first project, we consider the conformer space of melatonin as a a representative example of “real-life” flexible biomolecules. Geometries for all 52 unique conformers are optimized using spin-component scaled MP2, and then relative energies are obtained at the CCSD (T) level near the complete basis set limit. These are then used to validate a variety of DFT methods with and without empirical dispersion corrections, as well as some lower-level ab initio methods. Basis set convergence is found to be relatively slow due to internal C-H…O and C-H…N contacts. Absent dispersion corrections, many DFT functionals will transpose the two lowest conformers. Dispersion corrections resolve the problem for most functionals. Double hybrids yield particularly good performance, as does MP2.5. In the second project, we propose a simple DFT-based diagnostic for nondynamical correlation effects. Aλ= (1-TAE [ΧλC]/TAE[XC])/λ where TAE is the total atomization energy, XC the “pure” DFT exchange-correlation functional, and ΧλC the corresponding hybrid with 100λ% HF-type exchange. The diagnostic is a good predictor for sensitivity of energetics to the level of theory, unlike most of the wavefunction-based diagnostics. For GGA functionals, Aλ values approaching unity ...
Contributing Partner: UNT Libraries
Acetophenone Derivatives; N-Diphenylmethyl and N-Fluorenyl Piperidines

Acetophenone Derivatives; N-Diphenylmethyl and N-Fluorenyl Piperidines

Date: 1949
Creator: Middleton, William J.
Description: This thesis is a study of α-(4-aminophenylsulfonyl)-acetophenone derivatives; n-diphenylmethyl and n-fluorenyl piperidines.
Contributing Partner: UNT Libraries
Addition Reactions of Some Aromatic Aldazines

Addition Reactions of Some Aromatic Aldazines

Date: August 1954
Creator: O'Dell, Stewart
Description: The paper explores the conclusion that the addition compound was bicyclic, and that the addition of each of the two moles of cyanic acid was dependent upon the other.
Contributing Partner: UNT Libraries
The Adsorption of Radioactive Isotopes on Precipitates

The Adsorption of Radioactive Isotopes on Precipitates

Date: January 1954
Creator: Bulloch, Newman Payne
Description: This thesis concerns the investigation of radioisotopes as indicators for precipitation reactions. As a precipitate forms in the presence of a radioisotope, adsorption may take place on its surface. If this adsorption changes markedly at the stoichiometric point it will be possible to use this variation as an indicator for the reaction.
Contributing Partner: UNT Libraries
The Adsorption of Radioactive Isotopes on Specific Precipitates

The Adsorption of Radioactive Isotopes on Specific Precipitates

Date: August 1954
Creator: Yarbrough, Kenneth N.
Description: The purpose of this investigation is to reveal the effects of certain factors affecting adsorption on some specific precipitates. It is hoped that the choice of precipitate types will enable extension of the information gained here to other precipitates similar to those investigated.
Contributing Partner: UNT Libraries
Amine Derivatives of 3-chloro-5(8?)-nitro-1,4-naphthoquinone

Amine Derivatives of 3-chloro-5(8?)-nitro-1,4-naphthoquinone

Date: August 1952
Creator: Whitaker, Leroy, 1929-
Description: This work deals with the preparation of amine derivatives of 3-chloro-5(8?)-nitro-1,4-naphthoquinone which are to be tested for anti-tubercular activity by Parke, Davis and Company.
Contributing Partner: UNT Libraries
Amino Acid Complexes of Rhodium(III)

Amino Acid Complexes of Rhodium(III)

Date: August 1965
Creator: Waller, James F.
Description: This thesis will explore and study rhodium, a group VIII element that has rarely been studied.
Contributing Partner: UNT Libraries
a-Amino Alcohol Derivatives of Methyl P-Nitrophenyl Acetate

a-Amino Alcohol Derivatives of Methyl P-Nitrophenyl Acetate

Date: 1947
Creator: Prindle, Hershel B.
Description: This thesis describes the synthesis of a series of dialkylaminoalkoxy derivatives of methyl p-nitrophenylacetate for testing as anti-histamine or hay fever drugs.
Contributing Partner: UNT Libraries
An Analysis of Elementary Science Material Included in Certain Courses of Study and Text Books

An Analysis of Elementary Science Material Included in Certain Courses of Study and Text Books

Date: August 1937
Creator: Maurice, Katherine
Description: The purpose of this study is to assess the contribution of elementary science to the curriculum. The finding of the investigation summarized in table form.
Contributing Partner: UNT Libraries
FIRST PREV 1 2 3 4 5 NEXT LAST