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 Department: Chemistry
 Collection: UNT Scholarly Works
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Date: November 4, 2015
Creator: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
Description: This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Contributing Partner: UNT College of Arts and Sciences
Surface core-level binding energy shifts for MgO(100)

Surface core-level binding energy shifts for MgO(100)

Date: July 29, 2014
Creator: Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin et al.
Description: This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
Contributing Partner: UNT College of Arts and Sciences
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Date: January 29, 2013
Creator: Goerigk, Lars; Karton, Amir; Martin, Jan M.L. & Radom, Leo
Description: This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Contributing Partner: UNT College of Arts and Sciences
Recent Advances in Photoinduced Electron Transfer Processes of Fullerene-Based Molecular Assemblies and Nanocomposites

Recent Advances in Photoinduced Electron Transfer Processes of Fullerene-Based Molecular Assemblies and Nanocomposites

Date: May 8, 2012
Creator: Ito, Osamu & D'Souza, Francis
Description: This article surveys photosensitized electron-transfer processes of fullerenes hybridized with electron donating or other electron accepting molecules.
Contributing Partner: UNT College of Arts and Sciences
Buckminsterfullerene, C₆₀: Improved Synthesis, Electron Microscopy, Electron States, Anions and Related Aspects

Buckminsterfullerene, C₆₀: Improved Synthesis, Electron Microscopy, Electron States, Anions and Related Aspects

Date: August 19, 1991
Creator: Pradeep, T.; D'Souza, Francis; Subbanna, G.N.; Krishnan, V. & Rao, C.N.R.
Description: This article describes the synthesis and characterization of C₆₀, by means of electron microscopy, electron states, cyclic voltammetry and other techniques.
Contributing Partner: UNT College of Arts and Sciences
Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point

Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point

Date: April 2, 2014
Creator: Dhoubhadel, Mangal; Rout, Bibhudutta; Lakshantha, Wickramaarachchige J.; Das, Sushanta K.; D'Souza, Francis; Glass, Gary A. et al.
Description: This paper investigates the synthesis of Ag NCs in Si(100) substrate by implanting multiple energies and fluences of Ag ions and subsequent thermal annealing.
Contributing Partner: UNT College of Arts and Sciences
Chloring e6 Sensitized Photovoltaic Cells: Effect of Co-Adsorbents on Cell Performance, Charge Transfer Resistance, and Charge Recombination Dynamics

Chloring e6 Sensitized Photovoltaic Cells: Effect of Co-Adsorbents on Cell Performance, Charge Transfer Resistance, and Charge Recombination Dynamics

Date: June 17, 2015
Creator: Lightbourne, Sherard K.S.; Gobeze, Habtom B.; Subbaiyan, Navaneetha K. & D'Souza, Francis
Description: This article investigates the effect of dye-aggregation-preventing co-adsorbents, cholic acid and deoxycholic acid, on the performance of dye-sensitized solar cells constructed using a metal-free sensitizer, chlorin e6 adsorbed onto TiO₂ surface.
Contributing Partner: UNT College of Arts and Sciences
Singlet Quenching of Tetraphenylporphyrin and its Metal Derivatives by Iron(III) Coordination Compounds

Singlet Quenching of Tetraphenylporphyrin and its Metal Derivatives by Iron(III) Coordination Compounds

Date: January 6, 1990
Creator: D'Souza, Francis & Krishnan, V.
Description: This article reports on the singlet quenching of 5, 10, 15, 20-tetraphenylporphyrin (H₂TPP) and its magnesium(II) and zinc(II) derivatives (MgTPP and ZnTPP) by a series of iron(III) coordination compounds bearing different ligand systems.
Contributing Partner: UNT College of Arts and Sciences
Comments Concerning Solvent Effects on Chemical Processes. Part 7. Quantitative Description of the Composition Dependence of the Solvent Polarity Measure ET(30) in Binary Aqueous-Organic Solvent Mixtures

Comments Concerning Solvent Effects on Chemical Processes. Part 7. Quantitative Description of the Composition Dependence of the Solvent Polarity Measure ET(30) in Binary Aqueous-Organic Solvent Mixtures

Date: November 7, 1994
Creator: Acree, William E. (William Eugene); Powell, Joyce R. & Tucker, Sheryl A. (Sheryl Ann)
Description: This article critically examines a two-step solvational model for mathematically describing the spectral properties of the DImroth-Reichardt betaine dye ET in binary aqueous-organic solvent mixures.
Contributing Partner: UNT College of Arts and Sciences
Using Water-Solvent Systems To Estimate In Vivo Blood-Tissue Partition Coefficients

Using Water-Solvent Systems To Estimate In Vivo Blood-Tissue Partition Coefficients

Date: October 16, 2015
Creator: Acree, William E. (William Eugene); Derricott, Caitlin E.; Knight, Emily A. & Lang, Andrew S. I. D.
Description: This article discusses water-solvent systems for estimating in vivo blood-tissue partition coefficients.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: The Rare Earths - The Beginnings

Rediscovery of the Elements: The Rare Earths - The Beginnings

Date: Autumn 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: This article explores the rare earths, the chemically similar elements that occupy the f-block of the Periodic Table and the Group III chemical family. The articles shows the locations that certain rare earths were originally found. It also gives details on where the elements can be found currently, as well as major production areas. The cover of the Fall 2015 Hexagon journal (Vol. 106, Issue 3) features the Mountain Pass rare earth ore body in Southern California, which is mentioned in the article on pages 40-45 of the journal. A description of the photo on the cover of the journal can be found on page 38.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: The Rare Earths - The Confusing Years

Rediscovery of the Elements: The Rare Earths - The Confusing Years

Date: Winter 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: This article gives a timeline of research conducted on the rare earths, 17 elements found in the f-block and Group III chemical family of the Periodic Table. It covers discoveries made after the success of Swedish chemist, Carl Gustaf Mosander. The article describes the categorization of the rare earths that took place after Mosander's time, as well as separation techniques that developed.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: Sir Humphry Davy and the Alkalis

Rediscovery of the Elements: Sir Humphry Davy and the Alkalis

Date: Summer 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Article provides information on the history of alkalis, particularly discoveries associated with potassium and sodium. The article also gives information on Humphry Davy, the first person to prepare alkalis in elemental form.
Contributing Partner: UNT College of Arts and Sciences
20 Mule Team

20 Mule Team

Date: Summer 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: This photograph from the front cover of an issue of the Hexagon Journal displays the mock 20 mule team that stands outside of the Rio Tinto Borax Museum in Boron, California. The mule team depicts the original mode used to transport the chemical compound, borax, out of Death Valley between 1883 and 1888. A description of the photograph is shown on page 23 of the journal.
Contributing Partner: UNT College of Arts and Sciences
Rediscovery of the Elements: Daniel Rutherford, Nitrogen, and the Demise of Phlogiston

Rediscovery of the Elements: Daniel Rutherford, Nitrogen, and the Demise of Phlogiston

Date: Spring 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Article describing Daniel Rutherford's discovery of nitrogen. The article also details the work of other scientists revolving around the discovery of nitrogen.
Contributing Partner: UNT College of Arts and Sciences
Bad Pyrmont Spa

Bad Pyrmont Spa

Date: Winter 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: Photo depicts the Bad Pyrmont Spa in western Germany which is known for its therapeutic baths and vapor cave. The paragraph on the bottom of page 70 gives details about the photo and the spa.
Contributing Partner: UNT College of Arts and Sciences
Mechanisms of Radical Removal by SO2

Mechanisms of Radical Removal by SO2

Date: January 1, 2007
Creator: Rasmussen, Christian Lund; Glarborg, Peter & Marshall, Paul
Description: Article on mechanisms of radical removal by SO2.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Date: 2015
Creator: Marshall, Paul & Glarborg, Peter
Description: Article on ab initio and kinetic modeling studies of formic acid oxidation.
Contributing Partner: UNT College of Arts and Sciences
Inhibition of hydrogen oxidation by HBr and Br2

Inhibition of hydrogen oxidation by HBr and Br2

Date: February 1, 2012
Creator: Dixon-Lewis, Graham; Marshall, Paul; Ruscic, Branko; Burcat, Alexander; Goos, Elke; Cuoci, Alberto et al.
Description: Article on the inhibition of hydrogen oxidation by HBr and Br2.
Contributing Partner: UNT College of Arts and Sciences
High pressure oxidation of C2H4/NO mixtures

High pressure oxidation of C2H4/NO mixtures

Date: 2011
Creator: Lopez, Jorge Gimenez; Alzueta, María U.; Rasmussen, Christian Lund; Marshall, Paul & Glarborg, Peter
Description: Article on high pressure oxidation of C2H4/NO mixtures.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Calculations for Kinetic Modeling of Halocarbons

Ab Initio Calculations for Kinetic Modeling of Halocarbons

Date: 1998
Creator: Berry, Rajiv; Schwartz, Martin & Marshall, Paul
Description: This book chapter discusses ab initio calculations for kinetic modeling of halocarbons.
Contributing Partner: UNT College of Arts and Sciences
Kinetic Studies of the Reaction of Atomic Chlorine with Chlorobenzene

Kinetic Studies of the Reaction of Atomic Chlorine with Chlorobenzene

Date: February 17, 2009
Creator: Gao, Yide & Marshall, Paul
Description: Article on kinetic studies of the reaction of atomic chlorine with chlorobenzene.
Contributing Partner: UNT College of Arts and Sciences
Comment on "Thermochemical Investigations of Associated Solutions: Calculation of Solute-Solvent Equilibrium Constants from Solubility Measurements"

Comment on "Thermochemical Investigations of Associated Solutions: Calculation of Solute-Solvent Equilibrium Constants from Solubility Measurements"

Date: July 1, 1987
Creator: Acree, William E. (William Eugene)
Description: This article provides comments on "Thermochemical Investigations of Associated Solutions: Calculation of Solute-Solvent Equilibrium Constants from Solubility Measurements," published in the Journal of Pharmaceutical Sciences in 1983.
Contributing Partner: UNT College of Arts and Sciences
Kinetic and Mechanistic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde over an Extended Temperature Range

Kinetic and Mechanistic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde over an Extended Temperature Range

Date: 1996
Creator: Taylor, Philip H.; Rahman, S.M. Mahbubur; Arif, Muhammad; Dellinger, Berry & Marshall, Paul
Description: This article discusses kinetic and mechanistic studies of the reaction of hydroxyl radicals with acetaldehyde over an extended temperature range.
Contributing Partner: UNT College of Arts and Sciences
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