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Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
Article on a computational study of the thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃.
Date:
November 7, 2014
Creator:
Alecu, I. M. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date:
March 24, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date:
April 20, 2011
Creator:
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Date:
January 30, 2013
Creator:
Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
An Experimental and Theoretical Study of the Reaction Between NH(X3Σ-) + SO(X3Σ-)
Article on an experimental and theoretical study of the reaction between NH(X3Σ–) + SO(X3Σ–).
Date:
August 3, 2010
Creator:
Blitz, Mark A.; Shannon, Robin J.; Marshall, Paul & Pilling, Michael J.
Object Type:
Article
System:
The UNT Digital Library
ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
Article discussing ASPARTATE 458 of human glutathione synthetase.
Date:
August 5, 2011
Creator:
Brown, Teresa R.; Drummond, Michael L.; Barelier, Sarah; Crutchfield, Amanda S.; Dinescu, Adriana; Slavens, Kerri D. et al.
Object Type:
Article
System:
The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
Date:
January 11, 2013
Creator:
Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date:
March 10, 2011
Creator:
Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
Date:
June 4, 2010
Creator:
Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R., 1964-; DeBeer, Serena 1973-; Bill, E. (Eckhard), 1953- et al.
Object Type:
Article
System:
The UNT Digital Library
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
Date:
May 12, 2011
Creator:
Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
[Review] Computational Inorganic and Bioinorganic Chemistry
This article reviews the book "Computational Inorganic and Bioinorganic Chemistry," edited by Edward I. Solomon, Robert A. Scott, and R. Bruce King.
Date:
April 28, 2010
Creator:
Cundari, Thomas R., 1964-
Object Type:
Review
System:
The UNT Digital Library
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Date:
January 15, 2010
Creator:
Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Object Type:
Article
System:
The UNT Digital Library
The Role of the Glycine Triad in Human Glutathione Synthetase
Article discussing the role of the glycine triad in human glutathione synthetase.
Date:
October 1, 2010
Creator:
Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R., 1964- & Anderson, Mary E.
Object Type:
Article
System:
The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Date:
June 5, 2013
Creator:
Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Carbon Dioxide Migration Pathways in Proteins
Article discussing research on carbon dioxide migration pathways in proteins.
Date:
March 4, 2012
Creator:
Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
Date:
January 22, 2015
Creator:
Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation
Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Date:
June 26, 2012
Creator:
Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date:
December 20, 2011
Creator:
Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date:
December 21, 2012
Creator:
Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation
Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
Date:
July 25, 2012
Creator:
Frazier, Brenda A.; Wolczanski, Peter T.; Keresztes, Ivan; DeBeer, Serena 1973-; Lobkovsky, Emil B.; Pierpont, Aaron W. et al.
Object Type:
Article
System:
The UNT Digital Library
Oxidation of Reduced Sulfur Species: Carbon Disulfide
Article on the oxidation of reduced sulfur species and carbon disulfide.
Date:
August 4, 2014
Creator:
Glarborg, Peter; Halaburt, Birgitte; Marshall, Paul; Guillory, Adrian; Troe, Jürgen; Thellefsen, Morten et al.
Object Type:
Article
System:
The UNT Digital Library
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Article on temperature and pressure dependence of the reaction S + CS (+M) → CS2 (+M).
Date:
January 27, 2015
Creator:
Glarborg, Peter; Marshall, Paul & Troe, Jürgen
Object Type:
Article
System:
The UNT Digital Library
Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br
Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.
Date:
January 23, 2012
Creator:
Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library