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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:
September 14, 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
Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
This article discusses three-coordinate Au(I) phosphine complexes.
Date:
November 4, 2003
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
Date:
July 13, 2006
Creator:
Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
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
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.
Date:
January 24, 2007
Creator:
Bonanno, Jeffrey B.; Henry, Thomas P.; Wolczanski, Peter T.; Pierpont, Aaron W. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Article discussing the redox activation of alkene ligands in platinum complexes with non-innocent ligands.
Date:
December 19, 2009
Creator:
Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
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
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)
Article discussing the synthesis and reactivity of a coordinatively unsaturated Ruthenium(II) parent amido complex and studies of X-H activation (X = H or C).
Date:
April 27, 2004
Creator:
Conner, David; Jayaprakash, K. N.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
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:
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
Bonding and Structure of Copper Nitrenes
Article discussing research on the bonding and structure of copper nitrenes.
Date:
October 4, 2008
Creator:
Cundari, Thomas R., 1964- & Dinescu, Adriana
Object Type:
Article
System:
The UNT Digital Library
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.
Date:
August 7, 1997
Creator:
Cundari, Thomas R., 1964- & Raby, Philip D.
Object Type:
Article
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
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study
Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
Date:
October 6, 2007
Creator:
Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Date:
September 5, 2008
Creator:
Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Object Type:
Article
System:
The UNT Digital Library
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date:
March 8, 2000
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
System:
The UNT Digital Library
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.
Date:
April 4, 1998
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
System:
The UNT Digital Library
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods
This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
Date:
January 22, 1998
Creator:
Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
Object Type:
Article
System:
The UNT Digital Library