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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Language: English
 Collection: UNT Scholarly Works
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
This article discusses research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg). digital.library.unt.edu/ark:/67531/metadc77136/
The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements
Article describing an Eta Beta celebration of the completion of James and Virginia Marshall's "Rediscovery of the Elements." Photographs from the event are included. Three separate articles appear on the right side of the page. digital.library.unt.edu/ark:/67531/metadc111260/
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers
Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers. digital.library.unt.edu/ark:/67531/metadc270795/
Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate
This article discusses Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes. digital.library.unt.edu/ark:/67531/metadc171455/
Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase
This article discusses Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase. digital.library.unt.edu/ark:/67531/metadc155635/
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
This article discusses Abraham model correlations for the transfer of neutral molecules and ions to sulfolane. digital.library.unt.edu/ark:/67531/metadc157293/
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
This article discusses research on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides. For this research, the authors use a new model chemistry called the correlation consistent Composite Approach (ccCA). digital.library.unt.edu/ark:/67531/metadc77173/
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches
This article discusses a comparison of density functional theory with single- and multireference correlation consistent composite approaches. digital.library.unt.edu/ark:/67531/metadc107767/
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
This article discusses 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. digital.library.unt.edu/ark:/67531/metadc77141/
Activation of water on the TiO2 (110) surface: The case of Ti adatoms
This article discusses the activation of water on the TiO2 (110) surface. digital.library.unt.edu/ark:/67531/metadc132989/
Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains
Article on activity coefficients at infinite dilution for organic compounds dissolved in 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids having six-, eight-, and ten-carbon alkyl chains. digital.library.unt.edu/ark:/67531/metadc174732/
Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons
Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons. digital.library.unt.edu/ark:/67531/metadc179669/
Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?
Article on ad-dimers on strained carbon nano-tubes. digital.library.unt.edu/ark:/67531/metadc270793/
Analysis of immobilized artificial membrane retention factors for both neutral and ionic species
This article discusses the analysis of immobilized artificial membrane retention factors for both neutral and ionic species. digital.library.unt.edu/ark:/67531/metadc171454/
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
This article discusses the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. The authors applied the ccCA to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. digital.library.unt.edu/ark:/67531/metadc75422/
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph
This article discusses aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph. digital.library.unt.edu/ark:/67531/metadc77190/
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
This article discusses arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions. digital.library.unt.edu/ark:/67531/metadc77191/
ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
Article discussing ASPARTATE 458 of human glutathione synthetase. digital.library.unt.edu/ark:/67531/metadc181678/
Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)
Article on band engineering and magnetic doping of epitaxial graphene on SiC (0001). digital.library.unt.edu/ark:/67531/metadc270779/
Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions. digital.library.unt.edu/ark:/67531/metadc270801/
The Biological and Toxicological Activity of Gases and Vapors
This article discusses the biological and toxicological activity of gases and vapors. digital.library.unt.edu/ark:/67531/metadc152441/
Bonding and Structure of Copper Nitrenes
This article discusses bonding and structure of copper nitrenes. digital.library.unt.edu/ark:/67531/metadc77132/
Brittle and Ductile Behavior in Carbon Nanotubes
Article on brittle and ductile behavior in carbon nanotubes. digital.library.unt.edu/ark:/67531/metadc270780/
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)
This article discusses the butterfly dimer. digital.library.unt.edu/ark:/67531/metadc75425/
C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time
Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes. digital.library.unt.edu/ark:/67531/metadc181679/
C-H Functionalization Reactivity of a Nickel-Imide
This article discusses C-H functionalization reactivity of a Nickel-Imide. digital.library.unt.edu/ark:/67531/metadc107790/
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes
This article discusses the calculation of a methane C-H oxidative addition trajectory. digital.library.unt.edu/ark:/67531/metadc107777/
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4
Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4. digital.library.unt.edu/ark:/67531/metadc71812/
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical. digital.library.unt.edu/ark:/67531/metadc71808/
Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures. digital.library.unt.edu/ark:/67531/metadc71814/
Carbon Dioxide Migration Pathways in Proteins
This article discusses carbon dioxide migration pathways in proteins. digital.library.unt.edu/ark:/67531/metadc179689/
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation. digital.library.unt.edu/ark:/67531/metadc107781/
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
This article discusses a computational study on the impact of metal identity. digital.library.unt.edu/ark:/67531/metadc107789/
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
This article discusses catalytic synthesis of arylisocyanates from nitroaromatics. digital.library.unt.edu/ark:/67531/metadc77188/
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
This article discusses catalytic tuning of a phosphinoethane ligand for enhanced C-H activation. digital.library.unt.edu/ark:/67531/metadc77145/
Cation-specific and anion-specific Abraham model correlations for solute transfer into ionic liquid solvents
This article discusses cation-specific and anion-specific Abraham model correlations for solute transfer into ionic liquid solvents. digital.library.unt.edu/ark:/67531/metadc152450/
Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model
This article discusses the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model. digital.library.unt.edu/ark:/67531/metadc155627/
Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC
This article discusses charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC. digital.library.unt.edu/ark:/67531/metadc132974/
Chemical Toxicity Correlations for Several Fish Species Based on the Abraham Solvation Parameter Model
This article discusses chemical toxicity correlations for several fish species based on the Abraham solvation parameter model. digital.library.unt.edu/ark:/67531/metadc152447/
Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems
This article discusses transition metal systems. digital.library.unt.edu/ark:/67531/metadc77128/
Cluster Core-Level Binding-Energy Shifts: The Role of Lattice Strain
This article discusses cluster core-level binding-energy shifts. digital.library.unt.edu/ark:/67531/metadc78320/
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
This article discusses CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces. Heterogeneous catalysis is compared with the homogeneous models using transition metal β-diketiminato complexes, showing that both heterogeneous and homogeneous catalysis of CO₂ reduction display the same energetic trend as a function of metal. digital.library.unt.edu/ark:/67531/metadc107801/
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
This article discusses research on cobalt-dinitrogen complexes with weakened N-N bonds. digital.library.unt.edu/ark:/67531/metadc107793/
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
This article discusses coinage metal-ethylene complexes supported by tris(pyrazolyl)borates. digital.library.unt.edu/ark:/67531/metadc77192/
Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies
This article discusses combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes of the type TpRu(L)(NCMe)R [Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L = CO or PMe3]. digital.library.unt.edu/ark:/67531/metadc83332/
Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins
This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl). digital.library.unt.edu/ark:/67531/metadc77189/
Comment on "Margules Equations Applied to PAH Solubilities in Alcohol-Water Mixtures"
This article provides comments on "Margules Equations Applied to PAH Solubilities in Alcohol-Water Mixtures," published in 'Environmental Science & Technology," 1997. digital.library.unt.edu/ark:/67531/metadc171461/
Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors"
This article gives a comment to a previous article entitled "Systematic investigation of the sorption properties of polyurethane foams for organic vapors." digital.library.unt.edu/ark:/67531/metadc172346/
Comment on the Prediction of Gas Chromatographic Retention Behavior with Mixed Liquid Phases
Article commenting on the prediction of gas chromatographic retention behavior with mixed liquid phases. digital.library.unt.edu/ark:/67531/metadc146582/
Comments on "Role of Anions (Tetrafluoroborate, Perchlorate) of Tetrabutylammonium Salts in Determining Solvation Effects Prevailing in Industrially Essential Solvents Probed by Conductance and FT-IR Spectra"
Article commenting on "Role of Anions (tetrafluoroborate, perchlorate) of tetrabutylammonium salts in determining solvation effects prevailing in industrially essential solvents probed by conductance and FT-IR spectra. digital.library.unt.edu/ark:/67531/metadc283657/
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