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1,045 Matching Results
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Kinetic studies of the reactions of hydroxyl radicals with the methyl-substituted silanes SiHn (CH₃)₄-n (n=0 to 4) at room temperature
Article on kinetic studies of the reactions of hydroxyl radicals with the methyl-substituted silanes SiHn (CH3)4-n (n=0 to 4) at room temperature.
Date:
May 20, 2003
Creator:
Goumri, Abdellatif; Yuan, Jessie; Hommel, Elizabeth L. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
A kinetic study of the reaction of atomic hydrogen with iodobenzene
Article on a kinetic study of the reaction of atomic hydrogen with iodobenzene.
Date:
January 17, 2008
Creator:
Gao, Yide; Fessel, Kimberly; McLeod, Chris & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
The rate constant for the CO + H2O2 reaction
Article on the rate constant for the CO + H2O2 reaction.
Date:
June 16, 2009
Creator:
Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Kinetic Studies of the Reaction of Atomic Chlorine with Chlorobenzene
Article on kinetic studies of the reaction of atomic chlorine with chlorobenzene.
Date:
February 17, 2009
Creator:
Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
A Coupled-Cluster Study of the Enthalpy of Formation of Nitrogen Sulfide, NS
Article on a coupled-cluster study of the enthalpy of formation of nitrogen sulfide, NS.
Date:
December 20, 2002
Creator:
Peebles, Lynda R. & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Date:
March 9, 2017
Creator:
Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
Object Type:
Article
System:
The UNT Digital Library
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
This article reports a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P₂N₃⁻, to investigate the electronic structures of P₂N₃⁻ and its neutral P₂N₃˙ radical.
Date:
April 5, 2016
Creator:
Hou, Gao-Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston T. et al.
Object Type:
Article
System:
The UNT Digital Library
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date:
June 11, 2019
Creator:
Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
Object Type:
Article
System:
The UNT Digital Library
Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength
Article describes an efficient strategy for designing charge-transfer complexes using coinage metal cyclic trinuclear complexes (CTCs).
Date:
September 11, 2020
Creator:
Lu, Zhou; Chilukuri, Bhaskar; Yang, Chi; Rawashdeh, Abdel-Monem M.; Arvapally, Ravi K.; Tekarli, Sammer M. et al.
Object Type:
Article
System:
The UNT Digital Library
Models to Predict Solubility in Ternary Solvents Based on Sub-binary Experimental Data
Article on models to predict solubility in ternary solvents based on sub-binary experimental data.
Date:
December 2000
Creator:
Jouyban, Abolghasem; Clark, Brian J. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Solubility Prediction of Anthracene in Mixed Solvents Using a Minimum Number of Experimental Data
Article on the solubility prediction of anthracene in mixed solvents using a minimum number of experimental data.
Date:
March 19, 2002
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Chan, Hak-Kim; Clark, Brian J. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
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
Article discussing 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].
Date:
November 27, 2007
Creator:
DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds
This article discusses octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate.
Date:
September 15, 2006
Creator:
Feng, Yuee; Gunnoe, T. Brent; Grimes, Thomas V. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Date:
January 10, 2007
Creator:
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Object Type:
Article
System:
The UNT Digital Library
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).
Date:
October 4, 2007
Creator:
Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph
Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
Date:
June 5, 2008
Creator:
Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
Date:
January 21, 2009
Creator:
Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Object Type:
Article
System:
The UNT Digital Library
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.
Date:
February 18, 2009
Creator:
Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones
This article discusses six-, five-, and four-coordinate ruthenium(II) hydride complexes.
Date:
February 20, 2009
Creator:
Lee, John P.; Ke, Zhuofeng; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. et al.
Object Type:
Article
System:
The UNT Digital Library
Cysne et al. Reply
This article is a response to a comment on the authors' original article "Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides." The authors' response concludes that they do not believe the main points of the original Letter are affected by the Comment.
Date:
October 1, 2021
Creator:
Cysne, Tarik P.; Costa, Marcio; Canonico, Luis M.; Buongiorno Nardelli, Marco; Muniz, R. B. & Rappoport, Tatiana G.
Object Type:
Article
System:
The UNT Digital Library
Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage
This article discusses electric field induced phase transitions in polymers.
Date:
February 23, 2012
Creator:
Ranjan, Vivek; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type:
Article
System:
The UNT Digital Library
Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces
This article discusses multiple coexisting intercalation structures of sodium in peitaxial graphene-SiC interfaces.
Date:
March 9, 2012
Creator:
Sandin, Andreas; Jayasekera, Thushari; Rowe, J. E.; Kim, Ki Wook; Buongiorno Nardelli, Marco & Dougherty, Daniel B.
Object Type:
Article
System:
The UNT Digital Library
Electronic properties of the graphene/6H-SiC(0001̅ ) interface: A first-principles study
This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface.
Date:
July 27, 2011
Creator:
Jayasekera, Thushari; Xu, Shu; Kim, Ki Wook & Buongiorno Nardelli, Marco
Object Type:
Article
System:
The UNT Digital Library
Electron transport properties of bilayer graphene
This article discusses electron transport properties of bilayer graphene.
Date:
November 23, 2011
Creator:
Li, X.; Borysenko, K. M.; Buongiorno Nardelli, Marco & Kim, Ki Wook
Object Type:
Article
System:
The UNT Digital Library