Resource Type
Collection
Degree Department
38 Matching Results
Results open in a new window/tab.
Results:
1 - 24 of
38
next
An ab initio study of the ionization of sodium superoxide
Article on an ab initio study of the ionization of sodium superoxide.
Date:
November 15, 1991
Creator:
Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
Date:
October 15, 2011
Creator:
Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type:
Article
System:
The UNT Digital Library
Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?
Article on ad-dimers on strained carbon nano-tubes.
Date:
November 15, 1999
Creator:
Orlikowski, Daniel; Buongiorno Nardelli, Marco; Bernholc, Jerry & Roland, Christopher
Object Type:
Article
System:
The UNT Digital Library
Bifunctional activation of methane by bioinspired transition metal complexes. A simple methane protease model
Article modeling Metal-based bifunctional methane activators using density functional theory. The research yields insight into possible avenues for bio-inspired methane activators.
Date:
February 15, 2021
Creator:
Anderson, Mary E.; Marks, Michael B. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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.
Date:
October 15, 2009
Creator:
Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
The chemical coupling between moist CO oxidation and gas-phase potassium sulfation
Article discusses how the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.
Date:
December 15, 2022
Creator:
Chanpirak, Arphaphon; Hashemi, Hamid; Frandsen, Flemming; Wu, Hao; Glarborg, Peter & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Comments Concerning “Measurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parameters”
This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date:
February 15, 2018
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments on "Retention of Ionizable Compounds on HPLC. pH Scale in Methanol-Water and the pK and pH Values of Buffers"
Article commenting on an article titled, "Retention of Ionizable Compounds on HPLC. pH Scale in Methanol-Water and the pK and pH Values of Buffers."
Date:
May 15, 1997
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
A Computational Study of Adducts Between Atomic Chlorine and Carbon Dioxide, Carbonyl Sulfide and Carbon Disulfide
Article on a computational study of adducts between atomic chlorine and carbon dioxide, carbonyl sulfide and carbon disulfide.
Date:
November 15, 1991
Creator:
Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Coordination corrected ab initio formation enthalpies
Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.
Date:
May 15, 2019
Creator:
Friedrich, Rico; Usanmaz, Demet; Oses, Corey; Supka, Andrew; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
Deduction of physiochemical properties from solubilities: 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples
Article discussing the deduction of physiochemical properties from solubilities and 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples.
Date:
April 15, 2015
Creator:
Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Brumfield, Michela; Hart, Erin; Pipersburgh, Lila; Mateja, Katherine et al.
Object Type:
Article
System:
The UNT Digital Library
Development of Abraham model correlations for solvation characteristics of linear alcohols
This article discusses the development of Abraham model correlations for solvation characteristics of linear alcohols.
Date:
December 15, 2009
Creator:
Sprunger, Laura M.; Achi, Sai S.; Pointer, Racheal; Blake-Taylor, Brooke H.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model
This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model.
Date:
September 15, 2007
Creator:
Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model
Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
Date:
December 15, 2007
Creator:
Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
High-Temperature Photochemistry and BAC-MP4 Studies of the Reaction Between Ground-State H Atoms and N2O
Article on high-temperature photochemistry and BAC-MP4 studies of the reaction between ground-state H atoms and N2O.
Date:
May 15, 1987
Creator:
Marshall, Paul; Fontijn, A. (Arthur) & Melius, Carl F.
Object Type:
Article
System:
The UNT Digital Library
HTP kinetics studies of the reactions of O(2(3)Pj) atoms with H2 and D2 over wide temperature ranges
Article on HTP kinetics studies of the reaction of O(2(3)Pj) atoms with H2 and D2 over wide temperature ranges.
Date:
December 15, 1987
Creator:
Marshall, Paul & Fontijn, A. (Arthur)
Object Type:
Article
System:
The UNT Digital Library
IUPAC-NIST Solubility Data Series. 99. Solubility of Benzoic Acid and Substituted Benzoic Acids in Both Neat Organic Solvents and Organic Solvent Mixtures.
Article on the solubility of benzoic acid and substituted benzoic acids in both neat organic solvents and organic solvent mixtures.
Date:
May 15, 2013
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Kinetic fall-off behavior for the Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction
Article discusses how rate coefficients, k, for the gas-phase Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction were measured over the 15–500 torr (He and N2 bath gas) pressure range at temperatures between 283 and 323 K. An atmospheric degradation mechanism for C4H2O3 is proposed based on the observed product yields and theoretical calculations of ring-opening pathways and activation barrier energies at the CBS-QB3 level of theory. This is the accepted manuscript version of the published article.
Date:
February 15, 2021
Creator:
Chattopadhyay, Aparajeo; Gierczak, Tomasz; Marshall, Paul; Papadimitriou, Vassileios C. & Burkholder, James B. (James Bart), 1954-
Object Type:
Article
System:
The UNT Digital Library
Mathematical Correlations for Describing Solute Transfer into Functionalized Alkane Solvents Containing Hydroxyl, Ether, Ester or Ketone Solvents
This article discusses mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents.
Date:
November 15, 2010
Creator:
Grubbs, Laura M.; Saifullah, Mariam; De la Rosa, Nohelli E.; Ye, Shulin; Achi, Sai S.; Acree, William E. (William Eugene) et al.
Object Type:
Article
System:
The UNT Digital Library
Molecularly Imprinted Polymer Based Extended-Gate Field-Effect Transistor Chemosensors for Phenylalanine Enantioselective Sensing
This article discusses the design and synthesis of molecularly imprinted polymers, guided by DFT calculations.
Date:
December 15, 2016
Creator:
Iskierko, Z.; Checinska, A.; Sharma, Piyush S.; Golebiewska, K.; Noworyta, K.; Borowicz, Pawet et al.
Object Type:
Article
System:
The UNT Digital Library
Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)
Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).
Date:
July 15, 2008
Creator:
Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Nanomanipulation Coupled Nanospray Mass Spectrometry (NMS)
Patent relating to nanomanipulation coupled nanospray mass spectrometry (NMS).
Date:
March 12, 2013
Creator:
Verbeck, Guido F.
Object Type:
Patent
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
On the Solubility of Quercetin
Article discussing the solubility of quercetin. The authors have applied a methodology based on linear free energy equations for water-solvent and gas-solvent partitions to study solubilities.
Date:
May 15, 2014
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library