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Solvation Descriptors for Ferrocene, and the Estimation of Some Physicochemical and Biochemical Properties
Article on solvation descriptors for ferrocene, and the estimation of some physiochemical and biochemical properties.
Date:
September 18, 2000
Creator:
Abraham, M. H. (Michael H.); Benjellou-Dakhama, Nora; Gola, Joelle R. M.; Acree, William E. (William Eugene); Cain, William S. & Cometto-Muñiz, J. Enrique
Object Type:
Article
System:
The UNT Digital Library
Comment on a Generalized Corresponding-States Method for the Prediction of Surface Tension of Pure Liquids and Liquid Mixtures
This article provides comments on "Generalized corresponding-states method for the prediction of surface tension of pure liquids and liquid mixtures," published in the 'Journal of Colloid and Interface Science' in 1982.
Date:
September 1, 1983
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline”
This article provides a commentary on several sets of reported curve-fit parameters for the Modified Apelblat model that do not correctly back-calculate the observed solubility behavior of L-norvaline in the binary aqueous-alcohol solvent mixtures.
Date:
September 18, 2017
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Comments concerning the 'solubility of buckminsterfullerene in tetrahydrofuran, thiophene, tetrahydrothiophene, 1,2-dichlorobenzene, 1,2,4-trichlorobenzene and n-butylamine'
Article commenting on the 'solubility of buckminsterfullerene in tetrahydrofuran, thiophene, tetrahydrothiophene, 1,2-dichlorobenzene, 1,2,4-trichlorobenzene and n-butylamine.'
Date:
September 2000
Creator:
Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Thermochemical Investigations of Nearly Ideal Binary Solvents. 4. Gas-Liquid Partition Coefficients in Complexing and Noncomplexing Systems
Article discussing thermochemical investigations of nearly ideal binary solves and gas-liquid partition coefficients in complexing and noncomplexing systems.
Date:
September 1979
Creator:
Acree, William E. (William Eugene) & Bertrand, Gary L.
Object Type:
Article
System:
The UNT Digital Library
Thermochemical Investigations of Nearly Ideal Binary Solvents 7: Monomer and Dimer Models for Solubility of Benzoic Acid in Simple Binary and Ternary Solvents
Article on thermochemical investigations of nearly ideal binary solvents and monomer and dimer models for solubility of benzoic acid in simple binary and ternary solvents.
Date:
September 1, 1981
Creator:
Acree, William E. (William Eugene) & Bertrand, Gary L.
Object Type:
Article
System:
The UNT Digital Library
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.
Date:
September 1, 1980
Creator:
Acree, William E. (William Eugene) & Rytting, J. Howard
Object Type:
Article
System:
The UNT Digital Library
Solubility of Budesonide, Hydrocortisone, and Prednisolone in Ethanol + Water Mixtures at 298.2 K
This article discusses the solubility of budesonide, hydrocortisone, and prednisolone in ethanol and water mixtures at 298.2 K.
Date:
September 14, 2009
Creator:
Ali, Hany Saleh Mohamed; Blagden, Nicholas; York, Peter; Soltanpour, Shahla; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Revisiting surface core-level shifts for ionic compounds
Article establishing a theoretical method which is able to relate the binding energy shifts to the electronic structure of a material. In order to establish such a methodology, the CaO(100) surface to bulk core-level binding energy shifts are studied with Hartree-Fock and density-functional theory methods using both cluster and periodic slab models.
Date:
September 12, 2019
Creator:
Bagus, Paul S.; Nelin, Connie J.; Zhao, Xunhua; Levchenko, Sergey V.; Davis, Earl; Weng, Xuefei et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)
This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date:
September 12, 2018
Creator:
Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
Object Type:
Article
System:
The UNT Digital Library
Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS).
Date:
September 21, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
Date:
September 2, 2021
Creator:
Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
Object Type:
Article
System:
The UNT Digital Library
Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support
Article on the improvement of quality in the publication of experimental thermophysical property data.
Date:
September 6, 2013
Creator:
Chirico, Robert D.; Frenkel, Michael; Magee, Joseph W.; Diky, Vladimir; Muzny, Chris D.; Kazakov, Andrei F. et al.
Object Type:
Article
System:
The UNT Digital Library
Transition Metal Imido Complexes
Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.
Date:
September 1, 1992
Creator:
Cundari, Thomas R., 1964-
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
Solubility of 2-Hydroxybenzoic Acid in Select Organic Solvents at 298.15 K
Article on the solubility of 2-hydroxybenzoic acid in select organic solvents at 298.15 K.
Date:
September 16, 1999
Creator:
De Fina, Karina M.; Sharp, Tina L.; Roy, Lindsay Elizabeth & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The correlation-consistent composite approach: Application to the G3/99 test set
Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
Date:
September 13, 2006
Creator:
DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Further Numerical Analyses on the Solubility of Sulfapyridine in Ethanol + Water Mixtures
This article aims to correlate the solubility of sulfapyridine and sulfadiazine in ethanol + water mixtures by means of the Jouyban-Acree model, and to evaluate the preferential solvation of sulfapyridine in these mixtures by using the inverse Kirkwood-Buff integrals.
Date:
September 30, 2016
Creator:
Delgado, Daniel R.; Peña, María Á.; Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Inhibition of hydrogen oxidation by HBr and Br2
Article on the inhibition of hydrogen oxidation by HBr and Br2.
Date:
September 13, 2011
Creator:
Dixon-Lewis, Graham; Marshall, Paul; Ruscic, Branko; Burcat, Alexander; Goos, Elke; Cuoci, Alberto et al.
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
Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.
Date:
September 27, 2005
Creator:
Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type:
Article
System:
The UNT Digital Library
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant
This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.
Date:
June 29, 2018
Creator:
Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
Object Type:
Article
System:
The UNT Digital Library
Shared metadata for data-centric materials science
Article describes how the expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. The authors mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows.
Date:
September 14, 2023
Creator:
Ghiringhelli, Luca M.; Baldauf, Carsten; Bereau, Tristan; Brockhauser, Sandor; Carbogno, Chistian; Chamanara, Javad et al.
Object Type:
Article
System:
The UNT Digital Library
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
Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
Date:
September 27, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
Object Type:
Article
System:
The UNT Digital Library