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40 Matching Results
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AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
Date:
July 8, 2019
Creator:
Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
New molecular architectures containing low-valent cluster centres with di- and trimetalated 2-vinylpyrazine ligands: synthesis and molecular structures of Ru5(CO)15(μ5-C4H2N2CH[double bond, length as m-dash]CH)(μ-H)2 and Ru8(CO)24(μ7-C4H2N2CH[double bond, length as m-dash]C)(μ-H)3
Article details the reaction of Ru3(CO)12 with 2-vinylpyrazine, the aim of which was to synthesize clusters in which all of the donor atoms of the 2-vinylpyrazine ligand participate in bonding to the cluster core.
Date:
July 4, 2019
Creator:
Hossain, Md. Monir; Akter, Nahid; Ghosh, Shishir; Nesterov, Vladimir N.; Richmond, Michael G.; Hogarth, Graeme et al.
Object Type:
Article
System:
The UNT Digital Library
The Câ‚‚Hâ‚‚ + NOâ‚‚ Reaction: Implications for High Pressure Oxidation of Câ‚‚Hâ‚‚/NOx Mixtures
Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.
Date:
July 25, 2018
Creator:
Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide
Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.
Date:
July 7, 2018
Creator:
Kerr, Katherine E.; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Isotope Effect on the Thermal Conductivity of Graphene
This article studies the thermal conductivity (TC) of isolated graphene with different concentrations of isotope.
Date:
July 7, 2010
Creator:
Zhang, Hengji; Lee, Geunsik; Fonseca, Alexandre F.; Borders, Tammie L. & Cho, Kyeongjae
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
The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding
This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Date:
July 6, 2017
Creator:
Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, Paul S.; Joly, Y.; Pruessmann, T. et al.
Object Type:
Article
System:
The UNT Digital Library
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1-C10
This article updates a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Date:
July 21, 2016
Creator:
Acree, William E. (William Eugene) & Chickos, James S.
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Linear Free Energy Relationships as a Means of Extending Solubility Studies to Include the Estimation of Solute Solubilities in Additional Organic Solvents
This article calculates Abraham model solute descriptors for 5-nitro-8-hydroxyquinoline, 2-methyl-6-nitroaniline, and terephthaldialdehyde using experimental solubility data taken from papers published in The Journal of Chemical Thermodynamics in 2016.
Date:
July 21, 2016
Creator:
Acree, William E. (William Eugene); Horton, Melissa Y.; Higgins, Elizabeth & Abraham, M. H. (Michael H.)
Object Type:
Article
System:
The UNT Digital Library
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
This article discusses the introduction of an Application Program Interface (API) following REST principles for the AFLOWLIB.org materials data repositories consortium.
Date:
July 24, 2014
Creator:
Taylor, Richard H.; Rose, Frisco; Toher, Cormac; Levy, Ohad; Yang, Kesong; Buongiorno Nardelli, Marco et al.
Object Type:
Article
System:
The UNT Digital Library
Surface core-level binding energy shifts for MgO(100)
This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
Date:
July 29, 2014
Creator:
Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin et al.
Object Type:
Article
System:
The UNT Digital Library
Blood Brain Organic Solute Descriptors
Dataset generated for research on blood brain organic solute descriptors.
Date:
July 11, 2014
Creator:
Kupra, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Solubility of Tris(hydroxymethyl)aminomethane in Water + Methanol + 1-Propanol Mixtures at Various Temperatures
Article on the solubility of tris(hydroxymethyl)aminomethane in water + methanol + 1-propanol mixtures at various temperatures.
Date:
July 15, 2015
Creator:
Jouyban-Gharamaleki, Vahid; Jouyban-Gharamaleki, Karim; Soleymani, Jafar; Acree, William E. (William Eugene); Kenndler, Ernst & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate
Article on 5,10,15,20-tetrakis(4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate.
Date:
July 24, 2013
Creator:
McGill, Sean; Nesterov, Vladimir N. & Gould, Stephanie L.
Object Type:
Article
System:
The UNT Digital Library
[Dataset Supplemental Material and References]
Supplemental materials and references accompanying a series of chemistry datasets.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Biological Systems Dataset
Dataset generated for research on biological systems.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Bluegill Dataset
Dataset generated for research on bluegills.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Ionic Liquids Dataset
Dataset generated for research on ionic liquids.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Log P Blood Fat Dataset
Dataset generated for research on blood fat.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Log LC Daphnia pulex Dataset
Dataset generated for research on Daphnia pulex.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Log P Blood Brain Dataset
Dataset generated for research on blood brain.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Log LC Bluegill Dataset
Dataset generated for research on bluegills.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Log P Blood Liver Dataset
Dataset generated for research on blood liver.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library
Test and Training Bio Systems Dataset
Dataset generated for research on test and training bio systems.
Date:
July 11, 2014
Creator:
Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type:
Dataset
System:
The UNT Digital Library