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826 Matching Results
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An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
Date:
November 9, 2016
Creator:
Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
Date:
August 29, 2016
Creator:
Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.
Object Type:
Article
System:
The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
Article describes study in which researchers mapped the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date:
March 28, 2013
Creator:
Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
Article provides a detailed description of the crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate
Date:
November 21, 2015
Creator:
Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of bis(acetonitrile-κN)(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)platinum(II) bis(tetrafluoridoborate) packing as head-to-head dimers
Article discusses the crystal structure of a platinum(II) supramolecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine, C18H24N2).
Date:
April 24, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
Some numerical analyses on the solubility of vanillin in Carbitol® + water solvent mixtures
This article reports solubility values of vanillin (component 3) in 2-(2-ethoxyethoxy)ethanol (Carbitol®, component 1) + water (component 2) mixtures at five temperatures from 298.15 to 318.15 K correlated with the Jouyban-Acree model combined with van't Hoff or Apelblat equations, and obtains models in second degree regarding the mixtures compositions.
Date:
May 25, 2015
Creator:
Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The anti-apoptotic proteins NAF-1 and iASPP interact to drive apoptosis in cancer cells
This article reveals an interaction between the two anti-apoptotic proteins iASPP and NAF-1, which are overexpressed in many types of cancer cells and tumors.
Date:
July 31, 2018
Creator:
Iosub-Amir, Anat
Object Type:
Article
System:
The UNT Digital Library
Excited State Charge Separation in Solution and in Electropolymerized Films of Terthiophene-Fullerene Dyad and Phenothiazine-Terthiophene-Fullerene Triad
This article reports synthesis, X-ray structure and excited state events occurring in a terthiophene-C₆₀ dyad (TT-C₆₀), and a phenothiazine-terthiophene-C₆₀ triad (PTZ-TT-C₆₀).
Date:
December 23, 2016
Creator:
Bodenstedt, Kurt; Lim, G. N.; Vdouychenko, Mark; Estrada, Tania; Subbaiyan, Navaneetha K.; Nesterov, Vladimir N. et al.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of 1,3-bis(hydroxymethyl)-2-oxaadamantane, C₁₁H₁₈O₃
This article describes the crystal structure of 1,3-bis(hydroxymethyl)-2-oxaadamantane, C₁₁H₁₈O₃.
Date:
April 1, 2001
Creator:
Bryan, J.C.; Mlinarić-Majerski, K.; Kragol, G. & Marchand, A.P.
Object Type:
Article
System:
The UNT Digital Library
Crystal structure of bis(acetonitrile-𝖪N)(4,4'-di-tert-butyl-2,2'-bipyridine-𝖪²N,N')platinum(II) bis(tetra-fluoridoborate) packing as head-to-head dimers
This article describes the crystal structure of a platinum(II) supramolecular building block, [Pt-(dbbpy)NNCCH₃)₂](BF₄)₂ (dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine, C₁₈H₂₄N₂).
Date:
April 16, 2018
Creator:
Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type:
Article
System:
The UNT Digital Library
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
This article examines ground-state S-atoms generated by pulsed laser photolysis of OCS precursor, and monitored by time-resolved resonance fluorescence.
Date:
January 25, 2016
Creator:
Thompson, Kristopher; Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution
This paper presents the application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K or organic molecules.
Date:
December 10, 2017
Creator:
Naef, Rudolf & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Descriptors for the Prediction of Partition Coefficients and Solubilities of Organophosphorus Compounds
This article discusses the determination of Abraham descriptors for several series of organophosphorus compounds.
Date:
December 19, 2011
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
The positions of λₘₐₓ for some trimethylsilyl-substituted silylenes
This article describes how low-temperature photolysis of tris(trimethylsilyl)silane derivatives in a 3-methylpentane glass at 77 K yields hexamethyldisilane and trimethylsilyl-substituted silylenes.
Date:
April 17, 1995
Creator:
Bott, S. G.; Marshall, Paul; Wagenseller, P. E.; Wang, Y. & Conlin, R. T.
Object Type:
Article
System:
The UNT Digital Library
A Method for Analyzing Exponential Decays
This article presents the non-linear least-squares routine KPS1 for the analysis of data from counting experiments which follow single exponential decays.
Date:
October 23, 1986
Creator:
Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date:
February 8, 2013
Creator:
Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date:
June 17, 2011
Creator:
Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date:
December 21, 2012
Creator:
Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
Date:
May 10, 2013
Creator:
Schoendorff, George; South, Christopher & Wilson, Angela K.
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
An electropolymerized molecularly imprinted polymer for selective carnosine sensing with impedimetric capacity
This article describes a chemosensor with a molecularly imprinted polymer (MIP) film as the recognition unit selective to a carnosine biomarker.
Date:
October 29, 2015
Creator:
Wojnarowicz, Agnieszka; Sharma, Piyush S.; Sosnowska, Marta; Lisowski, Wojciech; Huynh, Tan-Phat; Pszona, Maria et al.
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
Halogen Bonds: Benchmarks and Theoretical Analysis
This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
Date:
March 1, 2013
Creator:
Kozuch, Sebastian & Martin, Jan M. L.
Object Type:
Article
System:
The UNT Digital Library
Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes
This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Date:
February 6, 2017
Creator:
Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin & Guo, Hua
Object Type:
Article
System:
The UNT Digital Library