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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one

1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one

Date: May 16, 2011
Creator: Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Description: The title compound, C₂₆H₂₁Cl₂NO, crystallizes with two symmetry-independent molecules in the asymmetric unit.
Contributing Partner: UNT College of Arts and Sciences
3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one

3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one

Date: February 23, 2011
Creator: Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Description: In the title molecule, C₂₀H₁₇Cl₂NO, the central heterocyclic ring adopts a flattened boat conformation.
Contributing Partner: UNT College of Arts and Sciences
3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate

Date: May 18, 2005
Creator: Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
Description: Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
Contributing Partner: UNT College of Arts and Sciences
[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate

[5,10,15,20-Tetrakis (4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate

Date: July 2, 2013
Creator: McGill, Sean; Nesterov, Vladimir N. & Gould, Stephanie L.
Description: Article on 5,10,15,20-tetrakis(4-methoxyphenyl)-porphyrinato] zinc dichloromethane disolvate.
Contributing Partner: UNT College of Arts and Sciences
[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate

[5,10,15,20-Tetrakis(4-tolyl)porphyrin]-zinc(II) dichloromethane solvate

Date: May 26, 2010
Creator: McGill, Sean; Nesterov, Vladimir N. & Gould, Stephanie L.
Description: In the title complex, [Zn(C₄₈H₃₆N₄)]·CH₂Cl₂, the Znᴵᴵ atom lies on an inversion center and the dichloromethane solvent molecule is disordered around an inversion center.
Contributing Partner: UNT College of Arts and Sciences
5-Cyano-1,3-phenylene diacetate

5-Cyano-1,3-phenylene diacetate

Date: June 1, 2014
Creator: Abbassi, Bahar; Brumfield, Michela; Jones, Lloyd M.; Nesterov, Vladimir N. & Carr, Andrew J.
Description: This article discusses 5-cyano-1,3-phenylene diacetate.
Contributing Partner: UNT College of Arts and Sciences
20 Mule Team

20 Mule Team

Date: Summer 2015
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Description: This photograph from the front cover of an issue of the Hexagon Journal displays the mock 20 mule team that stands outside of the Rio Tinto Borax Museum in Boron, California. The mule team depicts the original mode used to transport the chemical compound, borax, out of Death Valley between 1883 and 1888. A description of the photograph is shown on page 23 of the journal.
Contributing Partner: UNT College of Arts and Sciences
The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements

The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements

Date: Summer 2011
Creator: Marshall, James L., 1940-
Description: Article describing an Eta Beta celebration of the completion of James and Virginia Marshall's "Rediscovery of the Elements." Photographs from the event are included. Three separate articles appear on the right side of the page.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Ab Initio and Kinetic Modeling Studies of Formic Acid Oxidation

Date: 2015
Creator: Marshall, Paul & Glarborg, Peter
Description: Article on ab initio and kinetic modeling studies of formic acid oxidation.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements

Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements

Date: May 7, 1996
Creator: Paige, Harvey L.; Berry, Rajiv; Schwartz, Martin; Marshall, Paul; Burgess, Donald R.; Zachariah, Michael Russel, 1957- et al.
Description: Paper for the 1996 Halon Options Technical Working Conference (HOTWC). This paper discusses ab initio calculations and kinetic modeling of halon and halon replacements.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Calculations for Kinetic Modeling of Halocarbons

Ab Initio Calculations for Kinetic Modeling of Halocarbons

Date: 1998
Creator: Berry, Rajiv; Schwartz, Martin & Marshall, Paul
Description: This book chapter discusses ab initio calculations for kinetic modeling of halocarbons.
Contributing Partner: UNT College of Arts and Sciences
An ab Initio Investigation of Halocarbenes

An ab Initio Investigation of Halocarbenes

Date: September 10, 1999
Creator: Schwartz, Martin & Marshall, Paul
Description: Article on an ab initio investigation of halocarbenes.
Contributing Partner: UNT College of Arts and Sciences
Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Date: 2004
Creator: Nakhmanson, Serge M.; Buongiorno Nardelli, Marco & Bernholc, Jerry
Description: Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
Contributing Partner: UNT College of Arts and Sciences
An ab Initio Study of Sulfinic Acid and Related Species

An ab Initio Study of Sulfinic Acid and Related Species

Date: September 16, 1991
Creator: Laakso, Dianna & Marshall, Paul
Description: Article on an ab initio study of sulfinic acid and related species.
Contributing Partner: UNT College of Arts and Sciences
An ab initio study of the ionization of sodium superoxide

An ab initio study of the ionization of sodium superoxide

Date: November 15, 1991
Creator: Marshall, Paul
Description: Article on an ab initio study of the ionization of sodium superoxide.
Contributing Partner: UNT College of Arts and Sciences
An ab initio study of the reaction of atomic hydrogen with sulfur dioxide

An ab initio study of the reaction of atomic hydrogen with sulfur dioxide

Date: October 1, 1991
Creator: Binns, Derk Douglas & Marshall, Paul
Description: Article on an ab initio study of the reaction of atomic hydrogen with sulfur dioxide.
Contributing Partner: UNT College of Arts and Sciences
Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K

Abraham Model Correlations for Describing Solute Transfer into 2-Butoxyethanol from Both Water and the Gas Phase at 298 K

Date: June 3, 2015
Creator: Sedov, Igor A.; Stolov, Mikhail; Hart, Erin; Grover, Damini; Zettl, Heidi; Koshevarova, Victoria et al.
Description: Article on Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298 K.
Contributing Partner: UNT College of Arts and Sciences
Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase

Abraham Model Correlations for Estimating Solute Transfer of Neutral Molecules into Anhydrous Acetic Acid from Water and from the Gas Phase

Date: September 1, 2015
Creator: Stovall, Dawn M.; Schmidt, Amber; Dai, Colleen; Zhang, Shoshana; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on Abraham model correlations for estimating solute transfer of neutral molecules into anhydrous acetic acid from water and from the gas phase.
Contributing Partner: UNT College of Arts and Sciences
Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate

Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl) trifluorophosphate

Date: 2013
Creator: Jiang, Rui; Anderson, Jared L.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on Abraham model correlations for predicting gas-to-liquid partition coefficients and activity coefficients of organic solutes.
Contributing Partner: UNT College of Arts and Sciences
Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase

Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase

Date: September 2011
Creator: Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Description: Article on Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase.
Contributing Partner: UNT College of Arts and Sciences
Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase

Abraham Model Correlations for Solute Transfer into 2-Ethoxyethanol from Water and from the Gas Phase

Date: August 1, 2015
Creator: Sedov, Igor A.; Stolov, Mikhail; Hart, Erin; Grover, Damini; Zettl, Heidi; Koshevarova, Victoria et al.
Description: Article on Abraham model correlations for solute transfer into 2-ethoxyethanol from water and from the gas phase.
Contributing Partner: UNT College of Arts and Sciences
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane

Abraham Model Correlations for 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.
Description: Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
Contributing Partner: UNT College of Arts and Sciences
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Date: July 12, 2006
Creator: Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).
Contributing Partner: UNT College of Arts and Sciences
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Date: January 29, 2013
Creator: Goerigk, Lars; Karton, Amir; Martin, Jan M.L. & Radom, Leo
Description: This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Contributing Partner: UNT College of Arts and Sciences
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