UNT College of Arts and Sciences - 15 Matching Results

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

This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.

Date: January 29, 2013

Creator: Goerigk, Lars; Karton, Amir; Martin, Jan M. L. & Radom, Leo

Item Type: Article

open access

Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane

Article on the correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane.

Date: October 29, 2004

Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)

Item Type: Article

open access

Energetics of the N-O Bonds in 2-Hydroxyphenazine-di-N-oxide

Article on energetics of the N-O bonds in 2-hydroxyphenazine-di-N-oxide.

Date: July 29, 2005

Creator: Gomes, José R. B.; Sousa, Emanuel A.; Gonçalves, Jorge M.; Monte, Manuel J. S.; Gomes, Paula; Pandey, Siddharth et al.

Item Type: Article

open access

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.

Item Type: Article

open access

The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients

Article on the hydrogen bond properties of water from 273 K to 573 K and equations for the prediction of gas-water partition coefficients.

Date: March 29, 2012

Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)

Item Type: Article

open access

Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene

Article on kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene.

Date: January 29, 2000

Creator: Tichenor, LeAnn B.; Graham, John L.; Yamada, Takahiro; Taylor, Philip H.; Peng, Jingping; Hu, Xiaohua et al.

Item Type: Article

open access

[Review] Chemistry of Advanced Materials: An Overview

This article reviews the book "Chemistry of Advanced Materials: An Overview," edited by Leonard V. Interrante and Mark J. Hampden-Smith.

Date: December 29, 1998

Creator: Cundari, Thomas R., 1964-

Item Type: Review

open access

Solubility of Anthracene in Multicomponent Solvent Mixtures Containing Propanol, Butanol, and Alkanes

Article on the solubility of anthracene in multicomponent Solvent Mixtures Containing Propanol, Butanol, and Alkanes.

Date: May 29, 1999

Creator: Deng, Taihe; Horiuchi, Satoru; De Fina, Karina M.; Hernández, Carmen E. & Acree, William E. (William Eugene)

Item Type: Article

open access

Solubility of Anthracene in Ternary 2,2,4-Trimethylpentane + Propanol + 1-Pentanol and 2,2,4-Trimethylpentane + Butanol + 1-Pentanol Mixtures

Article on the solubility of anthracene in ternary 2,2,4-trimethylpentane + propanol + 1-pentanol and 2,2,4-trimethylpentane + butanol + 1-pentanol mixtures.

Date: February 29, 2008

Creator: Blake-Taylor, Brooke H.; Martine, Beth A. & Acree, William E. (William Eugene)

Item Type: Article

open access

Solubility of Anthracene in Ternary 2-Butoxyethanol + Alkane + Propanol Solvent Mixtures

Article on the solubility of anthracene in ternary 2-butoxyethanol + alkane + propanol solvent mixtures.

Date: January 29, 1999

Creator: Deng, Taihe; Horiuchi, Satoru; Roy, Lindsay Elizabeth & Acree, William E. (William Eugene)

Item Type: Article

open access

Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + 2,2,4-Trimethylpentane Solvent Mixtures at 298.15 K

Article on the solubility of anthracene in ternary methyl tert-butyl ether + alcohol + 2,2,4-trimethylpentane solvent mixtures at 298.15 K.

Date: April 29, 2000

Creator: Pribyla, Karen J.; Ezell, Christopher; Van, Tiffany T. & Acree, William E. (William Eugene)

Item Type: Article

open access

Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + Heptane Solvent Mixtures at 298.15 K

Article on the solubility of anthracene in ternary methyl tert-butyl ether + alcohol + heptane solvent mixtures at 298.15 K.

Date: April 29, 2000

Creator: Pribyla, Karen J.; Chuca, Ivette; Van, Tiffany T. & Acree, William E. (William Eugene)

Item Type: Article

open access

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Article discussing the stability studies of transition-metal linkage isomers using quantum mechanical methods and groups 11 and 12 transition metals.

Date: April 29, 2005

Creator: Buda, Corneliu; Kazi, Abul B.; Dinescu, Adriana & Cundari, Thomas R., 1964-

Item Type: Article

open access

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.

Item Type: Article

open access

The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations

Article on the transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate and descriptors for pyridinium cations.

Date: June 29, 2010

Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)

Item Type: Article

UNT College of Arts and Sciences - 15 Matching Results

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

Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane

Energetics of the N-O Bonds in 2-Hydroxyphenazine-di-N-oxide

Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients

Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene

[Review] Chemistry of Advanced Materials: An Overview

Solubility of Anthracene in Multicomponent Solvent Mixtures Containing Propanol, Butanol, and Alkanes

Solubility of Anthracene in Ternary 2,2,4-Trimethylpentane + Propanol + 1-Pentanol and 2,2,4-Trimethylpentane + Butanol + 1-Pentanol Mixtures

Solubility of Anthracene in Ternary 2-Butoxyethanol + Alkane + Propanol Solvent Mixtures

Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + 2,2,4-Trimethylpentane Solvent Mixtures at 298.15 K

Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + Heptane Solvent Mixtures at 298.15 K

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Surface core-level binding energy shifts for MgO(100)

The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations