UNT College of Arts and Sciences - 810 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

Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents

Article on acid-base indicators and transition colours and pH ranges determined in select aqueous-organic mixed solvents.

Date: March 28, 1995

Creator: Tucker, Sheryl A. (Sheryl Ann); Bates, Heather C. & Acree, William E. (William Eugene)

Item Type: Article

open access

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).

Date: October 19, 2009

Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-

Item Type: Article

open access

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.

Date: October 6, 2007

Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent

Item Type: Article

open access

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Article on the activation of water on the TiO2 (110) surface.

Date: February 8, 2012

Creator: Miao, Meng; Liu, Yingchun; Wang, Qi; Wu, Tao; Huang, Liping; Gubbins, Keith E. et al.

Item Type: Article

open access

Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains

Article on activity coefficients at infinite dilution for organic compounds dissolved in 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids having six-, eight-, and ten-carbon alkyl chains.

Date: October 31, 2012

Creator: Acree, William E. (William Eugene); Baker, Gary A.; Revelli, Anne-Laure; Moïse, Jean-Charles & Mutelet, Fabrice

Item Type: Article

open access

Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons

Article discussing activity coefficients at infinite dilution for organic solutes dissolved in three 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids bearing short linear alkyl side chains of three to five carbons.

Date: July 30, 2013

Creator: Mutelet, Fabrice; Hassan, El-Sayed R. E.; Stephens, Timothy W.; Acree, William E. (William Eugene) & Baker, Gary A.

Item Type: Article

open access

Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids

Article on activity coefficients at infinite dilution of organic compounds in four new imidazolium-based ionic liquids.

Date: June 2, 2011

Creator: Moïse, Jean-Charles; Mutelet, Fabrice; Jaubert, Jean-Noël; Grubbs, Laura M.; Acree, William E. (William Eugene) & Baker, Gary A.

Item Type: Article

open access

Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography

Article on activity coefficients at infinite dilution of organic compounds in trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide using inverse gas chromatography.

Date: February 2, 2009

Creator: Revelli, Anne-Laure; Sprunger, Laura M.; Gibbs, Jennifer; Acree, William E. (William Eugene); Baker, Gary A. & Mutelet, Fabrice

Item Type: Article

open access

Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?

Article on ad-dimers on strained carbon nano-tubes.

Date: November 15, 1999

Creator: Orlikowski, Daniel; Buongiorno Nardelli, Marco; Bernholc, Jerry & Roland, Christopher

Item Type: Article

open access

Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.

Date: March 9, 2017

Creator: Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.

Item Type: Article

open access

Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis

Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.

Date: April 23, 2005

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

Item Type: Article

open access

Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses

Article on air to muscle and blood/plasma to muscle distribution of volatile organic compounds and drugs and linear free energy analyses.

Date: April 20, 2006

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

Item Type: Article

open access

ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding

This article reports a targeted search for single nucleotide polymorphisms (SNPs) and functional impact characterization of human ALKBH family dioxygenases related to prostate cancer.

Date: February 23, 2017

Creator: Walker, Alice R.; Silvestrov, Pavel; Müller, Tina A.; Podolsky, Robert H.; Dyson, Gregory; Hausinger, Robert P. et al.

Item Type: Article

open access

Ammonia Oxidation at High Pressure and Intermediate Temperatures

This article describes ammonia oxidation experiments conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K.

Date: May 10, 2016

Creator: Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Marshall, Paul & Glarborg, Peter

Item Type: Article

open access

Analysis of immobilized artificial membrane retention factors for both neutral and ionic species

Article on the analysis of immobilized artificial membrane retention factors for both neutral and ionic species.

Date: May 10, 2013

Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Fahr, Alfred & Liu, Xiangli

Item Type: Article

open access

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: unknown

Creator: Iosub-Amir, Anat

Item Type: Article

open access

The Antropoff Periodic Table found at UC Berkeley

Article discussing the Andreas von Antropoff Periodic Table found at the University of California at Berkeley.

Date: Autumn 2013

Creator: Marshall, James L., 1940- & Marshall, Virginia R.

Item Type: Article

open access

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 21, 2017

Creator: Naef, Rudolf & Acree, William E. (William Eugene)

Item Type: Article

open access

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.

Date: January 19, 2008

Creator: DeYonker, Nathan J.; Mintz, Benjamin; Cundari, Thomas R., 1964- & Wilson, Angela K.

Item Type: Article

open access

Applications of Hydrogen Gas Getters in Mass Spectrometry

Patent relating to applications of hydrogen gas getters in mass spectrometry.

Date: July 1, 2010

Creator: Verbeck, Guido F.

Item Type: Patent

open access

Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.

Date: June 5, 2008

Creator: Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.

Item Type: Article

open access

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.

Date: January 21, 2009

Creator: Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.

Item Type: Article

open access

ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure

Article discussing ASPARTATE 458 of human glutathione synthetase.

Date: August 5, 2011

Creator: Brown, Teresa R.; Drummond, Michael L.; Barelier, Sarah; Crutchfield, Amanda S.; Dinescu, Adriana; Slavens, Kerri D. et al.

Item Type: Article

UNT College of Arts and Sciences - 810 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

Acid-Base Indicators: Transition Colours and pH Ranges Determined in Select Aqueous-Organic Mixed Solvents

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains

Activity Coefficients at Infinite Dilution for Organic Solutes Dissolved in Three 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Bearing Short Linear Alkyl Side Chains of Three to Five Carbons

Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids

Activity Coefficients at Infinite Dilution of Organic Compounds in Trihexyl(tetradecyl)phosphonium Bis(trifluoromethylsulfonyl)imide Using Inverse Gas Chromatography

Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?

Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis

Air to Muscle and Blood/Plasma to Muscle Distribution of Volatile Organic Compounds and Drugs: Linear Free Energy Analyses

ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding

Ammonia Oxidation at High Pressure and Intermediate Temperatures

Analysis of immobilized artificial membrane retention factors for both neutral and ionic species

The anti-apoptotic proteins NAF-1 and iASPP interact to drive apoptosis in cancer cells

The Antropoff Periodic Table found at UC Berkeley

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

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Applications of Hydrogen Gas Getters in Mass Spectrometry

Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph

Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions

ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure