The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation

The correlation-consistent composite approach: Implementation of the resolution-of-the-identity approximation

Date: April 2, 2009
Creator: Lai, Jeremy; Wilson, Angela K. & Prascher, Brian
Description: This presentation discusses research on the correlation-consistent composite approach (ccCA). This research experiment tested RI-ccCA with G2/97 test set, over 100 second-row and third-row molecules, used Molpro, a computational chemistry software package, and the University of North Texas (UNT) Department of Chemistry's CRUNTCh supercomputers.
Contributing Partner: UNT Honors College
The Possible Existence of Molecules BrKrCCKrBr and FKrCCKrCCKrF

The Possible Existence of Molecules BrKrCCKrBr and FKrCCKrCCKrF

Date: April 2, 2009
Creator: Shi, Katheryn; Wilson, Angela K. & Wilson, Brent
Description: This presentation discusses research on the possible existence of molecules BrKrCCKrBr and FKrCCKrCCKrF.
Contributing Partner: UNT Honors College
Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species

Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species

Date: April 15, 2010
Creator: Shi, Katheryn; Wilson, Angela K. & Wilson, Brent
Description: This presentation discusses research on the quantum mechanical prediction of the existence of rare gas-bound species.
Contributing Partner: UNT Honors College
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

Date: March 17, 2006
Creator: DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses the correlation consistent composite approach (ccCA) as an alternative for computing molecular energies.
Contributing Partner: UNT College of Arts and Sciences
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces. Heterogeneous catalysis is compared with the homogeneous models using transition metal β-diketiminato complexes, showing that both heterogeneous and homogeneous catalysis of CO₂ reduction display the same energetic trend as a function of metal.
Contributing Partner: UNT College of Arts and Sciences
Carbon Dioxide Migration Pathways in Proteins

Carbon Dioxide Migration Pathways in Proteins

Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: This article discusses carbon dioxide migration pathways in proteins.
Contributing Partner: UNT College of Arts and Sciences
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study

Date: June 5, 2013
Creator: Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
Contributing Partner: UNT College of Arts and Sciences
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

Date: July 2, 2009
Creator: Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: This article discusses the performance of density functional theory for 3d transition metal-containing complexes. The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (ccpVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems.
Contributing Partner: UNT College of Arts and Sciences
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: This article discusses computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.
Contributing Partner: UNT College of Arts and Sciences
Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

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.
Description: This article discusses the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. The authors applied the ccCA to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr.
Contributing Partner: UNT College of Arts and Sciences
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