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
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 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
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
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: Article discussing research on carbon dioxide migration pathways in proteins.
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: Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
Contributing Partner: UNT College of Arts and Sciences
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: Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
Contributing Partner: UNT College of Arts and Sciences
Quantitative Computational Thermochemistry of Transition Metal Species

Quantitative Computational Thermochemistry of Transition Metal Species

Date: May 15, 2007
Creator: DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.
Contributing Partner: UNT College of Arts and Sciences
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Date: October 19, 2007
Creator: Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-
Description: This article discusses performance of the correlation consistent composite approach for transition states.
Contributing Partner: UNT College of Arts and Sciences
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites

Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites

Date: March 11, 2010
Creator: Uddin, Jamal; Baskes, Michael I.; Srivilliputhur, Srinivasan; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article on a modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites.
Contributing Partner: UNT College of Arts and Sciences
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