Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

Date: May 2009
Creator: Prascher, Brian P.
Description: The development of the correlation consistent basis sets, cc-pVnZ (where n = D, T, Q, etc.) have allowed for the systematic elucidation of the intrinsic accuracy of ab initio quantum chemical methods. In density functional theory (DFT), where the cc-pVnZ basis sets are not necessarily optimal in their current form, the elucidation of the intrinsic accuracy of DFT methods cannot always be accomplished. This dissertation outlines investigations into the basis set requirements for DFT and how the intrinsic accuracy of DFT methods may be determined with a prescription involving recontraction of the cc-pVnZ basis sets for specific density functionals. Next, the development and benchmarks of a set of cc-pVnZ basis sets designed for the s-block atoms lithium, beryllium, sodium, and magnesium are presented. Computed atomic and molecular properties agree well with reliable experimental data, demonstrating the accuracy of these new s-block basis sets. In addition to the development of cc-pVnZ basis sets, the development of a new, efficient formulism of the correlation consistent Composite Approach (ccCA) using the resolution of the identity (RI) approximation is employed. The new formulism, denoted 'RI-ccCA,' has marked efficiency in terms of computational time and storage, compared with the ccCA formulism, without the introduction of ...
Contributing Partner: UNT Libraries
[Review] Computational Inorganic and Bioinorganic Chemistry

[Review] Computational Inorganic and Bioinorganic Chemistry

Date: April 28, 2010
Creator: Cundari, Thomas R., 1964-
Description: This book review discusses 'Computational Inorganic and Bioinorganic Chemistry', edited by Edward I. Solomon from Stanford University, Robert A. Scott from the University of Georgia Athens, and R. Bruce King from the University of Georgia Athens.
Contributing Partner: UNT College of Arts and Sciences
Metals in Chemistry and Biology: Computational Chemistry Studies

Metals in Chemistry and Biology: Computational Chemistry Studies

Date: May 2007
Creator: Dinescu, Adriana
Description: Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordinate β-diketiminate nickel(I) complex with a CO ligand was compared and contrasted with isoelectronic and isosteric copper(II) complexes. (4) Glutathione synthetase (GS), an enzyme that belongs to the ATP-grasp superfamily, catalyzes the (Mg, ATP)-dependent biosynthesis of glutathione (GSH) from γ-glutamylcysteine and glycine. The free and reactant forms of human GS (wild-type and glycine mutants) were modeled computationally by employing molecular dynamics simulations, as these currently have not been structurally characterized.
Contributing Partner: UNT Libraries
Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study

Hydrogen Adsorption on Platinum-Gold Bimetallic Nanoparticles: A Density Functional Theory Study

Date: June 24, 2013
Creator: Hu, Minmin; Linder, Douglas P.; Buongiorno Nardelli, Marco & Striolo, Alberto
Description: Article on hydrogen adsorption on platinum-gold bimetallic nanoparticles.
Contributing Partner: UNT College of Arts and Sciences
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Date: January 12, 2007
Creator: Stekolnikov, A. A.; Seino, Kaori; Bechstedt, Friedhelm; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Description: Article on hexagon versus trimer formation in In nanowires on Si(111).
Contributing Partner: UNT College of Arts and Sciences
Intrinsic electrical transport properties of monolayer silicene and MoS₂ from first principles

Intrinsic electrical transport properties of monolayer silicene and MoS₂ from first principles

Date: March 15, 2013
Creator: Li, Xiaodong; Mullen, Jeffrey T.; Jin, Zhenghe; Borysenko, Kostyantyn M.; Buongiorno Nardelli, Marco & Kim, Ki Wook
Description: Article on intrinsic electrical transport properties of monolayer silicene and MoS₂ from first principles.
Contributing Partner: UNT College of Arts and Sciences
First principles theory of artificial metal chains on NiAl(110) surface

First principles theory of artificial metal chains on NiAl(110) surface

Date: July 8, 2005
Creator: Calzolari, Arrigo & Buongiorno Nardelli, Marco
Description: Article on the first principles theory of artificial metal chains on NiAl(110) surface.
Contributing Partner: UNT College of Arts and Sciences
First-principles analysis of electron-phonon interactions in graphene

First-principles analysis of electron-phonon interactions in graphene

Date: March 16, 2010
Creator: Borysenko, Kostyantyn M.; Mullen, Jeffrey T.; Barry, E. A.; Paul, S.; Semenov, Yuriy G.; Zavada, J. M. et al.
Description: Article on first-principles analysis of electron-phonon interactions in graphene.
Contributing Partner: UNT College of Arts and Sciences
Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

Date: June 26, 2012
Creator: Figg, Travis M.; Holland, Patrick L. & Cundari, Thomas R., 1964-
Description: Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
Contributing Partner: UNT College of Arts and Sciences
First-Principles Theory of Correlated Transport through Nanojunctions

First-Principles Theory of Correlated Transport through Nanojunctions

Date: March 25, 2005
Creator: Ferretti, A.; Calzolari, Arrigo; Di Felice, R.; Manghi, F.; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
Description: Article on the first-principles theory of correlated transport through nanojunctions.
Contributing Partner: UNT College of Arts and Sciences
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