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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
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
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
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
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: Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the utilization of the correlation consistent basis sets.
Contributing Partner: UNT College of Arts and Sciences
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 and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches

Date: October 19, 2009
Creator: Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
Description: Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
Contributing Partner: UNT College of Arts and Sciences
A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

Date: December 22, 2010
Creator: Laskowski, Carl A.; Miller, Alexander J.M.; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Description: This article discusses a two-coordinate nickel imido complex that effects C-H amination.
Contributing Partner: UNT College of Arts and Sciences
Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures

Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures

Date: 2010
Creator: Calzolari, Arrigo; Jin, Wei; Reutt-Robey, Janice E. & Buongiorno Nardelli, Marco
Description: Article on substrate-mediated intermolecular hybridization in binary phthalocyanine superstructures.
Contributing Partner: UNT College of Arts and Sciences
Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2

Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2

Date: February 19, 2009
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Description: Article discussing unusual electronic features and reactivity of the dipyridylazaallyl ligand and characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N and [(TMS)2NFe] 2(smif)2.
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
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
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
Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111)

Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111)

Date: April 23, 2010
Creator: Santagata, Nancy M.; Lakhani, Amit M.; Davis, Bryce F.; Luo, Pengshun; Buongiorno Nardelli, Marco & Pearl, Thomas P.
Description: Article on the chiral steering of molecular organization in the limit of weak adsorbate-substrate interactions.
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
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
Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity

Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity

Date: 2008
Creator: Tekarli, Sammer M.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Description: This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.
Contributing Partner: UNT College of Arts and Sciences
Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes

Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes

Date: May 18, 2010
Creator: Hwang, Jun Y.; Singh, Antariksh; Chaudhari, Mrunalkumar; Tiley, Jaimie S.; Zhu, Y. T. (Yuntian T.), 1963-; Du, Jincheng et al.
Description: Article discussing the templated growth of hexagonal nickel carbon nanocrystals on vertically aligned carbon nanotubes.
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
Thermodynamic Properties of Quinoxaline-1,4-Dioxide Derivatives: A Combined Experimental and Computational Study

Thermodynamic Properties of Quinoxaline-1,4-Dioxide Derivatives: A Combined Experimental and Computational Study

Date: March 16, 2004
Creator: Silva, Maria D. M. C. Ribeiro da; Gomes, José R. B.; Gonçalves, Jorge M.; Sousa, Emanuel A.; Pandey, Siddharth & Acree, William E. (William Eugene)
Description: Article on thermodynamic properties of quinoxaline-1,4-dioxide derivatives and a combined experimental and computational study.
Contributing Partner: UNT College of Arts and Sciences
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Date: December 20, 2011
Creator: Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Description: Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Contributing Partner: UNT College of Arts and Sciences
CO Adsorption on Noble Metal Clusters: Local Environment Effects

CO Adsorption on Noble Metal Clusters: Local Environment Effects

Date: March 7, 2011
Creator: Buongiorno Nardelli, Marco; Morrow, Brian H.; Resasco, Daniel E. & Striolo, Alberto
Description: Article on CO adsorption on noble metal clusters and local environmental effects.
Contributing Partner: UNT College of Arts and Sciences
Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Date: May 6, 2005
Creator: Matos, M. Agostinha R.; Morais, Victor M. F.; Silva, Maria D. M. C. Ribeiro da; Marques, Marta C. F.; Sousa, Emanuel A.; Castiñeiras, Jorge P. et al.
Description: Article discussing thermochemical and theoretical studies of dimethylpyridine-2,6-dicarboxylate and pyridine-2,3-, pyridine-2,5- and pyridine-2,6-dicarboxylic acids.
Contributing Partner: UNT College of Arts and Sciences
[Review] Computational Inorganic and Bioinorganic Chemistry

[Review] Computational Inorganic and Bioinorganic Chemistry

Date: April 28, 2010
Creator: Cundari, Thomas R., 1964-
Description: This article reviews the book "Computational Inorganic and Bioinorganic Chemistry," edited by Edward I. Solomon, Robert A. Scott, and R. Bruce King.
Contributing Partner: UNT College of Arts and Sciences
Bottom-up assembly of metallic germanium

Bottom-up assembly of metallic germanium

Date: August 10, 2015
Creator: Scappucci, Giordano; Klesse, Wolfgang M.; Yeoh, LaReine A.; Carter, Damien J.; Warschkow, Oliver; Marks, Nigel A. et al.
Description: This article demonstrates that free electrons from distinct 2D dopant layers coalesce into a homogeneous 3D conductor using anisotropic quantum interference measurements, atom probe tomography, and density functional theory.
Contributing Partner: UNT College of Engineering
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