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826 Matching Results
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Transition Metal Imido Complexes
Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.
Date:
September 1, 1992
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure
This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.
Date:
May 1994
Creator:
Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen
Object Type:
Article
System:
The UNT Digital Library
High-Valent Transition-Metal Alkylidene Complexes: Effect of Ligand and Substituent Modification
Article on high-valent transition-metal alkylidene complexes and the effect of ligand and substituent modification.
Date:
1992
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
Object Type:
Article
System:
The UNT Digital Library
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes
Article discussing research on the calculation of methane C-H oxidative addition trajectory and a comparison to experiment and methane activation by high-valent complexes.
Date:
January 1994
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes
This article discusses small molecule elimination from group IVB (Ti, Zr, Hf) amido complexes. An ab initio quantum chemical analysis of HX (X = H, CH₃, Cl, NH₂, SiH₃) elimination by group IVB (Ti, Zr, Hf) amidos (H₂(X)M - NH₂ → H₂M = NH + HX), of interest in the context of CVD precursor design, is reported.
Date:
May 1993
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
Object Type:
Article
System:
The UNT Digital Library
[Review] Deciphering the Chemical Code: Bonding Across the Periodic Table
This article reviews the book "Deciphering the Chemical Code: Bonding Across the Periodic Table," by Nicolaos D. Epiotis.
Date:
August 20, 1997
Creator:
Cundari, Thomas R., 1964-
Object Type:
Review
System:
The UNT Digital Library
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.
Date:
April 4, 1998
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type:
Article
System:
The UNT Digital Library
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods
This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
Date:
January 22, 1998
Creator:
Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
Object Type:
Article
System:
The UNT Digital Library
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites
Article on a 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.
Object Type:
Article
System:
The UNT Digital Library
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-
Object Type:
Article
System:
The UNT Digital Library
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.
Date:
August 7, 1997
Creator:
Cundari, Thomas R., 1964- & Raby, Philip D.
Object Type:
Article
System:
The UNT Digital Library
Quantitative Computational Thermochemistry of Transition Metal Species
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.
Date:
May 15, 2007
Creator:
DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date:
March 10, 2011
Creator:
Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
Date:
June 2, 2009
Creator:
Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
Article discussing the performance of density functional theory for 3d transition metal-containing complexes and the 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.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Montpellier and Bromine
Article recounting the history of the element Bromine, including its discovery in the salt lagoons of the Montpellier region of France by Antoine-Jérome Balard. Maps of the region and of Balard's birthplace are presented.
Date:
Autumn 2001
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
The Gas That Wouldn't Burn
Article describing how Alpha Chi Sigma members were involved with the events described on a pictured Kansas historical marker relating to the discovery of helium in a deposit of natural gas.
Date:
Summer 2012
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Germanium
Article recounting the history of the element Germanium, including background material on mining in Germany and the isolation of Germanium by Clemens A. Winkler. Tourist information is provided regarding Winkler's laboratory and mines open to the public as museums.
Date:
Summer 2001
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Carl Wilhelm Scheele
Article describing the career and discoveries of Carl Wilhelm Scheele. Tourist information regarding locations important to Scheele's life are visited and discussed.
Date:
Spring 2005
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Thorium
Article recounting the discovery of the element Thorium in Norway by Hans Morten Thrane Esmark. Maps and tourist information regarding the area are provided.
Date:
Winter 2001
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Joseph Priestley
Article describing the career and discoveries of Joseph Priestley. Tourist information regarding locations important to Priestley's life are visited and discussed.
Date:
Summer 2005
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Soddy and Isotopes
Article describing Frederick Soddy's career and research of isotopes. Tourist information is included for areas significant to Soddy's life and work.
Date:
Winter 2010
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Jöns Jakob Berzelius
Article describing the life and career of Jöns Jakob Berzelius. Tourist information regarding locations significant to his history is included.
Date:
Winter 2007
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Yttrium and Johan Gadolin
Article describing the life and career of Johan Gadolin. Tourist information regarding locations significant to his history is included.
Date:
Spring 2008
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library