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Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

Date: August 7, 1997
Creator: Cundari, Thomas R., 1964- & Raby, Philip D.
Description: This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.
Contributing Partner: UNT College of Arts and Sciences
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Description: This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Contributing Partner: UNT College of Arts and Sciences
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Description: Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.
Contributing Partner: UNT College of Arts and Sciences
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation

Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation

Date: September 5, 2008
Creator: Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Description: Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Contributing Partner: UNT College of Arts and Sciences
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation

Date: January 19, 2002
Creator: Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Description: This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Contributing Partner: UNT College of Arts and Sciences
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Date: March 8, 2000
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Description: This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Contributing Partner: UNT College of Arts and Sciences
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

Date: April 4, 1998
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Description: Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.
Contributing Partner: UNT College of Arts and Sciences
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

Date: January 22, 1998
Creator: Cundari, Thomas R., 1964-; Saunders, Leah & Sisterhen, Laura L.
Description: This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
Contributing Partner: UNT College of Arts and Sciences
Singlet Quenching of Tetraphenylporphyrin and its Metal Derivatives by Iron(III) Coordination Compounds

Singlet Quenching of Tetraphenylporphyrin and its Metal Derivatives by Iron(III) Coordination Compounds

Date: January 6, 1990
Creator: D'Souza, Francis & Krishnan, V.
Description: This article reports on the singlet quenching of 5, 10, 15, 20-tetraphenylporphyrin (H₂TPP) and its magnesium(II) and zinc(II) derivatives (MgTPP and ZnTPP) by a series of iron(III) coordination compounds bearing different ligand systems.
Contributing Partner: UNT College of Arts and Sciences
TrichOME: A Comparative Omics Database for Plant Trichomes

TrichOME: A Comparative Omics Database for Plant Trichomes

Date: January 2010
Creator: Dai, Xinbin; Wang, Guodong; Yang, Dong Sik; Tang, Yuhong; Broun, Pierre; Marks, M. David et al.
Description: Article on TrichOME, a comparative omics database for plant trichomes.
Contributing Partner: UNT College of Arts and Sciences
FAUST observations of ultraviolet sources in the directions of NGC 4038-39 and 6752

FAUST observations of ultraviolet sources in the directions of NGC 4038-39 and 6752

Date: December 29, 2000
Creator: Daniels, Julian; Brosch, Noah; Almoznino, Elchanan; Shemmer, Ohad; Bowyer, Stuart & Lampton, Michael
Description: This article discusses an analysis of ultraviolet observations with the FAUST shuttle-borne telescope toward the Antennae and NGC 6752 celestial regions resulting in the detection of 46 and 221 candidate sources respectively, for a signal-to-noise ratio of 8.
Contributing Partner: UNT College of Arts and Sciences
A cytochrome P450 monooxygenase commonly used for negative selection in transgenic plants causes growth anomalies by disrupting brassinosteroid signaling

A cytochrome P450 monooxygenase commonly used for negative selection in transgenic plants causes growth anomalies by disrupting brassinosteroid signaling

Date: April 15, 2011
Creator: Dasgupta, Kasturi; Ganesan, Savita; Manivasagam, Sindhu & Ayre, Brian G.
Description: Article on a cytochrome P450 monooxygenase commonly used for negative selection in transgenic plants causing growth anomalies by disrupting brassinosteroid signaling.
Contributing Partner: UNT College of Arts and Sciences
Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine

Quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine

Date: 2012
Creator: Dashtbozorgi, Zahra; Golmohammadi, Hassan & Acree, William E. (William Eugene)
Description: Article on quantitative structure-property relationship studies for predicting gas to carbon tetrachloride solvation enthalpy based on partial least squares, artificial neural network and support vector machine.
Contributing Partner: UNT College of Arts and Sciences
High Sensitivity Measurement of Implanted as in the Presence of Ge in Ge(x)Si(1-x)/Si Layered Alloys Using Trace Element Accelerator Mass Spectrometry

High Sensitivity Measurement of Implanted as in the Presence of Ge in Ge(x)Si(1-x)/Si Layered Alloys Using Trace Element Accelerator Mass Spectrometry

Date: December 11, 2000
Creator: Datar, Sameer A.; Wu, Liying; Guo, Baonian N.; Nigam, Mohit; Necsoiu, Daniela; Zhai, Y. J. et al.
Description: This article discusses high sensitivity measurement of implanted As in the presence of Ge in Ge(x)Si(1-x)/Si layered alloys using trace element accelerator mass spectrometry.
Contributing Partner: UNT College of Arts and Sciences
Binder Enhanced Refuse Derived Fuel

Binder Enhanced Refuse Derived Fuel

Date: April 12, 1995
Creator: Daugherty, Kenneth E.; Venables, Barney J. & Ohlsson, Oscar O.
Description: Patent relating to refuse derived fuels and more particularly to binder enhanced refuse derived fuel pellets and utilization of such pellets in solid-fuel fired furnaces.
Contributing Partner: UNT College of Arts and Sciences
The I' potential of the human auditory brainstem response to paired click stimuli

The I' potential of the human auditory brainstem response to paired click stimuli

Date: 2001
Creator: Davis-Gunter, Misha J.; Löwenheim, Hubert; Gopal, Kamakshi V. & Moore, Ernest J.
Description: Article discussing the I' potential of the human auditory brainstem response to paired click stimuli.
Contributing Partner: UNT College of Arts and Sciences
Solubility of Anthracene in Binary Alcohol + Acetonitrile Solvent Mixtures at 298.2 K

Solubility of Anthracene in Binary Alcohol + Acetonitrile Solvent Mixtures at 298.2 K

Date: January 1, 2003
Creator: De Fina, Karina M.; Abernathy, Sarah; Alexander, Karen; Olugbuyi, Comfort; Vance, Araina & Acree, William E. (William Eugene)
Description: Article on the solubility of anthracene in binary alcohol + acetonitrile solvent mixtures at 298.2 K.
Contributing Partner: UNT College of Arts and Sciences
Solubility of 2-Hydroxybenzoic Acid in Select Organic Solvents at 298.15 K

Solubility of 2-Hydroxybenzoic Acid in Select Organic Solvents at 298.15 K

Date: September 16, 1999
Creator: De Fina, Karina M.; Sharp, Tina L.; Roy, Lindsay Elizabeth & Acree, William E. (William Eugene)
Description: Article on the solubility of 2-hydroxybenzoic acid in select organic solvents at 298.15 K.
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
Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies

Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies

Date: November 27, 2007
Creator: DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Description: Article discussing combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes of the type TpRu(L)(NCMe)R [Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L = CO or PMe3].
Contributing Partner: UNT College of Arts and Sciences
The correlation-consistent composite approach: Application to the G3/99 test set

The correlation-consistent composite approach: Application to the G3/99 test set

Date: September 13, 2006
Creator: DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Description: Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
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: Article discussing research on 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: Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
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