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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 1990-1999
 Collection: UNT Scholarly Works
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
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
Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes

Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes

Date: May 1993
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Description: 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.
Contributing Partner: UNT College of Arts and Sciences
High-Valent Transition-Metal Alkylidene Complexes: Effect of Ligand and Substituent Modification

High-Valent Transition-Metal Alkylidene Complexes: Effect of Ligand and Substituent Modification

Date: 1992
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Description: Article on high-valent transition-metal alkylidene complexes and the effect of ligand and substituent modification.
Contributing Partner: UNT College of Arts and Sciences
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes

Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes

Date: January 1994
Creator: Cundari, Thomas R., 1964-
Description: 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.
Contributing Partner: UNT College of Arts and Sciences
Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes

Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes

Date: July 1991
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Description: Article discussing principal resonance contributors to high-valent, transition-metal alkylidene complexes.
Contributing Partner: UNT College of Arts and Sciences
Transition Metal Imido Complexes

Transition Metal Imido Complexes

Date: September 1, 1992
Creator: Cundari, Thomas R., 1964-
Description: Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.
Contributing Partner: UNT College of Arts and Sciences
An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure

An Effective Core Potential Study of Transition-Metal Chalcogenides. 1. Molecular Structure

Date: May 1994
Creator: Benson, Michael T.; Cundari, Thomas R., 1964-; Lim, Soon J.; Nguyen, Hoang D. & Pierce-Beaver, Karen
Description: This article discusses an effective core potential study of transition-metal chalcogenides O, S, Se, and Te.
Contributing Partner: UNT College of Arts and Sciences
[Review] Chemistry of Advanced Materials: An Overview

[Review] Chemistry of Advanced Materials: An Overview

Date: December 29, 1998
Creator: Cundari, Thomas R., 1964-
Description: This book review discusses 'Chemistry of Advanced Materials: An Overview', edited by Leonard V. Interrante from Renssalaer Polytechnic Institute, and Mark J. Hampden-Smith from the University of New Mexico.
Contributing Partner: UNT College of Arts and Sciences
Structural Dichotomy in Six-Coordinate d⁰ Complexes: Trigonal Prismatic (ᵗBu₃SiC≡C)₆Ta⁻ and Octahedral (ᵗBu₃SiC≡C)₆M²⁻ (M = Zr, Hf)

Structural Dichotomy in Six-Coordinate d⁰ Complexes: Trigonal Prismatic (ᵗBu₃SiC≡C)₆Ta⁻ and Octahedral (ᵗBu₃SiC≡C)₆M²⁻ (M = Zr, Hf)

Date: September 19, 1998
Creator: Vaid, Thomas P.; Veige, Adam S.; Lobkovsky, Emil B.; Glassey, Wingfield V.; Wolczanski, Peter T.; Liable-Sands, Louise M. et al.
Description: Article discussing structural dichotomy in six-coordinate d⁰ complexes and trigonal prismatic (ᵗBu₃SiC≡C)₆Ta⁻ and octahedral (ᵗBu₃SiC≡C)₆M²⁻ (M ≡ Zr, Hf).
Contributing Partner: UNT College of Arts and Sciences
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