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The Synergy Between Qualitative Theory, Quantitative Calculations, and Direct Experiments in Understanding, Calculating, and Measuring the Energy Differences Between the Lowest Singlet and Triplet States of Organic Diradicals

Description: Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.
Date: April 18, 2011
Creator: Lineberger, W. Carl & Borden, Weston T.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Rediscovery of the Elements: Hafnium

Description: Article describing the search for element 72, the scientists involved, and the nationalist politics surrounding the discovery. Tourist information is included for areas significant to the history of hafnium.
Date: Autumn 2011
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Rediscovery of the Elements: Thallium, Crookes, and Lamy

Description: Article describing the nearly simultaneous discovery of thallium by William Crookes and Claude-August Lamy. Tourist information is included for areas in London, England, and Lille, France, that are significant to the lives of these two men.
Date: Winter 2011
Creator: Marshall, James L., 1940- & Marshall, Virginia R.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties

Description: The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of r… more
Date: December 2011
Creator: Oyedepo, Gbenga A.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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