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Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS).
Date:
September 21, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Effects of Geminal Methyl Groups on the Tunnelling Rates in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperature
Article on the effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.
Date:
2011
Creator:
Zhang, Xue; Hrovat, David A.; Datta, Ayan & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Photoelectron Spectroscopic Study of the Oxyallyl Diradical
Article on a photoelectron spectroscopic study of the oxyallyl diradical.
Date:
February 16, 2011
Creator:
Ichino, Takatoshi; Villano, Stephanie M.; Gianola, Adam J.; Goebbert, Daniel J.; Velarde, Luis; Sanov, Andrei et al.
Object Type:
Article
System:
The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date:
April 20, 2011
Creator:
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
Article discussing forty years of fruitful chemical collaborations and the author's perspective on collaborative research in eight different areas of organic and theoretical chemistry.
Date:
March 31, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Experimental and Computational Studies of the Isomerization Reactions of Bidentate Phosphine Ligands in Triosmium Clusters: Kinetics of the Rearrangements from Bridged to Chelated Isomers and X-ray Structures of the Clusters Os3 (CO)10 (dppbz), 1,1-Os3 (CO)10 (dppbzF4), HOs3 (CO)9 [μ -1,2-PhP (C6H4-ɳ1) C6H4PPh2], and HOs3 (CO)9- [μ-1,2-PhP (C6H4-ɳ 1) C6F4PPh2]
Article on experimental and computational studies of the isomerization reactions of bidentate phosphine ligands in triosmium clusters.
Date:
February 22, 2011
Creator:
Zhang, Xue; Kandala, Srikanth; Yang, Li; Watson, William H.; Wang, Xiaoping; Hrovat, David A. et al.
Object Type:
Article
System:
The UNT Digital Library
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
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, 2012
Creator:
Lineberger, W. Carl & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
Date:
May 12, 2011
Creator:
Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type:
Article
System:
The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date:
December 20, 2011
Creator:
Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type:
Article
System:
The UNT Digital Library
Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes
This article discusses mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes.
Date:
November 8, 2011
Creator:
McKeown, Bradley A.; Gonzalez, Hector Emanuel; Friedfeld, Max R.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type:
Article
System:
The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
Date:
July 19, 2011
Creator:
Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
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
Rediscovery of the Elements: The Curious Case of Vestium
Article describing Jedrzej Sniadecki's career and his flawed findings regarding vestium. Tourist information is included for areas significant to Sniadecki's life and work.
Date:
Summer 2011
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Thallium, Crookes, and Lamy
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.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Hafnium
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.
Object Type:
Article
System:
The UNT Digital Library
Statue of James Prescott Joule
Front cover of the spring 2011 issue of the Hexagon, which features a statue James Joule wearing a coat and sitting in a chair. The inside cover includes a table of contents, a list of staff, an editorial, and a description of the cover.
Date:
Spring 2011
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
St. Anne's Church in Vilnius, Lithuania
Front cover of the 2011 issue of The Hexagon, featuring St. Anne's church in Vilnius, Lithuania. The Gothic red brick building looms above a street bustling with activity. The inside cover contains a table of contents, staff credits, an editorial, and a description of the front cover.
Date:
Summer 2011
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
The 2011 Beta Eta Spring Banquet. Celebration of Rediscovery of the Elements
Article describing an Eta Beta celebration of the completion of James and Virginia Marshall's "Rediscovery of the Elements." Photographs from the event are included. Three separate articles appear on the right side of the page.
Date:
Summer 2011
Creator:
Marshall, James L., 1940-
Object Type:
Article
System:
The UNT Digital Library
Recent Foolery in the Periodic Table
Article which satirically claims that several elements on the periodic table were faked.
Date:
Winter 2011
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Electronic properties of the graphene/6H-SiC(0001̅ ) interface: A first-principles study
This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface.
Date:
July 27, 2011
Creator:
Jayasekera, Thushari; Xu, Shu; Kim, Ki Wook & Buongiorno Nardelli, Marco
Object Type:
Article
System:
The UNT Digital Library
Electron transport properties of bilayer graphene
This article discusses electron transport properties of bilayer graphene.
Date:
November 23, 2011
Creator:
Li, X.; Borysenko, K. M.; Buongiorno Nardelli, Marco & Kim, Ki Wook
Object Type:
Article
System:
The UNT Digital Library
Correlation of solute transfer into alkane solvents from water and from the gas phase with updated Abraham model equations
This article discusses the correlation of solute transfer into alkane solvents from water and from the gas phase with updated Abraham model equations.
Date:
August 25, 2011
Creator:
Stephens, Timothy W.; Quay, Amanda N.; Chou, Vicky; Loera, Matthew; Shen, Connie; Wilson, Anastasia et al.
Object Type:
Article
System:
The UNT Digital Library
Correlation of Solute Transfer Into Toluene and Ethylbenzene from Water and from the Gas Phase Based on the Abraham Model
This article discusses correlation of solute transfer into toluene and ethylbenzene from water and from the gas phase based on the Abraham model.
Date:
2011
Creator:
Stephens, Timothy W.; Loera, Matthew; Quay, Amanda N.; Chou, Vicky; Shen, Connie; Wilson, Anastasia et al.
Object Type:
Article
System:
The UNT Digital Library
Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model
Book chapter on the selection of ionic liquid solvents for chemical separations based on the Abraham model.
Date:
February 21, 2011
Creator:
Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Object Type:
Book Chapter
System:
The UNT Digital Library