68 Matching Results

Search Results

Results: 1 - 24 next
open access

Mechanism of strain release in carbon nanotubes

Description: Article on the mechanism of strain release in carbon nanotubes.
Date: February 15, 1998
Creator: Buongiorno Nardelli, Marco; Yakobson, Boris I. & Bernholc, Jerry
Partner: UNT College of Arts and Sciences
open access

Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation

Description: Article discussing reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates and stoichiometric and catalytic C-H activation.
Date: October 15, 2004
Creator: Pittard, Karl A.; Lee, John P.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Partner: UNT College of Arts and Sciences
open access

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

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).
Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Partner: UNT College of Arts and Sciences
open access

Excitation of the n=2 levels of hydrogen by proton impact for hydrogen beam diagnostics

Description: This article describes the atomic orbital close coupling results for excitation to the n=2 states to document the computational procedure adopted and to convey new insight into the behavior of these fundamental cross sections.
Date: January 15, 2015
Creator: Schultz, David R. & Ovchinnikov, S.Y.
Partner: UNT College of Arts and Sciences
open access

State-selective charge transfer cross sections for light ion impact of atomic hydrogen

Description: This article compares results of approaches applicable in a lower impact energy regime by benchmarking them using key experimental data in order to make knowledge of these cross sections available across the range parameters needed by fusion plasma diagnostics.
Date: January 15, 2015
Creator: Schultz, David R.; Stancil, P.C. & Havener, C.C.
Partner: UNT College of Arts and Sciences
open access

A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites

Description: This article discusses research that has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands.
Date: March 15, 2003
Creator: Cooney, Katharine D.; Cundari, Thomas R., 1964-; Hoffman, Norris W.; Pittard, Karl A.; Temple, M. Danielle & Zhao, Yong
Partner: UNT College of Arts and Sciences
open access

Structural Consideration in Designing Organotin Polyethers to Arrest the Growth of Breast Cancer Cells In Vitro

Description: The article looks at antitumor activity using a matched pair of cell lines MDA-MB-231 cells that are estrogen-independent, estrogen receptor negative and MCF-7 cells, a cell line that is estrogen receptor (ER) positive. Those polyethers that contained a O-phenyl unit were able to significantly inhibit the non-estrogen sensitive cell line but were much less effective against the estrogen sensitive cell line; that is, the human breast cancer cell line MDA-MB-231 showed better test results for pol… more
Date: April 15, 2011
Creator: Carraher, Charles E., Jr.; Roner, Michael R.; Shahi, Kimberly & Barot, Girish
Partner: UNT College of Arts and Sciences
open access

Deduction of physiochemical properties from solubilities: 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples

Description: Article discussing the deduction of physiochemical properties from solubilities and 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples.
Date: April 15, 2015
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene); Brumfield, Michela; Hart, Erin; Pipersburgh, Lila; Mateja, Katherine et al.
Partner: UNT College of Arts and Sciences
open access

On the Solubility of Quercetin

Description: Article discussing the solubility of quercetin. The authors have applied a methodology based on linear free energy equations for water-solvent and gas-solvent partitions to study solubilities.
Date: May 15, 2014
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences
Back to Top of Screen