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  Partner: UNT College of Arts and Sciences
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

Date: April 20, 2011
Creator: Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T., 1943-
Description: This article discusses cooperative effects in the annelation of benzene by multiple etheno groups. Abstract: The results of B3LYP/6-31G(d) calculations show that there is a strong cooperative effect on the energies that result from annelating benzene with 1, 2, and 3 etheno groups, to form 3, 4, and 5 respectively. The etheno annelation energies have been decomposed into two major contributors - etheno annelation, with all the bonds in the six-membered ring constrained to have the same C-C bond length as in D6h benzene, and optimization of the C-C bond lengths in the annelated benzene ring. The energies computed for each of these two steps show that the etheno groups behave cooperatively in both of them. The origin of the cooperativity, calculated for each step, is described and discussed.
Contributing Partner: UNT College of Arts and Sciences
Discourse Variations Between Usability Tests and Usability Reports

Discourse Variations Between Usability Tests and Usability Reports

Date: May 2011
Creator: Friess, Erin
Description: This article discusses the discourse variations between usability tests and usability reports. Abstract: While usability evaluation and usability testing has become an important tool in artifact assessment, little is known about what happens to usability data as it moves from usability session to usability report. In this ethnographic case study, the author investigates the variations in the language used by usability participants in user-based usability testing sessions as compared to the language used by novice usability testers in their oral reports of that usability testing session. In these comparative discourse analyses, the author assesses the consistency and continuity of the usability testing data within the purview of the individual testers conducting "do-it-yourself" usability testing. This case study of a limited population suggests that findings in oral usability reports may or may not be substantiated in the evaluations themselves, that explicit or latent biases may affect the presentation of the findings in the report, and that broader investigations, both in terms of populations and methodologies, are warranted.
Contributing Partner: UNT College of Arts and Sciences
The road to biocultural ethics

The road to biocultural ethics

Date: May 2011
Creator: Rozzi, Ricardo, 1960- & Massardo, Francisca
Description: This article discusses the road to biocultural ethics. As a child, Ricardo Rozzi visited indigenous communities in the high Andes with his grandfather and was enchanted by their close relationship with the natural world. Later, he and his wife would return to the region to explore the traditional ecological knowledge of the world's southernmost indigenous people.
Contributing Partner: UNT College of Arts and Sciences
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex

Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex

Date: May 12, 2011
Creator: Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
Description: This article discusses the selectivity and mechanism of hydrogen atom transfer by an isolable imidoiron (III) complex. In the literature, iron-oxo complexes have been isolated and their hydrogen atom transfer (HAT) reactions have been studied in detail. Iron-imido complexes have been isolated more recently, and the community needs experimental evaluations of the mechanism of HAT from late-metal imido species. The authors report a mechanistic study of HAT by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl). HAT is preceded by binding of tert-butylpyridine (ᵗBupy) to form a reactive four-coordinate intermediate LᴹᵉFe(NAd)(ᵗBupy), as shown by equilibrium and kinetic studies. In the HAT step, very large substrate H/D kinetic isotope effects around 100 are consistent with C-H bond cleavage. The elementary HAT rate constant is increased by electron-donating groups on the pyridine additive, and by a more polar medium. When combined with the faster rate of HAT from indene versus cyclohexadiene, this trend is consistent with H⁺ transfer character in the HAT transition state. The increase in HAT rate in the presence of ᵗBupy may be explained by a combination of electronic (weaker Fe=N π-bonding) and thermodynamic (more exothermic HAT) effects. Most importantly, HAT ...
Contributing Partner: UNT College of Arts and Sciences
The Microbial Communities in Male First Catch Urine Are Highly Similar to Those in Paired Urethral Swab Specimens

The Microbial Communities in Male First Catch Urine Are Highly Similar to Those in Paired Urethral Swab Specimens

Date: May 13, 2011
Creator: Dong, Qunfeng; Nelson, David E.; Toh, Evelyn; Diao, Lixia; Gao, Xiang; Fortenberry, J. Dennis et al
Description: This article discusses microbial communities. Abstract: Urine is the CDC-recommended specimen for STI testing. It was unknown if the bacterial communities (microbiomes) in urine reflected those in the distal male urethra. The authors compared microbiomes of 32 paired urine and urethral swab specimens obtained from adult men attending an STD clinic, by 16S rRNA PCR and deep pyrosequencing. Microbiomes of urine and swabs were remarkably similar, regardless of STI status of the subjects. Thus, urine can be used to characterize urethral microbiomes when swabs are undesirable, such as in population-based studies of the urethral microbiome or where multiple sampling of participants is required.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 1-Propanol and Tetrahydrofuran

Enthalpy of Solvation Correlations for Organic Solutes and Gases Dissolved in 1-Propanol and Tetrahydrofuran

Date: May 20, 2011
Creator: Stephens, Timothy W.; Chou, Vicky; Quay, Amanda; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran. Abstract: Data have been assembled from the published literature on the enthalpies of solvation for 103 organic vapors and gaseous solutes in 1-propanol and for 86 gaseous compounds in tetrahydrofuran. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.35 kJ/mole and 2.10 kJ/mole for 1-propanol and tetrahydrofuran, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of 1-propanol span a range of 119 kJ/mole. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.5 kJ/mole.
Contributing Partner: UNT College of Arts and Sciences
Transmission of Information Between Complex Systems: 1/ f resonance

Transmission of Information Between Complex Systems: 1/ f resonance

Date: May 31, 2011
Creator: Aquino, Gerardo; Bologna, Mauro; West, Bruce J. & Grigolini, Paolo
Description: In this article, the authors study the transport of information between two complex systems with similar properties. Both systems generate non-Poisson renewal fluctuations with a power-law spectrum 1/f 3-μ, the case μ=2 corresponding to ideal 1/f noise. The authors denote by μs and μp the power-law indexes of the system of interest S and the perturbing system P, respectively. By adopting a generalized fluctuation-dissipation theorem (FDT) the authors show that the ideal condition of 1/f noise for both systems corresponds to maximal information transport. The authors prove that to make the system S respond when μs < 2 the authors have to set the condition μp < 2. In the latter case, if μp < μs, the system S inherits the relaxation properties of the perturbing system. In the case where μp > 2, no response and no information transmission occurs in the long-time limit. The authors consider two possible generalizations of the fluctuation dissipation theorem and show that both lead to maximal information transport in the condition of 1/f noise.
Contributing Partner: UNT College of Arts and Sciences
Topic Modeling on Historical Newspapers

Topic Modeling on Historical Newspapers

Date: June 2011
Creator: Yang, Tze-I; Torget, Andrew J., 1978- & Mihalcea, Rada, 1974-
Description: In this paper, the authors explore the task of automatic text processing applied to collections of historical newspapers, with the aim of assisting historical research. In particular, in this first stage of the project, the authors experiment with the use of topical models as a means to identify potential issues of interest for historians.
Contributing Partner: UNT College of Arts and Sciences
Propagation of 0π pulses in a gas of three-level atoms

Propagation of 0π pulses in a gas of three-level atoms

Date: June 15, 2011
Creator: Sun, Dong; Sariyanni, Zoe-Elizabeth; Das, Sumanta & Rostovtsev, Yuri V.
Description: In this article, the authors have theoretically studied the pulsed regime of electromagnetically induced transparency. In particular, simulations of propagation of Gaussian and 0π copropagating laser pulses in a medium consisting of three-level Λ atoms have been performed. It has been found that even at the two-photon resonance, the length of propagation for the 0π pulses is much smaller than the one for the Gaussian probe pulses. Using the dark and bright basis, the authors explain this behavior. Some possible applications are discussed.
Contributing Partner: UNT College of Arts and Sciences
Temporal Complexity of the Order Parameter at the Phase Transition

Temporal Complexity of the Order Parameter at the Phase Transition

Date: June 24, 2011
Creator: Turalska, Malgorzata; West, Bruce J. & Grigolini, Paolo
Description: In this article, the authors study a decision making model in a condition where it is equivalent to the two-dimensional Ising model, and the authors show that at the onset of phase transition it generates temporal complexity, namely, nonstationary and nonergodic fluctuations. The authors argue that this is a general property of criticality, thereby opening the door to the application of the recently discovered phenomenon of complexity matching: For an efficient transfer of information to occur, a perturbing complex network must share the same temporal complexity as the perturbed complex network.
Contributing Partner: UNT College of Arts and Sciences