bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYX
Authors: Liu Hui , Wang Fang , Wang Gui‐Xiang , Gong Xue‐Dong 
Published: May 2012

AbstractThe NH2, NO2, N3, NHNO2, and ONO2 substitution derivatives of PYX (2,6‐bis(picrylamino)‐3,5‐dinitropyridine) were studied at the B3LYP/6‐31G** level of density functional theory. The sublimation enthalpies and heats of formation (HOFs) in gas phase and solid state of these compounds were calculated. The theoretical predicted density (ρ), detonation pressure (P), and detonation velocity (D) showed that these derivatives have better detonation performance than PYX. The effects of substituent groups on HOF, ρ, P, and D were discussed. The order of contribution of various groups to P and D was ONO2 > NO2 > NHNO2 > N3 > NH2. Sensitivity was evaluated using the frontier orbital energies, bond orders, bond dissociation enthalpies (BDEs), and characteristic heights (h50). The trigger bonds in the pyrolysis process for these PYX derivatives may be Ring‐NO2, NHNO2, or ONO2 varying with the substituents. The h50 of most compounds are larger than that of CL‐20, and those of NH2, NO2, and most ONO2 derivatives are larger than that of RDX. The BDEs of the trigger bonds of all but the ONO2 derivatives are sufficiently large. Taking both detonation performance and sensitivity into consideration, some derivatives of PYX may be good candidates of explosives. © 2012 Wiley Periodicals, Inc.
Computational design of improved two‐photon active caging compounds based on nitrodibenzofuran
Authors: Dreuw Andreas , Polkehn Matthias A. , Binder Robert , Heckel Alexander , Knippenberg Stefan 
Published: May 2012

AbstractNitrodibenzofuran (NDBF) has recently been established as photolabile protecting group and efficiently used as two‐photon active cage. In this work, a computational approach is exploited to rationally design improved two‐photon active caging groups based on this NDBF chromophore. For this objective, first the two‐photon absorption (TPA) properties of NDBF are investigated in detail and a suitable theoretical approach for the reliable simulation of TPA spectra of this class of compounds is identified. Then, virtual chemical modifications are performed by introduction of substituents at the chromophore and replacement of the central furan ring by pyrolle, thiophene, and borrole heterocycles. Subsequently, the TPA properties of the resulting compounds are computed, and the influences of the chemical modifications on TPA properties investigated in detail. The most promising candidates with largely increased two‐photon uncaging efficiencies are dimethylamino‐substituted derivatives of NDBF, nitrodibenzopyrrol, and nitrodibenzothiophene. © 2012 Wiley Periodicals, Inc.
A full dimensional grid empowered simulation of the CO2 + CO2 processes
Authors: Bartolomei Massimiliano , Pirani Fernando , Laganà Antonio , Lombardi Andrea 
Published: May 2012

AbstractA recently introduced bond–bond formulation of the intermolecular interaction has been extended to six‐atom systems to the end of assembling a new potential energy surface (PES) and has been incorporated into a grid empowered simulator able to handle the modeling of the CO2 + CO2 processes. The proposed PES is full dimensional and accounts for the dependence of the intermolecular interaction on some basic physical properties of the colliding partners, including modulations induced by the monomer deformation. The used analytical formulation of the interaction involves a limited number of parameters, each having a clear physical meaning. Guess values for these parameters can also be obtained from analytical correlation formulae. Such estimates can then be fine tuned by exploiting experimental and theoretical information. The resulting PES well describes stretched and bent asymptotic CO2 monomers as well as the CO2–CO2 interaction in the most and less stable configurations. On this potential massive quasiclassical elastic and inelastic detailed scattering trajectories have been integrated, by exploiting the innovative computational technologies of the grid. The efficiency of the approach used and the reliability of the estimates of the dynamical properties obtained in this way is such that we can now plan a systematic evaluation of the state specific rate coefficient matrix elements needed for space craft reentry modeling. Here, we present probabilities and cross sections useful to rationalize some typical mechanisms characterizing the vibrational transitions of the CO2 + CO2 system on the flexible monomer proposed PES. On such PES, the key dynamical outcomes are: (a) there is a strong energy interchange between symmetric stretching of the reactants and bending of the products (and viceversa) while asymmetric stretching is strongly adiabatic (b) reactant energy is more efficiently allocated (with respect to the rigid monomers PES) as product vibration when reactant stretching modes are excited while the contrary is true when the reactant bending mode is excited. © 2012 Wiley Periodicals, Inc.
Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein‐lipid complexes
Authors: Pacios Luis F. , Gómez‐Casado Cristina , Tordesillas Leticia , Palacín Arantxa , Sánchez‐Monge Rosa , Díaz‐Perales Araceli 
Published: May 2012

AbstractPlant nonspecific lipid transfer proteins (nsLTPs) bind a wide variety of lipids, which allows them to perform disparate functions. Recent reports on their multifunctionality in plant growth processes have posed new questions on the versatile binding abilities of these proteins. The lack of binding specificity has been customarily explained in qualitative terms on the basis of a supposed structural flexibility and nonspecificity of hydrophobic protein‐ligand interactions. We present here a computational study of protein‐ligand complexes formed between five nsLTPs and seven lipids bound in two different ways in every receptor protein. After optimizing geometries in molecular dynamics calculations, we computed Poisson‐Boltzmann electrostatic potentials, solvation energies, properties of the protein‐ligand interfaces, and estimates of binding free energies of the resulting complexes. Our results provide the first quantitative information on the ligand abilities of nsLTPs, shed new light into protein‐lipid interactions, and reveal new features which supplement commonly held assumptions on their lack of binding specificity. © 2012 Wiley Periodicals, Inc.
Kinetics for the hydrogen‐abstraction of CH4 with NO2
Authors: Guan Yulei , Yang Bolun 
Published: May 2012

AbstractThe detailed mechanism of the NO2+CH4 reaction has been computationally investigated at the M06‐2X/MG3S, B3LYP/6‐311G(2d,d,p), and MP2/6‐311+G(2df,p) levels. The direct dynamics calculations were preformed using canonical transition state theory with tunneling correction and scaled generalized normal‐mode frequencies including anharmonic torsion. The calculated results indicate that the NO2+CH4 reaction proceeds by three distinct channels simultaneously, leading to the formation of trans‐HONO (1a), cis‐HONO (1b), and HNO2 (1c), and each channel involves the formation of intermediate having lower energy than the final product. The anti‐Hammond behavior observed in channel 1a is well analyzed. Proper treatment of anharmonic torsions about the C···H···O (or N) axis in the transition structures greatly improves the accuracy of kinetics predictions. The activation energy for each channel increases substantially with temperature, but is not strictly a linear function of temperature. Therefore, the thermal rate constants are fitted to the four‐parameter expression recommended for this case over the wide temperature range 400–4000 K. © 2012 Wiley Periodicals, Inc.
On Quasi‐Hermitian Varieties
Authors: Aguglia A. , Cossidente A. , Korchmáros G. 
Published: May 2012

AbstractQuasi‐Hermitian varietiesinare combinatorial generalizations of the (nondegenerate) Hermitian varietyso thatandhave the same size and the same intersection numbers with hyperplanes. In this paper, we construct a new family of quasi‐Hermitian varieties. The isomorphism problem for the associated strongly regular graphs is discussed for.
Family Influences on Mania‐Relevant Cognitions and Beliefs: A Cognitive Model of Mania and Reward
Authors: Chen Stephen H. , Johnson Sheri L. 
Published: May 2012

ObjectiveThe present study proposed and tested a cognitive model of mania and reward.MethodUndergraduates (N = 284; 68.4% female; mean age = 20.99 years, standard deviation ± 3.37) completed measures of family goal setting and achievement values, personal reward‐related beliefs, cognitive symptoms of mania, and risk for mania.ResultsCorrelational analyses and structural equation modeling supported two distinct, but related facets of mania‐relevant cognition: stably present reward‐related beliefs and state‐dependent cognitive symptoms in response to success and positive emotion. Results also indicated that family emphasis on achievement and highly ambitious extrinsic goals were associated with these mania‐relevant cognitions. Finally, controlling for other factors, cognitive symptoms in response to success and positive emotion were uniquely associated with lifetime propensity towards mania symptoms.ConclusionsResults support the merit of distinguishing between facets of mania‐relevant cognition and the importance of the family in shaping both aspects of cognition. © 2012 Wiley Periodicals, Inc. J. Clin. Psychol. 68:829‐842, 2012.
A Randomized Trial of MBSR Versus Aerobic Exercise for Social Anxiety Disorder
Authors: Jazaieri Hooria , Goldin Philippe R. , Werner Kelly , Ziv Michal , Gross James J. 
Published: May 2012

ObjectiveEffective treatments for social anxiety disorder (SAD) exist, but additional treatment options are needed for nonresponders as well as those who are either unable or unwilling to engage in traditional treatments. Mindfulness‐based stress reduction (MBSR) is one nontraditional treatment that has demonstrated efficacy in treating other mood and anxiety disorders, and preliminary data suggest its efficacy in SAD as well.MethodFifty‐six adults (52% female; 41% Caucasian; age mean [M] ± standard deviation [SD]: 32.8 ± 8.4) with SAD were randomized to MBSR or an active comparison condition, aerobic exercise (AE). At baseline and post‐intervention, participants completed measures of clinical symptoms (Liebowitz Social Anxiety Scale, Social Interaction Anxiety Scale, Beck Depression Inventory‐II, and Perceived Stress Scale) and subjective well‐being (Rosenberg Self‐Esteem Scale, Satisfaction with Life Scale, Self‐Compassion Scale, and UCLA‐8 Loneliness Scale). At 3 months post‐intervention, a subset of these measures was readministered. For clinical significance analyses, 48 healthy adults (52.1% female; 56.3% Caucasian; age [M ± SD]: 33.9 ± 9.8) were recruited. MBSR and AE participants were also compared with a separate untreated group of 29 adults (44.8% female; 48.3% Caucasian; age [M ± SD]: 32.3 ± 9.4) with generalized SAD who completed assessments over a comparable time period with no intervening treatment.ResultsA 2 (Group) x 2 (Time) repeated measures analyses of variance (ANOVAs) on measures of clinical symptoms and well‐being were conducted to examine pre‐intervention to post‐intervention and pre‐intervention to 3‐month follow‐up. Both MBSR and AE were associated with reductions in social anxiety and depression and increases in subjective well‐being, both immediately post‐intervention and at 3 months post‐intervention. When participants in the randomized controlled trial were compared with the untreated SAD group, participants in both interventions exhibited improvements on measures of clinical symptoms and well‐being.ConclusionNontraditional interventions such as MBSR and AE merit further exploration as alternative or complementary treatments for SAD. © 2012 Wiley Periodicals, Inc. J. Clin. Psychol. 68:715‐731, 2012
Illuminating a Neglected Clinical Issue: Societal Costs of Interpersonal Dependency and Dependent Personality Disorder
Authors: Bornstein Robert F. 
Published: May 2012

ObjectivesTo determine the degree to which patients with high levels of trait dependency or dependent personality disorder (DPD) engage in behaviors that harm themselves and others (e.g., domestic violence, child abuse).MethodSix domains of literature were reviewed: (a) dependency as a risk factor for physical illness; (b) health care utilization and expenditures; (c) global and domain‐specific functional impairment; (d) violence toward others; (e) victimization by others; and (f) self‐harm.ResultsHigh levels of trait dependency and DPD are associated with elevated risk for physical illness, partner and child abuse, and suicidality, as well as with high levels of functional impairment and increased health care expenditure.ConclusionsContrary to clinical lore, trait dependency and DPD are associated with behaviors that lead to myriad negative consequences for the dependent person, those close to them, and society as a whole. These patterns have noteworthy implications for assessment and treatment of dependent patients and suggest that DPD should be included as a diagnostic category in the Diagnostic and Statistical Manual of Mental Disorders Fifth Edition. © 2012 Wiley Periodicals, Inc. J. Clin. Psychol. 68:766‐781, 2012
Intestinal and liver changes after chronic ketamine and ketamine plus alcohol treatment
Authors: Wong Yeuk W. , Lam L.H. , Tang H.C. , Liang Yong , Tan Sijie , Yew David T. 
Published: May 2012

AbstractThe effects of long‐term chronic ketamine treatment on the intestine and the liver were studied in the ICR mice which had daily intraperitoneal injection of ketamine at 30mg/kg per day for 7 months. The intestine showed no significant pathology after treatment but had a decrease of the positive sites of proliferative cell nuclear antigen in the mucosae of the intestines after ketamine and ketamine plus alcohol (added in the last month) treatment. No significant apoptosis (via TUNEL) nor necrosis (via lactic acid dehydrogenase) was detected in the intestines of all control and ketamine‐treated groups, with the exception of an increase of lactic acid dehydrogenase in the mucosae of the intestines of the ketamine plus alcohol group. In the liver, loss of glycogen was observed in animals after ketamine and ketamine plus alcohol treatment, in addition to the pathology reported in a previous work. The decrease in quantity of glycogen in the liver reflected either a failure of glycogen synthesis from glucose or an increase of glycogenolysis in the liver. Microsc. Res. Tech. 75:1170–1175, 2012. © 2012 Wiley Periodicals, Inc.
A novel whole tooth‐in‐jaw‐bone culture of rat molars: Morphological, immunohistochemical, and laser capture microdissection analysis
Authors: Chokechanachaisakul Uraiwan , Kaneko Tomoatsu , Yamanaka Yusuke , Okiji Takashi , Suda Hideaki 
Published: May 2012

AbstractIn conventional whole‐tooth culture systems, limitation exists regarding maintenance of the vitality of the dental pulp, because this tissue is encased in rigid dentin walls that hinder nutrition supply. We here report a whole tooth‐in‐jaw‐bone culture system of rat mandibular first molars, where transcardiac perfusion with culture medium was carried out before placement of the jaw bone into culture medium, aiming to facilitate longer time preservation of the dental pulp tissue. Following 7 days of culture, the pulp tissues were analyzed by histology and immunohistochemistry to ED2 (antiresident macrophage). ED2‐positive macrophages were also analyzed for their Class II MHC, interleukin‐6 (IL‐6), and p53 mRNA expression levels by means of immune‐laser capture microdissection (immune‐LCM). Dentin sialophosphoprotein (DSPP) mRNA expression in odontobalstic layer was also examined by LCM. Teeth cultured following saline‐perfusion and nonperfusion served as cultured controls. Normal teeth also served as noncultured controls. Histological examination demonstrated that the structure of the pulp tissue was well preserved in the medium‐perfused explants in contrast to the cultured control groups. The Class II MHC, IL‐6, and p53 mRNA expression levels of ED2‐positive cells and DSPP expression levels of odontoblastic layer tissues in the pulp of medium‐perfused explants were not significantly different from those in the noncultured normal teeth. In conclusion, the structural integrity and mRNA expression in the pulp were maintained at the in vivo level in the ex vivo whole tooth‐in‐jaw‐bone culture system. The system may lay the foundation for studies aiming at defining further histological and molecular mechanism of the pulp. Microsc. Res. Tech. 2012. © 2012 Wiley Periodicals, Inc.
Toxicity of trifluralin herbicide in a representative of the edaphic fauna: Histopathology of the midgut of Rhinocricus padbergi (Diplopoda)
Authors: Merlini Vanessa Vanderléia , Nogarol Larissa Rosa , Marin‐Morales Maria Aparecida , Fontanetti Carmem Silvia 
Published: May 2012

AbstractThe aim of this study was to use the diplopod Rhinocricus padbergi as test organism to verify the possible toxic effects of the herbicide trifluralin in a representative of the edaphic fauna. Histological and histochemical techniques were applied in the midgut of the animals after exposure to different concentrations of trifluralin for 7 and 90 days (acute and subchronic exposure, respectively). The individuals from the control group did not present alterations to any of the exposures. In the acute exposure, the group exposed to a quarter and half of the field dose presented an accumulation of cytoplasmic granules in the hepatic cells; the field dose group presented an increase in the rate of epithelial renewal and the group exposed to double the field concentration presented an increase in the release of secretory vesicles. The subchronic response was obtained with the field dose and double field dose because the animals from a quarter and half groups did not survive until the end of the experiment. In both groups, the animals presented disruption of the epithelium and higher occurrence of hemocytes among the hepatic cells. The group exposed to double the field dose presented sites of cytoplasmic vacuolization, dilatation of the intercellular space, increase in the epithelial renewal, and release of secretory vesicles. The results alert for a careful use of this herbicide, since it promoted alterations in the midgut cells of the test organism used. Microsc. Res. Tech. 2012. © 2012 Wiley Periodicals, Inc.
Preoperative thrombocytosis is associated with survival after surgery for colorectal cancer
Authors: Ishizuka Mitsuru , Nagata Hitoshi , Takagi Kazutoshi , Iwasaki Yoshimi , Kubota Keiichi 
Published: May 2012

AbstractObjectiveTo evaluate the influence of preoperative thrombocytosis on survival after surgery in patients with colorectal cancer (CRC).MethodsFour hundred fifty‐three patients who had undergone CRC surgery were retrospectively identified from institutional database. On the basis of receiver operating characteristic (ROC) curve analysis, they were classified into two groups: Group A, with a preoperative platelet count of ≤300 (×109/L), and Group B, with a preoperative platelet count of >300 (×109/L). Uni‐ and multivariate analyses were performed to evaluate the relationship to overall survival. Kaplan–Meier analysis and log rank test were used to compare the survival curves between groups A and B.ResultsThere was a significant difference in overall survival between the two groups (P = 0.007). Multivariate analysis of selected preoperative clinicolaboratory characteristics showed that overall survival was associated with the platelet count (Group A/B) (odds ratio, 1.642; 95% CI, 1.025–2.629; P = 0.039) as well as the number of tumors (1/≥2), and the serum levels of C‐reactive protein (CRP) and carcinoembryonic antigen (CEA).ConclusionPreoperative thrombocytosis is associated with survival after surgery in CRC patients, and is able to divide such patients into two independent groups before surgery. J. Surg. Oncol. 2012; 106:887–891. © 2012 Wiley Periodicals, Inc.
The Role of Online Social Network Travel Websites in Creating Social Interaction for Gen Y Travelers
Authors: Nusair Khaldoon ‘Khal’ , Bilgihan Anil , Okumus Fevzi 
Published: May 2012

ABSTRACTThis paper aims to evaluate Generation Y users' social interaction with online social networks (OSNs) by testing a theoretical model, which consists of antecedents and consequences of social interactions in an OSN travel context. An online self‐administered questionnaire was sent to a systematic random sample of 12 000 college students at six US universities, and 513 respondents in total participated in the study. Study results suggest that innovativeness, perceived utility, and information sharing are effective for developing online social interaction. The paper discusses theoretical and practical implications of study results and provides suggestions for future research. Copyright © 2012 John Wiley & Sons, Ltd.
Novel Cellulose/Polymer Blend Fibers Obtained Using Ionic Liquids
Authors: Ingildeev Denis , Hermanutz Frank , Bredereck Karl , Effenberger Franz 
Published: May 2012

AbstractCombinations of cellulosic fibers (cotton, viscose) with man‐made chemical fibers (polyesters, polyamides, or polyacrylonitrile) are common as composites in textile fabrics. In this work the preparation of cellulose/polymer blend fibers in ILs is described. Cellulose is solved in ILs with other fiber polymers such as polyamides or PAN and processed to fiber blends by wet spinning. The rheology of spinning dopes, structural parameters, and physical textile properties of the prepared fibers are determined. TGA indicates a significant increase of carbon yield of the cellulose fibers blended with m‐aramide and PAN, respectively.magnified image
Numerical modeling of hydrogen diffusion in structural steels under cathodic overprotection and its effects on fatigue crack propagation
Authors: Palma Carrasco J. , Silva Diniz D. , Andrade Barbosa J. M. , Almeida Silva A. 
Published: May 2012

AbstractThis paper presents a numerical simulation of the effect of hydrogen atomic diffusion on fatigue crack propagation on structural steels. The simulation was performed with a specimen type CT of API 5CT P110 steel, loaded in the tensile opening mode, in plane strain state and under the effects of a cyclic mechanical load and the hydrogen concentration at the crack tip. As hydrogen source, a cathodic protection system was considered, commonly used in subsea pipelines. The equations of evolution of variables at the crack tip form a non‐linear system of ordinary differential equations that was solved by means of the 4th order Runge‐Kutta method. The solid‐solid diffusion through the lattice ahead of the crack tip was simulated using the finite difference method. The simulations results show that under these conditions, the fatigue crack evolution process is enhanced by the hydrogen presence in the material, and that the start time of the crack propagation decreases as its concentration increases. These results show good correlation and consistency with macroscopic observations, providing a better understanding of hydrogen embrittlement in fatigue crack propagation processes in structural steels.