bluuebunny/crossref_metadata_2025_split huggingface dataset:
Luzin's condition (N) and modulus of continuity
Authors: Koskela Pekka , Malý Jan , Zürcher Thomas 
Published: March 2014

Abstract
In this paper, we establish Luzin's condition (N)
for mappings in certain Sobolev–Orlicz spaces with certain moduli of continuity. Further, given a mapping in these Sobolev–Orlicz spaces, we give bounds on the size of the exceptional set where Luzin's condition (N) may fail. If a mapping violates Luzin's condition (N), we show that there is a Cantor set of measure zero that is mapped to a set of positive measure.
Combustion behavior of oak wood (Quercus mongolica L.) modified by 1,3-dimethylol-4,5-dihydroxyethyleneurea (DMDHEU)
Authors: Xie Yanjun , Liu Na , Wang Qingwen , Xiao Zefang , Wang Fengqiang , Zhang Yanhua , Militz Holger 
Published: March 2014

Abstract
The modification of wood with 1,3-dimethylol-4,5-dihydroxyethyleneurea (DMDHEU) is an efficient strategy to improve its dimensional stability and durability during its service period. In this study, oak wood (Quercus mongolica L.) was treated with DMDHEU and the combustion behavior of the treated wood was examined. The bench-scale thermogravimetry and cone calorimetry showed that the treatment with DMDHEU alone enhanced the flammability of wood, but a combined treatment with DMDHEU and traces of magnesium chloride as a catalyst lowered the flammability to the level of untreated wood. In full-scale fire tests for flooring materials, it could be confirmed that both the untreated and treated woods have similar combustion behavior and can be classified as Dfl-S1 (capable of resisting a small flame and, for a certain period, a heat flux attack; the total smoke production is limited). Accordingly, further fire-retardant treatments may be required if DMDHEU-treated wood is used in public areas.
Suicidal behavior in Indian adolescents
Authors: Samuel Diana , Sher Leo 
Published: March 2014

Abstract
Suicide is both a public and mental health problem, and is a leading cause of deaths, especially among adolescents. Two factors that contribute to the decision of adolescents to commit suicide are having a primary mood disorder and/or substance use. In the Indian culture, the family unit has both a positive and negative impact on suicide. The family serves as a protective factor that provides a strong support for the individual, but alternately creates an inseparable individual when seeking mental health care, which often complicates the situation. Due to the stigma, Indians typically perceive having a mental illness as shameful. Religion is integral to the Indian culture so much so that individuals often use herbal remedies, seek help from religious leaders, and attend religious establishments prior to obtaining a mental health evaluation in those that are subsequently deemed as mentally ill. Despite the fact that suicides are underreported and misdiagnosed in India, it is known that the highest rates are among those <30 years old. The methods most commonly used to commit suicide in India include the ingestion of poison (often pesticides), hanging, burning, and drowning. When immigrating, Indians tend to switch the methods they use to commit suicide from ingestion of poison to hanging, which may reflect a lack of available poisonous substances or the influence of the host culture. Considering the high suicide rates in adolescents, the importance of providing psychoeducation, restricting access to lethal means, and promoting social integration in immigrants are various ways by which suicides in Indian adolescents can be avoided.
The underexamined association between posttraumatic stress disorder, medical illness and suicidal behavior
Authors: Dobry Yuriy , Sher Leo 
Published: March 2014

Abstract
Posttraumatic stress disorder (PTSD) is concerning not only because of the severity and chronicity of its symptoms – including distressing nightmares, flashbacks, anxiety attacks and maladaptive patterns of avoidant and nearly paranoid behavior – but also because of the wide spectrum of clinical and social impairments it is tightly associated with. The most striking example of clinical morbidity associated with PTSD is the well-known increase in the risk of suicidal behavior. Given that PTSD and medical illnesses increase the likelihood of suicide separately and independently, it is reasonable to suggest that the risk of suicidal behavior differs between patients suffering from PTSD comorbid with medical illnesses and patients having either condition alone. The available data point toward a novel clinical notion, an altered risk of suicidal behavior in patients suffering from comorbid PTSD and medical illnesses. This area of overlap between medicine and psychiatry is still in its infancy, with many unanswered questions about the rate, patterns and psychobiological mechanisms of suicidal behavior in this patient population. The positive association between PTSD, medical illness and suicidal behavior that appears to exist in the adult population, most likely affects the pediatric population as well. Closer investigation into the significance of the association between chronic medical illnesses, PTSD and suicidality in children, adolescents and adults is necessary.
Bullying, psychiatric pathology and suicidal behavior
Authors: Dobry Yuriy , Braquehais María Dolores , Sher Leo 
Published: March 2014

Abstract
Bullying is a highly prevalent behavior which carries a significant social, medical and financial cost for its victims and perpetrators, with powerful and long-lasting psychological and social impact. Bullying has been defined as a specific form of intentional, repeated aggression, that involves a disparity of power between the victim(s) and perpetrator(s). The aggression can take physical, verbal or gestural forms. The behavior of bullying crosses sociodemographic categories of age, gender, ethnicity, level of academic achievement and professional environment. It has been abundantly observed by teachers and parents in elementary schools, but has also shown its negative presence in corporate boardrooms. The direst outcome of bullying, for both victims and perpetrators, is an increased risk of psychiatric disorders including depression, post-traumatic stress disorder, anxiety disorders, substance abuse and suicidal behavior. Cruelty (and bullying, as one of its manifestations) breaks the basis of morality. Mental health professionals usually treat the victims of those actions unfortunately long after they have been exposed to the harm. The evidence does not support the idea that the majority of cruel actions are intrinsically “pathological”, in the sense of being motivated by “mental disorders”. Therefore, only moral rules and legal actions – but not psychiatric or psychological interventions – may dissuade humans from this form of cruelty.
Targeted Estimation of Binary Variable Importance Measures with Interval-Censored Outcomes
Authors: Sapp Stephanie , van der Laan Mark J. , Page Kimberly 
Published: March 2014

AbstractIn most experimental and observational studies, participants are not followed in continuous time. Instead, data is collected about participants only at certain monitoring times. These monitoring times are random and often participant specific. As a result, outcomes are only known up to random time intervals, resulting in interval-censored data. In contrast, when estimating variable importance measures on interval-censored outcomes, practitioners often ignore the presence of interval censoring, and instead treat the data as continuous or right-censored, applying ad hoc approaches to mask the true interval censoring. In this article, we describe targeted minimum loss–based estimation (TMLE) methods tailored for estimation of binary variable importance measures with interval-censored outcomes. We demonstrate the performance of the interval-censored TMLE procedure through simulation studies and apply the method to analyze the effects of a variety of variables on spontaneous hepatitis C virus clearance among injection drug users, using data from the “International Collaboration of Incident HIV and HCV in Injecting Cohorts” project.
Generation of singlet oxygen (1O2) from hydrogen peroxide decomposition by in situ generated hypervalent iodoarene reagents
Authors: Kalay Erbay , Kılıç Hamdullah , Catir Mustafa , Cakici Murat , Kazaz Cavit 
Published: March 2014

AbstractA novel method for the production of singlet oxygen from H2O2 was developed. A combination of iodoarene (ArI), methyltrioxorhenium (MTO), and H2O2 in the presence of pyridine as the co-catalyst efficiently produced singlet molecular oxygen (1O2) under biphasic conditions. The existence of 1O2 was demonstrated by trapping experiments with aromatic dienes, 1,3-cyclodienes, and alkenes. The mechanism of 1O2 production from the iodoarene/MTO/35 % H2O2 system and the reaction scope was also discussed.
Naphthalimides for labeling and sensing applications
Authors: Jia Xiaotong , Yang Yu , Xu Yufang , Qian Xuhong 
Published: March 2014

AbstractNaphthalimide has now become a class of most popular fluorophores for probe design, along with coumarin, fluorescein, rhodamine, BODIPY and cyanine. This account aims at the first-year graduate students as the primary audience and showcases the versatile design principles applicable to the naphthalimide fluorophore when designing a probe or label, with focused examples from the Qian research laboratory. We also provide a general synthetic scheme to naphthalimides of various substitution patterns.
Stereoselective C-glycosylation of furanosyl halides with arylzinc reagents
Authors: Lemaire Sébastien , Xolin Amandine , Gozlan Charlotte , Farina Vittorio 
Published: March 2014

Abstract
Were are reporting a highly diastereoselective, transition-metal-free approach of C-aryl glycosides in the pyranoside and furanoside series by the direct coupling of glycosyl halides with diarylzinc reagents in a toluene/di-n-butyl ether solvent mixture.
Copper-catalyzed aminoboration and hydroamination of alkenes with electrophilic amination reagents
Authors: Hirano Koji , Miura Masahiro 
Published: March 2014

Abstract
A copper-catalyzed regioselective, stereospecific, and enantioselective aminoboration reaction of alkenes with bis(pinacolato)diboron and O-acylated hydroxylamines has been developed to deliver the corresponding β-aminoalkylboranes, which can be important building blocks in organic synthesis. In addition, this methodology has been applied to a formal regioselective hydroamination of styrenes by replacement of the diboron reagent with polymethylhydrosiloxane (PMHS). The catalytic asymmetric hydroamination is also possible by using an appropriate chiral biphosphine ligand.
Semiconductor nanowire solar cells: synthetic advances and tunable properties
Authors: Kempa Thomas J. , Lieber Charles M. 
Published: March 2014

Abstract
The solar power received by Earth far exceeds global power demands. Despite this, infrastructure shortages and high capital costs prevent the wide-scale adoption of photovoltaics to displace conventional energy technologies relying on carbon-based fuels. In response, new concepts and materials have been explored to develop next-generation solar cells capable of operating more efficiently and cheaply. Over the past decade, single semiconductor nanowire (NW) and NW array devices have emerged as promising platforms with which to examine new concepts. Small distances in NWs allow for efficient charge separation while tunable photonic modes permit light absorption properties distinct from bulk materials. Furthermore, the synthesis and fabrication of NW devices presents new opportunities such as with incorporation of complex heterostructures or use of cheaper substrates. Here, we present a critical discussion of the benefits and remaining challenges related to utilization of NWs for solar energy conversion and emphasize the synthetic advances leading towards significant improvement in the electrical and optical performance of NW devices. We conclude by articulating the unique capabilities of solar cells assembled from multiple, distinct NWs.
Amide I IR probing of core and shell hydrogen-bond structures in reverse micelles
Authors: Lee Jooyong , Jeon Jonggu , Kim Min-Seok , Lee Hochan , Cho Minhaeng 
Published: March 2014

Abstract
The properties of N-methylacetamide (NMA) molecules encapsulated in the reverse micelles (RMs) formed by anionic surfactant aerosol OT (AOT), are studied with vibrational spectroscopy and computation. Vibrational spectra of the amide I′ mode of the fully deuterated NMA-d
7 show gradual increase of peak frequencies and line broadening as the size of RMs decreases. Analyses of the spectral features reveal the presence of three states of NMA-d
7 that correspond to NMA located in the core of water phase (absorption frequency of 1606 cm–1) and two types of interfacial NMA near the surfactant layer (1620 and 1644 cm–1). In larger RMs with water content w
0 = [D2O]/[AOT] ≥ 10, only the first two states are observed, whereas in smaller RMs, the population of the third state grows up to 25 % at w
0 = 2. These results indicate the general validity of the two-state core/shell model for the confined aqueous solution of NMA, with small modifications due to the system-dependent solute-interface interaction. However, simulations of small RM systems with w
0 ≤ 15 show continuous variations of the population, frequency shifts, and the solute-solvent interaction strengths at solute-interface distance less than 4 Å. Thus, the distinction of solute core/shell states tends to be blurred in small RMs but is still effective in interpreting the average spectroscopic observables.
Protonation of alkanolamines and cyclic amines in water at temperatures from 293.15 to 373.15 K
Authors: Ballerat-Busserolles Karine , Simond Mickaël R. , Coulier Yohann , Coxam Jean-Yves 
Published: March 2014

Abstract
The protonation properties of amines are of particular interest for the development of thermodynamic models representative of CO2 dissolution in aqueous solutions. This paper reports experimental equilibrium constants of protonation of alkanolamines (2-aminoethanol, 2,2′-iminodiethanol, 2-[bis(2-hydroxyethyl)amino]ethanol, 2-amino-2-methylpropan-1-ol, 2,2′-(methylimino)diethanol and cyclic amines (morpholine, 4-methylmorpholine, pyridine, 1-methyl-piperidine, 2-methyl-piperidine, 2,6-dimethylpiperidine). The equilibrium constants of protonation were determined by potentiometric technique up to 353.15 K and extrapolated up to 373.15 K using experimental enthalpies of protonation.
Probing “ambivalent” snug-fit sites in the KcsA potassium channel using three-dimensional reference interaction site model (3D-RISM) theory
Authors: Phongphanphanee Saree , Yoshida Norio , Oiki Shigetoshi , Hirata Fumio 
Published: March 2014

Abstract
The potassium channel is highly selective for K+ over Na+, and the mechanism underlying this selectivity remains unclear. We show the three-dimensional distribution functions (3D-DFs) of small cations (Li+, Na+, and K+) and the free energy profile of ions inside the open selectivity filter (SF) of the KcsA channel. Our previous results [S. Phongphanphanee, N. Yoshida, S. Oiki, F. Hirata. Abstract Book of 5th International Symposium on Molecular Science of Fluctuations toward Biological Functions, P062 (2012)] indicate that the 3D-DF for K+ exhibits distinct peaks at the sites formed by the eight carbonyl oxygen atoms belonging to the surrounding peptide-backbone and residues (the cage site). Li+ has sharp distributions in the 3D-DF at the center of a quadruplex composed of four carbonyl oxygen atoms (the plane site). Na+ has a rather diffuse distribution throughout the SF region with peaks both in the plane and in cage sites. The results provide microscopic evidence of the phenomenological findings that Li+ and Na+ are not excluded from the SF region and that the binding affinity alone does not cause the ion selectivity of KcsA. In the present study, with an ion placed explicitly along the pore axis, the free energy profiles of the ions inside the SF were calculated; from these profiles we suggest a new mechanism for selective K+ permeation. According to the model, a K+ ion must overcome a free energy barrier that is approximately half that of Na+ to exit from either of the SF mouths due to the existence of an intermediate local minimum along the route for climbing the barriers.
Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: from complex chemistry to proton-transfer reactions and interfaces
Authors: Hofer Thomas S. 
Published: March 2014

Abstract
As a consequence of the ongoing development of enhanced computational resources, theoretical chemistry has become an increasingly valuable field for the investigation of a variety of chemical systems. Simulations employing a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) technique have been shown to be a particularly promising approach, whenever ultrafast (i.e., picosecond) dynamical properties are to be studied, which are in many cases difficult to access via experimental techniques. Details of the quantum mechanical charge field (QMCF) ansatz, an advanced QM/MM protocol, are discussed and simulation results for various systems ranging from simple ionic hydrates to solvated organic molecules and coordination complexes in solution are presented. A particularly challenging application is the description of proton-transfer reactions in chemical simulations, which is a prerequisite to study acidified and basic systems. The methodical requirements for a combination of the QMCF methodology with a dissociative potential model for the description of the solvent are discussed. Furthermore, the possible extension of QM/MM approaches to solid/liquid interfaces is outlined.
Pd- and Ni-catalyzed C–H arylations using C–O electrophiles
Authors: Kalyani Dipannita 
Published: March 2014

Abstract
This manuscript describes the development of Pd- and Ni-catalyzed arylations of unactivated arene C–H bonds using C–O electrophiles. A method for Pd-catalyzed intramolecular C–H arylation is accomplished using inexpensive and readily available tosylates and mesylates as electrophiles. This transformation is efficient for the synthesis of various heterocyclic motifs including furans, carbazoles, indoles, and lactams. Additionally, a protocol for a one-pot sequential tosylation/arylation of phenol derivatives is presented. The use of earth-abundant and inexpensive Ni catalysts for an intramolecular C–H arylation using aryl pivalates as electrophiles is described. Preliminary mechanistic studies for both the Pd- and Ni-catalyzed arylations are discussed.
Beyond C–H and C–O activation: the evolution of components in cross-coupling reactions
Authors: Chen Kang , Zhang Xi-Sha , Shi Zhang-Jie 
Published: March 2014

Abstract
C–H and C–O bonds are two of the most abundant chemical bonds in nature. Direct application of C–H and C–O bonds to take place of C–X bonds in cross coupling reactions exhibited numerous advantages since the pre-activation and the emission of harmful wastes can be avoided. In this synopsis, a variety of novel transformations related to cross coupling reactions based on direct C–H and C–O activation are described.
3-Acyloxy-1,4-enyne: A new five-carbon synthon for rhodium-catalyzed [5 + 2] cycloadditions
Authors: Schienebeck Casi M. , Li Xiaoxun , Shu Xing-zhong , Tang Weiping 
Published: March 2014

Abstract
Seven-membered rings are ubiquitous in natural products and pharmaceutical agents, and their syntheses continue to stimulate the development of novel synthetic methods. The [5 + 2] cycloaddition is one of the most efficient ways to access seven-membered rings since the two-carbon components (alkenes, alkynes, or allenes) are readily available. Prior to our study, however, there was only one type of transition-metal-catalyzed [5 + 2] cycloaddition: the reaction between vinylcyclopropanes and alkenes, alkynes, or allenes. We recently developed a new type of transition-metal-catalyzed [5 + 2] cycloaddition, where the five-carbon building block is 3-acyloxy-1,4-enyne (ACE). Our recent progress on Rh-catalyzed intra- and intermolecular [5 + 2] cycloadditions of ACEs and alkynes is summarized in this article. Using chiral propargylic esters, bicyclic products were prepared in high optical purity by the intramolecular [5 + 2] cycloadditions. Monocyclic seven-membered rings were synthesized by intermolecular [5 + 2] cycloaddition of ACEs and alkynes. Kinetic studies indicated that the rate of this intermolecular cycloaddition was significantly accelerated when the acetate was replaced by dimethylaminobenzoate. DFT calculations suggested that novel metallacycles were generated by a Rh-promoted oxidative cycloaddition of 1,4-enynes accompanied by a 1,2-acyloxy migration of propargylic esters.
Indenofluorene congeners: Biradicaloids and beyond
Authors: Shimizu Akihiro , Nobusue Shunpei , Miyoshi Hirokazu , Tobe Yoshito 
Published: March 2014

Abstract
Singlet biradicaloids are certainly one of the most frequently discussed topics at ISNA-15. In this review our own work on the synthesis, molecular structures, and physical properties relevant to biradical character of indenofluorene isomers are described. These include indeno[2,1-a]fluorene with an o-quinodimethane substructure, benz[c]indeno[2,1-a]fluorene which is the first 2,3-naphthoquinodimethane derivative isolated, and indeno[2,1-b]fluorene with an m-quinodimethane (m-xylylene) subunit. The observed physical properties are explained in terms of the theoretically derived biradical factors (y), HOMO-LUMO energy gaps, and singlet-triplet energy gaps in the ground state electronic configurations. In addition, we discuss here two perspectives in the biradicaloid chemistry, (i) two- and three-dimensional indenofluorene congeners arranged in a macrocyclic form and (ii) macrocyclic indenofluorenes having multiple radical characters.
A Cross-Sectional Cohort Study of Speech in Five-Year-Olds with Cleft Palate ± Lip to Support Development of National Audit Standards
Authors: Britton Lorraine , Albery Liz , Bowden Melanie , Harding-Bell Anne , Phippen Ginette , Sell Debbie 
Published: March 2014

Objective To develop national standards for speech outcomes and processes of care for children with cleft palate ± lip and to test the standards using national data. Design, Setting, and Participants In this large, multicenter, prospective cohort study, speech recordings of 1110 five-year-olds with cleft palate involvement (born 2001 to 2003) were collected by 12 cleft centers in Great Britain and Ireland. Recordings were analyzed by consensus by specialist speech and language therapists using the Cleft Audit Protocol for Speech-Augmented. Results were benchmarked against evidence-based process and speech outcome standards and statistical analysis undertaken. Results From the 1110 children audited, 48% (530) had speech within the normal range. This was not significantly different from the agreed standard of 50% ( P = .20, CI = 45–50%). Sixty-six percent (734) had speech with no evidence of structurally related speech problems or history of speech-related secondary surgery. This was significantly below the standard of 70% ( P =.007, CI = 62–69%). Sixty percent (666) had no serious cleft-related articulation errors. This was significantly better than the agreed standard of 50% ( P < .001, CI = 67–73%). More than 80% of 2-year-olds received a specialist speech and language assessment against a benchmark of 100%. Conclusions Developing standards has facilitated more meaningful reporting of speech outcomes and treatment processes. Evidence-based standards were defined and extensively tested, enabling centers to compare their performance with national trends. One 5-year outcome standard was achievable; the other two standards will require modification through the mandatory annual national audit program.