bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mechanistic insights on how hydroquinone disarms OH and OOH radicals
Authors: Nakarada Ðura , Petković Milena 
Published: September 2017

AbstractPhenol derivatives are distinguished as successful free radical scavengers. We present a detailed analysis of hydroxyl hydrogen abstraction from hydroquinone by hydroxyl and hydroperoxyl radical with emphasis on changes that take place in the vicinity of the transition state. Quantum theory of atoms in molecules is employed to elucidate the sequence of positive and negative charge transfer by studying selected properties of the three key atoms (the transferring hydrogen, the donor atom, and the acceptor atom) along intrinsic reaction path. The presented results imply that in both reactions, which are examples of proton coupled electron transfer, proton, and electron get simultaneously transferred to the radical oxygen atom. The fact that the hydrogen's charge and volume do not monotonously change in the vicinity of the transition state in the product valley results from the adjacency of the proton and the electron to the donor and the acceptor oxygen atoms. Obtaining a detailed understanding of mechanisms by which free radicals are disarmed is of paramount importance given the effects of those highly reactive species on biological systems. A comprehensive analysis of hydroxyl hydrogen abstraction from hydroquinone by hydroxyl and hydroperoxyl radicals, based on changes of selected electronic properties of the three most relevant atoms (hydrogen donor, hydrogen acceptor, and the hydrogen itself), along the reaction coordinate, can be obtained by first‐principles calculations.
Alkalized borazine: A simple recipe to design closed‐shell superalkalis
Authors: Srivastava Ambrish Kumar , Tiwari Sugriva Nath , Misra Neeraj 
Published: September 2017

AbstractSuperalkalis are hypervalent species, possessing smaller ionization energy (IE) than alkali metal. These species are typically designed by electronegative atoms with excess electropositive ligands. Typical examples include FLi2, OLi3, NLi4, etc. Herein, we study successive alkali metal substitution at H atoms in borazine (B3N3H6). Our B3LYP and MP2 calculations demonstrate that the vertical ionization energy (VIE) of B3N3H6‐xLix decreases with the increase in x for x = 1–6. For x ≥ 4, the VIE of B3N3H6‐xLix becomes lower than that of Li atom, thereby indicating their superalkali nature. More interestingly, all these species are planar with closed‐shell structure such that the NICSzz value at the ring's center is reduced. We have also studied B3N3M6 (M = Li, Na, and K) species and found that the VIE is further reduced in case of Na and K substitutions. These findings should suggest a simple yet effective route to the design of species with lower ionization energies than alkali metal.
A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au38(SR)24 cluster
Authors: Muñoz‐Castro Alvaro 
Published: September 2017

AbstractThe role of the spin‐orbit coupling in Au38(SR)24, as a representative case for a superatomic molecules is studied to offer a complete view of the relativistic effect in heavy elements clusters. Its
core can be described in as an analog to a diatomic molecule, such as F2, allowing the electronic structure to be depicted in terms of the D∞h point group. First, we showed the electronic structure under the spin‐orbit framework using total angular momentum representations (j = ℓ ± s; spinors), which allows us to characterize the expected splitting of certain levels derived from the cluster core. Accordingly, the optical properties are evaluated under spin‐orbit coupling regime, revealing differences in the low‐energy region of the absorption spectrum. Lastly, the variation of electron affinity (EA) and ionization potential (IP) properties is evaluated. This reveals characteristic consequences of the inclusion of spin‐orbit coupling in Au38(SR)24, as a bridge to larger thiolate‐protected gold clusters.
Real‐Time Observation of Iodide Ion Migration in Methylammonium Lead Halide Perovskites
Authors: Li Cheng , Guerrero Antonio , Zhong Yu , Gräser Anna , Luna Carlos Andres Melo , Köhler Jürgen , Bisquert Juan , Hildner Richard , Huettner Sven 
Published: September 2017

AbstractOrganic–inorganic metal halide perovskites (e.g., CH3NH3PbI3−xClx) emerge as a promising optoelectronic material. However, the Shockley–Queisser limit for the power conversion efficiency (PCE) of perovskite‐based photovoltaic devices is still not reached. Nonradiative recombination pathways may play a significant role and appear as photoluminescence (PL) inactive (or dark) areas on perovskite films. Although these observations are related to the presence of ions/defects, the underlying fundamental physics and detailed microscopic processes, concerning trap/defect status, ion migration, etc., still remain poorly understood. Here correlated wide‐field PL microscopy and impedance spectroscopy are utilized on perovskite films to in situ investigate both the spatial and the temporal evolution of these PL inactive areas under external electric fields. The formation of PL inactive domains is attributed to the migration and accumulation of iodide ions under external fields. Hence, we are able to characterize the kinetic processes and determine the drift velocities of these ions. In addition, it is shown that I2 vapor directly affects the PL quenching of a perovskite film, which provides evidence that the migration/segregation of iodide ions plays an important role in the PL quenching and consequently limits the PCE of organometal halide‐based perovskite photovoltaic devices.
Resource provisioning in Science Clouds: Requirements and challenges
Authors: López García Álvaro , Fernández‐del‐Castillo Enol , Orviz Fernández Pablo , Campos Plasencia Isabel , Marco de Lucas Jesús 
Published: September 2017

SummaryCloud computing has permeated into the information technology industry in the last few years, and it is emerging nowadays in scientific environments. Science user communities are demanding a broad range of computing power to satisfy the needs of high‐performance applications, such as local clusters, high‐performance computing systems, and computing grids. Different workloads are needed from different computational models, and the cloud is already considered as a promising paradigm. The scheduling and allocation of resources is always a challenging matter in any form of computation and clouds are not an exception. Science applications have unique features that differentiate their workloads; hence, their requirements have to be taken into consideration to be fulfilled when building a Science Cloud. This paper will discuss what are the main scheduling and resource allocation challenges for any Infrastructure as a Service provider supporting scientific applications.
Definitions and dimensions of energy security: a literature review
Authors: Azzuni Abdelrahman , Breyer Christian 
Published: September 2017

This paper sheds light on an integral aspect of the global energy system: energy security. Energy security is a universal topic that shapes policies and regulations in order to achieve higher levels of energy security and thus provides societies with a better life. Understanding the concept and its implications requires a holistic definition, but current research literature lacks a commonly accepted, precisely defined definition. Therefore, the research gap is the absence of a comprehensive definition that takes into account all energy security dimensions, and the absence of well‐studied relationships between energy security and its dimensions. Taking that in mind, the gap is addressed by a systematic review of energy security definitions and by building a structural dimensionalization of energy security. Thus, this review aims to track changing definitions of energy security in modern times and formulate a concise and comprehensive definition. Furthermore, using a structural approach, 15 dimensions, and related parameters of energy security are determined and categorized to illustrate the range of issues covered by the term and to enable precise evaluation of the energy security of energy systems. The results of this review show clearly how energy security could be defined generically to account all dimensions, and show the relationships between these 15 dimensions and energy security. Understanding all dimensions of energy security provides insights for policymakers to formulate policies that account for all of these dimensions. WIREs Energy Environ 2018, 7:e268. doi: 10.1002/wene.268This article is categorized under:

Energy Systems Economics > Economics and Policy
Energy Policy and Planning > Economics and Policy
Energy and Development > Economics and Policy
Prognostic and Predictive Clinicopathologic Factors of Squamous Anal Canal Cancer in HIV‐Positive and HIV‐Negative Patients: Does HAART Influence Outcomes?
Authors: Pappou Emmanouil P. , Magruder Jonathan T. , Fu Tao , Hicks Caitlin W. , Herman Joseph M. , Fang Sandy , Wick Elizabeth C. , Safar Bashar , Gearhart Susan L. , Efron Jonathan E. 
Published: September 2017

AbstractBackgroundThe incidence of squamous cell carcinoma (SCC) of the anal canal has been rising over the past decades, especially in patients infected with human immunodeficiency virus (HIV). Despite the advent of potent multidrug regimens to treat HIV‐termed highly active antiretroviral therapy (HAART), anal SCC rates have not declined, and the impact of HAART on anal SCC remains controversial.AimThe purpose of this study was to define outcomes of anal SCC treatment in HIV‐positive and HIV‐negative patients.Methods and materialsA retrospective single‐institution analysis was performed on all patients with anal SCC treated at the Johns Hopkins Hospital between 1991 and 2010. The primary outcomes measured were 5‐year overall survival (5‐year OS), median survival, and relapse rates.ResultsOur search identified 93 patients with anal SCC. Patients had a mean age of 54 years; 37.6% were male, and 21.5% were HIV‐positive. Median follow‐up was 28 months. Relapse occurred in 16.1% of patients. Median time to relapse was 20 months. Relapse rates were slightly higher with HIV‐positive versus negative patients (30.0 vs. 12.3%) but did not reach statistical significance (p = 0.06). Among HIV‐positive patients, those who relapsed were more likely to be on HAART than those who did not relapse (83.3 vs. 14.3%, p = 0.007). 5‐year OS was 58.9% for the total group of patients with no significant difference between those who relapsed versus those who did not (76.2 vs. 54.5%, p = 0.20). No survival difference was seen between HIV‐positive and negative patients. Survival was associated with AJCC stage in all patients.ConclusionIn our small series, HIV infection was not associated with a significantly higher relapse rate or worse 5‐year OS among patients with anal SCC. HAART was associated with a higher rate of relapse in HIV‐positive patients. AJCC staging predicted survival in both relapsed and non‐relapsed patients regardless of HIV status.
Patient Navigation by Community Health Workers Increases Access to Surgical Care in Rural Haiti
Authors: Matousek Alexi C. , Addington Stephen R. , Kahan Joseph , Sannon Herriot , Luckner Thelius , Exe Chauvet , Jean Louis Rodolphe R. Eisenhower , Lipsitz Stuart , Meara John G. , Riviello Robert 
Published: September 2017

AbstractIntroductionIn the Hôpital Albert Schweitzer district in rural Haiti, patients from mountain areas receive fewer operations per capita than patients from the plains. Possible additional barriers for mountain patients include lower socioeconomic status, lack of awareness of financial support, illiteracy and unfamiliarity with the hospital system. We sought to increase the rate of elective surgery for a mountain population using a patient navigation program.Materials and methodsPatient navigators were trained to guide subjects from a mountain population through the entire hospital process for elective surgery. We compared the rate of elective operations before and after the patient navigation intervention between three groups: a control group from a mountainous area, a control group from the plains and an intervention group from a mountainous area.ResultsThe baseline elective operation rate differed significantly between the plains control group, the mountain control group and the mountain intervention group (361 vs. 57 vs. 68 operations per 100,000 population per year). The rate of elective surgery between the two mountain groups was not statistically different prior to the intervention. After the intervention, the elective operation rate in the mountain group that received patient navigation increased from 68 to 131 operations per 100,000 population per year (p = 0.017).DiscussionPatient navigation doubled the elective operation rate for a mountain population in rural Haiti. While additional barriers to access remain for this vulnerable population, patient navigation is an essential augmentation to financial assistance programs to ensure that the poor gain access to surgical care.
Influence of Pleurectomy and Decortication in Health‐Related Quality of Life Among Patients with Malignant Pleural Mesothelioma
Authors: Vigneswaran Wickii T. , Kircheva Diana Y. , Rodrigues Adrian E. , Watson Sydeaka , Celauro Amy Durkin , Rose Berkley , Kindler Hedy L. , Husain Aliya N. 
Published: September 2017

AbstractBackgroundComplete macroscopic resection surgery, pleurectomy and decortication (PD) improve survival in selected patients with malignant pleural mesothelioma (MPM). Yet its value has been questioned because of concern that this extensive surgical procedure may disrupt health‐related quality of life (HRQoL).MethodsHRQoL was studied in patients undergoing PD surgery for MPM using EORTC QLQ‐C30 instrument at baseline (prior to surgery), 1, 4–5, 7–8, and 10–11 months following surgery. Global health and variables in function and symptom domains were investigated. Sub‐groups analyses were performed for ECOG performance status (PS), histological sub‐types and pathological tumor volume (pTV). Within‐patient comparisons to baseline scores were made using Wilcoxon signed‐rank test. Trends over time were evaluated using Cuzick’s nonparametric test.ResultsThere were 114 patients with median age of 70 years (range: 50–88) and PS 0: 35 (30.7%), epithelioid histology: 61 (53.5%) and volume <600 ml: 58 (50.9%). Patients with good PS (PS 0), epithelioid histology and small pTV had greater level of functioning and were less symptomatic at baseline. Overall global health worsened at the first postoperative month (p = 0.0005) with subsequent improvement. Non‐epithelioid histology and patients with large pTV demonstrated greater improvement in global health, function and symptoms domains following a PD.ConclusionsAt baseline, the overall health‐related quality of life, function and symptom domains were adversely affected in non‐epithelioid histology and patients with large pTV. However, greatest improvement in global health, symptom and function domains were observed first month after PD and during the follow‐up in these sub‐groups.
Repeated Resections of Hepatic and Pulmonary Metastases from Colorectal Cancer Provide Long‐Term Survival
Authors: Bellier Jocelyn , De Wolf Julien , Hebbar Mohamed , Amrani Mehdi El , Desauw Christophe , Leteurtre Emmanuelle , Pruvot François‐René , Porte Henri , Truant Stéphanie 
Published: September 2017

AbstractBackgroundLiver and lungs are the two most frequent sites of metastatic spread of colorectal cancer (CRC). Complete resection of liver and/or lung metastases is the only chance of cure, and several studies have reported an improved survival after an aggressive treatment. Nevertheless, CRC liver metastases (CLM) have been recognized as a pejorative factor for patients undergoing pulmonary metastasectomy. We report our experience with patients successively operated on for CRC hepatic and pulmonary metastasis (CPM) and seek to identify prognostic factors.MethodsAll consecutive patients who had resection of CPM and CLM between 2001 and 2014 were enrolled in the study. Clinicopathological and survival data were retrospectively analysed.ResultsForty‐six patients underwent resections of both CLM and CPM. Hepatic resection preceded pulmonary resection in most cases (91.3%). The median intervals between the resection of the primary tumour and the hepatic recurrence and between hepatic and pulmonary recurrences were 12 months [0–72] and 21.5 months [1–84], respectively. The mortality rate following CPM resection was 4.3%. After a median follow‐up of 41.5 months [0–126], 35 patients recurred of whom 14 (40%) and 11(31.4%) could benefit from repeated resection of recurrent CLM and CPM, respectively. The median and 5‐year overall survivals (OS) were 53 months and 49%, respectively. No prognostic factor was identified.ConclusionAn aggressive management of CLM and CPM, including repeated resections, may provide a long‐term survival comparable to survival of patients with unique metastasectomy. The absence of prognostic factor may reflect the highly selected pattern of the eligible patients.
Kinetics of the fcc → hcp Phase Transformation in Cu-Ge Solid Solutions Upon Isothermal Aging
Authors: Polatidis E. , Zotov N. , Bischoff E. , Mittemeijer E. J. 
Published: September 2017

Abstract
The kinetics of the ζ-phase formation from a supersaturated α-Cu(Ge) solid solution (i.e., transformation from the fcc crystal structure to the hcp crystal structure) containing 10.8 at. pct Ge [at isothermal temperatures of 573 K, 613 K, and 653 K (300 °C, 340 °C, and 380 °C)] were studied by X-ray diffraction (XRD) for phase fraction determination. Both in situ and ex situ annealing experiments were performed. The transformation kinetics were modeled on the basis of a versatile modular model. The transformation kinetics complied with a site-saturation nucleation mode and strongly anisotropic interface-controlled growth mode in association with a corresponding impingement mode: diffusion of Ge (towards the stacking faults, SFs) does not control the transformation rate. Transmission electron microscopy (TEM) investigations showed that segregation of Ge at the stacking faults (SFs) takes place (relatively fast) prior to the structural transformation (fcc → hcp).
Recovery and Recycling of CO2/N2‐Switchable Anionic Surfactants in Emulsions
Authors: Fan Ye , Zhang Yuandi , Liu Xuefeng , Zhong Kai , Ge Zan 
Published: September 2017

AbstractTo develop a mild, effective, and clean strategy for recovery and recycling of anionic surfactants in CO2/N2‐switchable emulsions, a CO2/N2‐switchable anionic surfactant, which is a combination of dodecyl seleninic acid (DSA) and N,N,N′,N′‐tetramethyl‐1,2‐ethylenediamine (TMEDA), here referred to as DSA–TMEDA, was used to stabilize an oil‐in‐water (O/W) emulsion. Upon stimulation with CO2, DSA–TMEDA was switched off to form insoluble DSA and the water‐soluble TMEDA bicarbonate. Upon N2 bubbling and heating, the OFF state of DSA–TMEDA was restored to the surfactant of DSA–TMEDA. In this manner, O/W emulsions stabilized by DSA–TMEDA can be switched reversibly between demulsification (phase separation) and re‐emulsification (recovered emulsion) by triggering with CO2/N2 over ten times. After breakage of the emulsion, nearly all of the OFF state surfactant could be separated conveniently away from the oil phase, thus facilitating recovery and recycling of the surfactant afterward in emulsifying oil. No obvious adverse changes in the dispersed oil particles size and the relative stability of the regenerated emulsions were observed over five cycles, and the surfactant loss can be neglected during the recycling.
Phase IV Study of Sunitinib in Chinese Patients with Imatinib-Resistant or Imatinib-Intolerant Gastrointestinal Stromal Tumors
Authors: Shen Lin , Sun Yan , Xu Jian-Ming , Linn Carlos , Wang Qiao , Yang Li-Qiang , Qin Shu-Kui 
Published: September 2017

Abstract
Introduction
Sunitinib is approved in China for treatment of gastrointestinal stromal tumors (GIST), after disease progression on, or intolerance to, imatinib. However, available data from prospective clinical trials on its efficacy and safety in Chinese patients is limited. Our objective is to determine the efficacy and safety of sunitinib in Chinese patients with imatinib-resistant/intolerant GIST.

Methods
An open-label, single-arm, multicenter, phase IV study was performed in Chinese patients with imatinib-resistant/intolerant GIST. Sunitinib was administered orally in 6-week cycles of 4 weeks on-treatment (50 mg once daily) and 2 weeks off-treatment. The primary endpoint was progression-free survival (PFS). Tumors were assessed every 6 weeks for the first 24 weeks and every 12 weeks thereafter. Responses were evaluated according to Response Evaluation Criteria in Solid Tumors (RECIST) version 1.0.

Results
A total of 60 patients were enrolled, of whom 59 were treated with sunitinib. All patients were Asian, and mean age was 55.1 years. Median PFS was 46.4 weeks (95% CI 33.6–53.1). An objective response (complete or partial) was observed in 11/58 (19%) patients. Median overall survival was 111.3 weeks (95% CI 75.4–167.1), median time to tumor progression was 47.3 weeks (95% CI 34.1–59.3), and median time to tumor response was 22.6 weeks (95% CI 10.4–57.3). The most common adverse events included leukopenia, fatigue, hand-foot syndrome, and neutropenia. No new safety concerns were identified.

Conclusions
This study confirms that sunitinib is active and well tolerated in Chinese patients with imatinib-resistant/intolerant GIST.

ClinicalTrials.gov identifier
NCT00793871.

Funding
Pfizer Inc, USA.
Shy shadows of infinite-dimensional partially hyperbolic invariant sets
Authors: SMANIA DANIEL 
Published: September 2017

Let${\mathcal{R}}$be a strongly compact$C^{2}$map defined in an open subset of an infinite-dimensional Banach space such that the image of its derivative$D_{F}{\mathcal{R}}$is dense for every $F$. Let$\unicode[STIX]{x1D6FA}$be a compact, forward invariant and partially hyperbolic set of${\mathcal{R}}$such that${\mathcal{R}}:\unicode[STIX]{x1D6FA}\rightarrow \unicode[STIX]{x1D6FA}$is onto. The$\unicode[STIX]{x1D6FF}$-shadow$W_{\unicode[STIX]{x1D6FF}}^{s}(\unicode[STIX]{x1D6FA})$of$\unicode[STIX]{x1D6FA}$is the union of the sets$$\begin{eqnarray}W_{\unicode[STIX]{x1D6FF}}^{s}(G)=\{F:\operatorname{dist}({\mathcal{R}}^{i}F,{\mathcal{R}}^{i}G)\leq \unicode[STIX]{x1D6FF}\text{for every }i\geq 0\},\end{eqnarray}$$where$G\in \unicode[STIX]{x1D6FA}$. Suppose that$W_{\unicode[STIX]{x1D6FF}}^{s}(\unicode[STIX]{x1D6FA})$has transversal empty interior, that is, for every$C^{1+\text{Lip}}$$n$-dimensional manifold$M$transversal to the distribution of dominated directions of$\unicode[STIX]{x1D6FA}$and sufficiently close to$W_{\unicode[STIX]{x1D6FF}}^{s}(\unicode[STIX]{x1D6FA})$we have that$M\cap W_{\unicode[STIX]{x1D6FF}}^{s}(\unicode[STIX]{x1D6FA})$has empty interior in$M$. Here$n$is the finite dimension of the strong unstable direction. We show that if$\unicode[STIX]{x1D6FF}^{\prime }$is small enough then$$\begin{eqnarray}\mathop{\bigcup }_{i\geq 0}{\mathcal{R}}^{-i}W_{\unicode[STIX]{x1D6FF}^{\prime }}^{s}(\unicode[STIX]{x1D6FA})\end{eqnarray}$$intercepts a$C^{k}$-generic finite-dimensional curve inside the Banach space in a set of parameters with zero Lebesgue measure for every$k\geq 0$. This extends to infinite-dimensional dynamical systems previous studies on the Lebesgue measure of stable laminations of invariants sets.