bluuebunny/crossref_metadata_2025_split huggingface dataset:
Extended tight‐binding quantum chemistry methods
Authors: Bannwarth Christoph , Caldeweyher Eike , Ehlert Sebastian , Hansen Andreas , Pracht Philipp , Seibert Jakob , Spicher Sebastian , Grimme Stefan 
Published: August 2020

AbstractThis review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase. The theory is derived from a density functional (DFT) perturbation expansion of the electron density in fluctuation terms to various orders similar to the original density functional tight binding model. The term “eXtended” in their name (xTB) emphasizes the parameter availability for almost the entire periodic table of elements (Z ≤ 86) and improvements of the underlying theory regarding, for example, the atomic orbital basis set, the level of multipole approximation and the treatment of the important electrostatic and dispersion interactions. A common feature of most members is their consistent parameterization on accurate gas phase theoretical reference data for geometries, vibrational frequencies and noncovalent interactions, which are the primary properties of interest in typical applications to systems composed of up to a few thousand atoms. Further specialized versions were developed for the description of electronic spectra and corresponding response properties. Besides a provided common theoretical background with some important implementation details in the efficient and free xtb program, various benchmarks for structural and thermochemical properties including (transition‐)metal systems are discussed. The review is completed by recent extensions of the model to the force‐field (FF) level as well as its application to solids under periodic boundary conditions. The general applicability together with the excellent cost‐accuracy ratio and the high robustness make the xTB family of methods very attractive for various fields of computer‐aided chemical research.This article is categorized under:
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Electronic Structure Theory > Semiempirical Electronic Structure Methods
Software > Quantum Chemistry
Treatment of a slaughterhouse wastewater by anoxic–aerobic biological reactors followed by UV‐C disinfection and microalgae bioremediation
Authors: Svierzoski Nicoly Dal Santo , Matheus Maurício Carvalho , Bassin João Paulo , Brito Yves Dias , Mahler Claudio Fernando , Webler Alberto Dresch 
Published: August 2020

AbstractIn this study, removal of organic matter and nitrogen from a cattle slaughterhouse wastewater was investigated in a two‐stage anoxic–aerobic biological system, followed by UV‐C disinfection. Ecotoxicity of the raw, biotreated, and disinfected wastewater against the microalgae Scenedesmus sp. was evaluated in short‐term tests, while the potential of the microalgae as a nutrient removal step was addressed in long‐term experiments. Throughout 5 operational phases, the biological system was subjected to gradual reduction of the hydraulic retention time (8–1.5 day), increasing the organic (0.21–1.11 kgCOD·m−3·day−1) and nitrogen (0.05–0.28 kgN·m−3· day−1) loading rates. COD and total ammoniacal nitrogen (TAN) removal ranged within 83%–97% and 83%–99%, respectively. While providing alkalinity source, effluent TAN concentrations were below 5 mg·L‐1. Nitrate was the main nitrification product, while nitrite levels remained low (<1 mgN·L‐1). Upon supplementation of external COD as ethanol, total nitrogen removal reached up to 90% at the highest load (0.28 kgN·m−3·day−1). After UV‐C treatment, 3‐log reduction of total coliforms was attained. The 96‐hr ecotoxicity tests showed that all non‐diluted samples tested (raw, biologically treated and UV‐C irradiated wastewater) were toxic to microalgae. Nevertheless, these organisms were able to acclimate and grow under the imposed conditions, allowing to achieve nitrogen and phosphorous removal up to 99.1% and 43.0%, respectively.Practitioner points

The treatment of a slaughterhouse wastewater in an anoxic–aerobic biological system followed by a UV‐C disinfection step was assessed.

The pre‐denitrification system showed efficient simultaneous removal of organic matter and nitrogen from the wastewater under increasing applied loads.

UV‐C disinfection worked effectively in reducing coliforms from the biotreated effluent, boosting the performance of microalgae on nutrients removal.

Despite the toxicity to microalgae, they were capable to acclimate to the aqueous matrices tested, reducing efficiently the nutrients content.

The combined stages of treatment presented great capacity for depleting up to 97% COD, 99% nitrogen, and 43% phosphorous.
Simultaneous visualisation of the complete sets of telomeres from the MmeI generated terminal restriction fragments in yeasts
Authors: Liu Jun , Hong Xiaojing , Liang Chao‐Ya , Liu Jun‐Ping 
Published: August 2020

AbstractTelomere length is measured using Southern blotting of the chromosomal terminal restriction fragments (TRFs) released by endonuclease digestion in cells from yeast to human. In the budding yeast Saccharomyces cerevisiae, XhoI or PstI is applied to cut the subtelomere Y′ element and release TRFs from the 17 subtelomeres. However, telomeres from other 15 X‐element‐only subtelomeres are omitted from analysis. Here, we report a method for measuring all 32 telomeres in S. cerevisiae using the endonuclease MmeI. Based on analyses of the endonuclease cleavage sites, we found that the TRFs generated by MmeI displayed two distinguishable bands in the sizes of ~500 and ~700 bp comprising telomeres (300 bp) and subtelomeres (200–400 bp). The modified MmeI‐restricted TRF (mTRF) method recapitulated telomere shortening and lengthening caused by deficiencies of YKu and Rif1 respectively in S. cerevisiae. Furthermore, we found that mTRF was also applicable to telomere length analysis in S. paradoxus strains. These results demonstrate a useful tool for simultaneous detection of telomeres from all chromosomal ends with both X‐element‐only and Y′‐element subtelomeres in S. cerevisiae species.
Antithrombotic Therapy: Prevention and Treatment of Atherosclerosis and Atherothrombosis
Authors: Olie R. H. , van der Meijden P. E. J. , Spronk H. M. H. , ten Cate H. 
Published: August 2020

AbstractAtherosclerosis is a multifactorial vascular disease that develops in the course of a lifetime. Numerous risk factors for atherosclerosis have been identified, mostly inflicting pro-inflammatory effects. Vessel injury, such as occurring during erosion or rupture of atherosclerotic lesions triggers blood coagulation, in attempt to maintain hemostasis (protect against bleeding). However, thrombo-inflammatory mechanisms may drive blood coagulation such that thrombosis develops, the key process underlying myocardial infarction and ischemic stroke (not due to embolization from the heart). In the blood coagulation system, platelets and coagulation proteins are both essential elements. Hyperreactivity of blood coagulation aggravates atherosclerosis in preclinical models. Pharmacologic inhibition of blood coagulation, either with platelet inhibitors, or better documented with anticoagulants, or both, limits the risk of thrombosis and may potentially reverse atherosclerosis burden, although the latter evidence is still based on animal experimentation.Patients at risk of atherothrombotic complications should receive a single antiplatelet agent (acetylsalicylic acid, ASA, or clopidogrel); those who survived an atherothrombotic event will be prescribed temporary dual antiplatelet therapy (ASA plus a P2Y12 inhibitor) in case of myocardial infarction (6-12 months), or stroke (<6 weeks), followed by a single antiplatelet agent indefinitely. High risk for thrombosis patients (such as those with peripheral artery disease) benefit from a combination of an anticoagulant and ASA. The price of gained efficacy is always increased risk of (major) bleeding; while tailoring therapy to individual needs may limit the risks to some extent, new generations of agents that target less critical elements of hemostasis and coagulation mechanisms are needed to maintain efficacy while reducing bleeding risks.
Charting Spiritual Care in Digital Health: Analyses and Perspectives
Authors: Peng-Keller Simon 
Published: August 2020

Abstract
This final contribution draws together the various lines of discussion. It outlines the main arguments as well as the points of convergence between transnational developments. Taking up the introductory chapters, the reasons for the rapid development of chaplaincy documentation in the last two decades are examined. The rise of charting spiritual care is understood as an aspect of the ongoing digitalization of society and healthcare. At least three further drivers are clearly identifiable: the emergence of a new paradigm of healthcare chaplaincy, the development of interprofessional spiritual care, and remarkable changes in Western societies concerning the role of religion and spirituality in public spaces. In current discussions about recording spiritual care in EMRs, there is a growing convergence on at least four points. First, used as a tool for planning, coordination, and self-evaluation, digital charting can benefit the work of chaplains. Second, it can also have undesired side effects. Third, any future healthcare chaplaincy will have to be a part of the evolving process of digital recording. Fourth, the ongoing change in healthcare and society forces chaplains to become clearer about its nature and role. In sum, the task of charting spiritual care into EMRs might be seen as a bureaucratic burden. However, with its questions of the “who,” the “what,” and the “how,” it touches the heart of chaplaincy as a spiritual profession in healthcare. The paper concludes with an outline of a possible future for the practice of charting spiritual care.
Reflexive polytopes arising from bipartite graphs with $$\gamma $$-positivity associated to interior polynomials
Authors: Ohsugi Hidefumi , Tsuchiya Akiyoshi 
Published: August 2020

AbstractIn this paper, we introduce polytopes $${\mathscr {B}}_G$$

B
G

arising from root systems $$B_n$$

B
n

and finite graphs G, and study their combinatorial and algebraic properties. In particular, it is shown that $${\mathscr {B}}_G$$

B
G

is reflexive if and only if G is bipartite. Moreover, in the case, $${\mathscr {B}}_G$$

B
G

has a regular unimodular triangulation. This implies that the $$h^*$$

h
∗

-polynomial of $${\mathscr {B}}_G$$

B
G

is palindromic and unimodal when G is bipartite. Furthermore, we discuss stronger properties, namely the $$\gamma $$
γ
-positivity and the real-rootedness of the $$h^*$$

h
∗

-polynomials. In fact, if G is bipartite, then the $$h^*$$

h
∗

-polynomial of $${\mathscr {B}}_G$$

B
G

is $$\gamma $$
γ
-positive and its $$\gamma $$
γ
-polynomial is given by an interior polynomial (a version of the Tutte polynomial for a hypergraph). The $$h^*$$

h
∗

-polynomial is real-rooted if and only if the corresponding interior polynomial is real-rooted. From a counterexample to Neggers–Stanley conjecture, we construct a bipartite graph G whose $$h^*$$

h
∗

-polynomial is not real-rooted but $$\gamma $$
γ
-positive, and coincides with the h-polynomial of a flag triangulation of a sphere.
Factors with the strongest prognostic value associated with in-hospital mortality rate among patients operated for acute subdural and epidural hematoma
Authors: Kulesza Bartłomiej , Mazurek Marek , Nogalski Adam , Rola Radosław 
Published: August 2020

Abstract
Introduction
Traumatic brain injury (TBI) still remains a serious health problem and is called a “silent epidemic”. Each year in Europe 262 per 100,000 individuals suffer from TBI. The most common consequence of severe head injuries include acute subdural (SDH) and epidural hematomas (EDH), which usually require immediate surgically treatment. The aim of our study is to identify factors which have the strongest prognostic value in relation to in-hospital mortality rate among of patients undergoing surgery for EDH and SDH.

Patients and methods
Cohort included 128 patients with isolated craniocerebral injuries who underwent surgery for EDH (28 patients) and SDH (100 patients) in a single, tertiary care Department of Neurosurgery. The data were collected on admission of patients to the Emergency Department and retrospectively analyzed. The following factors were analyzed: demographic data, physiological parameters, laboratory variables, computed tomography scan characteristics and the time between trauma and surgery. Likewise, we have investigated the in-hospital mortality of patients at the time of discharge.

Results
We found that the factors with the strongest prognostic values were: the initial GCS score, respiratory rate, glycaemia, blood saturation, systolic blood pressure, midline shift and type of hematoma. Additionally, we proved that a drop by one point in the GCS score almost doubles the risk of in-hospital death while the presence of coagulopathy increases the risk of in-hospital death almost six times.

Conclusion
Most of the factors with the strongest prognostic value are factors that the emergency team can treat prior to the hospital admission. Coagulopathy, however that has the strongest influence on in-hospital death rate can only be efficiently treated in a hospital setting.
Auswirkungen der SARS-CoV-2-Pandemie auf die Chirurgie – Eine nationale Querschnittsstudie
Authors: Stöß Christian , Haffer Henryk , Steffani Marcella , Pergolini Ilaria , Hartmann Daniel , Nitsche Ulrich , Novotny Alexander , Friess Helmut , Müller Michael W. 
Published: August 2020

Zusammenfassung
Hintergrund und Ziele
Das deutsche Gesundheitssystem wurde mit Beginn der SARS-CoV-2-Pandemie auf die Behandlung von COVID-19-Patienten ausgerichtet. Dies ging mit der Aussetzung des operativen Elektivprogramms einher. Ziel der Studie war es, den Einfluss der SARS-CoV-2-Pandemie auf die Allgemein- und Viszeralchirurgie der Universitätskliniken in Deutschland zu untersuchen.

Methoden
Die vorliegende Querschnittsstudie basiert auf einer anonymen Umfrage, die vom 03.04.2020 bis zum 17.04.2020 für die Teilnehmer des Konvents der Ordinarien für Allgemein- und Viszeralchirurgie in Deutschland online zugänglich war. 73 % (n = 29/40) der Befragten nahmen teil.

Ergebnisse
Die Zusammenarbeit mit den Behörden und der Krankenhausleitung wurde überwiegend als angemessen empfunden. Allerdings stimmten nur 3 % (1/29) bzw. 7 % (2/29) der Aussage voll zu, dass sich die Gesundheitsbehörden auf Bundes- bzw. Landesebene unterstützend gegenüber der Allgemein- und Viszeralchirurgie zeigten. Die Klinikdirektoren erwarten einen niedrigeren Umsatz von durchschnittlich 28 ± 16 %. Es kam zu einer durchschnittlichen Verringerung der Betten- bzw. Operationssaalkapazität um 38 % bzw. 45 %. Darüber hinaus wurden 11 % des ärztlichen Personals der Allgemein- und Viszeralchirurgie in andere Abteilungen umverteilt.

Diskussion
Die SARS-CoV-2-Pandemie hat deutliche Auswirkungen auf die universitäre Allgemein- und Viszeralchirurgie in Deutschland. Die Reduktion der Betten- sowie der Operationsaalkapazität kann zu erheblichen Verzögerungen dringlicher Operationseingriffe und finanziellen Belastungen im Jahr 2020 und den Folgejahren führen.
Weaning in der neurologisch-neurochirurgischen Frührehabilitation – Ergebnisse der „WennFrüh“-Studie der Deutschen Gesellschaft für Neurorehabilitation
Authors: Rollnik Jens D. , Brocke Jan , Gorsler Anna , Groß Martin , Hartwich Michael , Pohl Marcus , Schmidt-Wilcke Tobias , Platz Thomas 
Published: August 2020

ZusammenfassungNeurologisch-neurochirurgische Frührehabilitanden sind klinisch oft so schwer betroffen, dass sie neben der frührehabilitativen Behandlung auch von der mechanischen Beatmung entwöhnt werden müssen. In einer Umfrage der Deutschen Gesellschaft für Neurorehabilitation (DGNR) wurden neurologische Weaningzentren gebeten, Informationen zu Strukturmerkmalen ihrer Einrichtung, ihrer personellen und apparativen Ausstattung sowie basierend auf anonymen Daten zu Fallzahl und Behandlungsergebnis zur Verfügung zu stellen. Es nahmen 36 Weaningeinheiten aus 11 Bundesländern mit insgesamt 496 Betten teil. Von 2516 erfassten Weaningfällen im Jahr 2019 wurden 2097 (83,3 %) primär erfolgreich entwöhnt und nur 120 (4,8 %) mussten mit Heimbeatmung entlassen werden. Die Mortalität in dieser Stichprobe lag bei 11,0 % (n = 276). Die Erhebung zeigt, dass das prolongierte Weaning in der neurologisch-neurochirurgischen Frührehabilitation ein wichtiger und erfolgreicher Bestandteil der Versorgung schwerstkranker Patienten darstellt.
The effects of a music and singing intervention during pregnancy on maternal well-being and mother–infant bonding: a randomised, controlled study
Authors: Wulff Verena , Hepp Philip , Wolf Oliver T. , Balan Percy , Hagenbeck Carsten , Fehm Tanja , Schaal Nora K. 
Published: August 2020

Abstract
Purpose
Stress and impaired mother–infant bonding during pregnancy can lead to adverse effects for the expectant mother and the unborn child. The present study investigates whether a prenatal music and singing intervention can improve maternal well-being as well as mother–infant bonding.

Methods
A total of 172 pregnant women took part in this prospective, randomised, three-armed (music, singing or control group) study. Depressive symptoms, self-efficacy, maternal well-being and mother–infant bonding were assessed with visual analogue scales and questionnaires before the intervention phase (30th week of gestation) and afterwards (36th week of gestation). Additionally, immediate changes regarding experienced stress and mood from before until after the music and singing interventions were explored with questionnaires as well as saliva samples (for cortisol, alpha-amylase and oxytocin determination).

Results
Regarding immediate effects, both interventions showed positive effects on the emotional state, stress (cortisol) and bonding (oxytocin). Additionally, the singing group showed a larger reduction in cortisol and a larger improvement in valence than the music group. Looking at more prolonged effects, significant effects on general self-efficacy and perceived closeness to the unborn child (measured with a visual analogue scale) were found. No significant effects were revealed for the mother–infant bonding questionnaire and for depressive symptoms.

Conclusion
In the present study, promising effects of music and in particular singing on maternal well-being and perceived closeness during pregnancy appeared. Prenatal music and singing interventions could be an easy to implement and effective addition to improve mood and well-being of the expectant mother and support mother-infant bonding.

Trial registration number
DRKS00012822, date of registration: 17.10.2017
Acute mechanical, physiological and perceptual responses in older men to traditional-set or different cluster-set configuration resistance training protocols
Authors: Dello Iacono Antonio , Martone Domenico , Hayes Lawrence 
Published: August 2020

Abstract
Purpose
The aims of this study were to compare mechanical outputs (i.e. power and impulse), physiological (i.e. heart rate) and perceptual (i.e. effort and fatigue) responses in older men to traditional-set or different cluster-set configuration resistance training protocols.

Methods
In a randomized cross-over design, 20 healthy old men (aged 67.2 ± 2.1 years) completed four resistance training sessions using the back squat exercise loaded with optimal power loads. Training configurations were: traditional (TRA), three sets of six repetitions with 120-s rest between each set; Cluster-set 1 (CLU1), 24 single-repetition clusters with 10 s of rest after every cluster; Cluster-set 2 (CLU2), 12 double-repetition clusters with 20-s rest after every cluster; and Cluster-set 4 (CLU4), 6 quadruple-repetition clusters with 40-s rest after every cluster.

Results
Cluster-set configurations resulted in greater power outputs compared to traditional-set configuration (range 2.6–9.2%, all p$$\le$$
≤
0.07 for main effect and protocol $$\times$$
×
set interactions). CLU1 and CLU2 induced higher heart rate (range 7.1–10.5%, all p < 0.001 for main effect and protocol $$\times$$
×
set interactions), lower rating of perceived exertion (range − 1.3 to − 3.2 AU, all p$$\le$$
≤
0.006 for pairwise comparisons) and lower ratings of fatigue (range − 0.15 to − 4 AU, all p$$\le$$
≤
0.012 for pairwise comparisons) compared to TRA and CLU4. Finally, an absolute preference for CLU2 was reported.

Conclusions
Findings presented here support the prescription of CLU2 as an optimal resistance training configuration for trained older men using the back squat.
Neoadjuvant therapy in pancreatic cancer: what is the true oncological benefit?
Authors: Ren Lei , Mota Reyes Carmen , Friess Helmut , Demir Ihsan Ekin 
Published: August 2020

Abstract
Background
Neoadjuvant therapies (neoTx) have revolutionized the treatment of borderline resectable (BR) and locally advanced (LA) pancreatic cancer (PCa) by significantly increasing the rate of R0 resections, which remains the only curative strategy for these patients. However, there is still room for improvement of neoTx in PCa.

Purpose
Here, we aimed to critically analyze the benefits of neoTx in LA and BR PCa and its potential use on patients with resectable PCa. We also explored the feasibility of arterial resection (AR) to increase surgical radicality and the incorporation of immunotherapy to optimize neoadjuvant approaches in PCa.

Conclusion
For early stage, i.e., resectable, PCa, there is not enough scientific evidence for routinely recommending neoTx. For LA and BR PCa, optimization of neoadjuvant therapy necessitates more sophisticated complex surgical resections, machine learning and radiomic approaches, integration of immunotherapy due to the high antigen load, standardized histopathological assessment, and improved multidisciplinary communication.
Infinite-dimensional Lur’e systems with almost periodic forcing
Authors: Gilmore Max E. , Guiver C. , Logemann H. 
Published: August 2020

AbstractWe consider forced Lur’e systems in which the linear dynamic component is an infinite-dimensional well-posed system. Numerous physically motivated delay and partial differential equations are known to belong to this class of infinite-dimensional systems. We present refinements of recent incremental input-to-state stability results (Guiver in SIAM J Control Optim 57:334–365, 2019) and use them to derive convergence results for trajectories generated by Stepanov almost periodic inputs. In particular, we show that the incremental stability conditions guarantee that for every Stepanov almost periodic input there exists a unique pair of state and output signals which are almost periodic and Stepanov almost periodic, respectively. The almost periods of the state and output signals are shown to be closely related to the almost periods of the input, and a natural module containment result is established. All state and output signals generated by the same Stepanov almost periodic input approach the almost periodic state and the Stepanov almost periodic output in a suitable sense, respectively, as time goes to infinity. The sufficient conditions guaranteeing incremental input-to-state stability and the existence of almost periodic state and Stepanov almost periodic output signals are reminiscent of the conditions featuring in well-known absolute stability criteria such as the complex Aizerman conjecture and the circle criterion.