bluuebunny/crossref_metadata_2025_split huggingface dataset:
Relativistic corrections of the electric field gradient in dihalogen molecules XY (X, Y = F, Cl, Br, I, At) within the linear response elimination of the small component formalism
Authors: Aucar Juan J. , Maldonado Alejandro F. , Melo Juan I. 
Published: July 2021

AbstractWe analyze the performance of the linear response elimination of the small component (LRESC) scheme to describe the electric field gradient (EFG), in dihalogen molecular systems, and also to give insight of the relativistic corrections. LRESC shows a good performance, providing results close to four‐component (4c) ones for molecules containing atoms belonging up to the fifth row of the Periodic Table. When heavier nuclei are involved the difference among LRESC and 4c values reaches up to 5%. The main relativistic correction represents 80% of the nonrelativistic part for the heaviest molecule. LRESC can be applied at Hartree–Fock as well as Density Functional Theory levels, therefore we also analyze correlation effects on EFG showing that relativity enhances correlation effects and both effects are not additive. As an application of LRESC method, nuclear quadrupole moment calculations of some halogen nuclei are also carried out and compared with the most recent data.
Argon cluster‐ion sputter yield: Molecular dynamics simulations on silicon and equation for estimating total sputter yield
Authors: Cumpson Peter J. , Jaskiewicz Mieszko , Kim Woo Kyun 
Published: July 2021

Argon Gas Cluster‐Ion Beam sources have become widely‐used on X‐ray photoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS) instruments in recent years, but there is little reference data on sputter yields in the literature as yet. Total sputter yield reference data is needed in order to calibrate the depth scale, of XPS or SIMS depth profiles. We previously published a semi‐empirical ‘Threshold’ equation for estimating cluster total sputter yield from the energy‐per‐atom of the cluster and the effective monatomic sputter threshold of the material. This has been shown to agree extremely well with sputter yield measurements on a range or organic and inorganic materials for clusters of around a thousand atoms. Here we use the molecular dynamics (MD) approach to explore a wider range of energy and cluster size than is easy to do experimentally to high precision. We performed MD simulations using the ‘Large‐scale Atomic/Molecular Massively Parallel Simulator’ (LAMMPS) parallel MD code on high‐performance computer (HPC) systems. We performed 1150 simulations of individual collisions with a silicon (100) surface as an archetypal inorganic substrate, for cluster sizes between 30 and 3000 argon atoms and energies in the range 5 to 40 eV per atom. This corresponds to the most important regime for experimental cluster depth‐profiling in SIMS and XPS. Our MD results show a dependence on cluster size as well as energy‐per‐atom. Using the exponent previously suggested by Paruch et al., we modified the Threshold model equation published previously to take this into account. The modified Threshold equation fits all our MD results extremely well, building on its success in fitting experimental sputter yield measurements.This work is submitted to the volume dedicated to Dr. Martin P Seah, MBE, who was a great influence on the early career of one of the authors (PJC) and who himself made many valuable contributions to the literature on sputtering as it relates to surface and interface analysis.
More Se Vacancies in Sb2Se3 under Se‐Rich Conditions: An Abnormal Behavior Induced by Defect‐Correlation in Compensated Compound Semiconductors
Authors: Huang Menglin , Cai Zenghua , Wang Shanshan , Gong Xin‐Gao , Wei Su‐Huai , Chen Shiyou 
Published: July 2021

AbstractIt was believed that the Se‐rich synthesis condition can suppress the formation of deep‐level donor defect VSe (selenium vacancy) in Sb2Se3 and is thus critical for fabricating high‐efficiency Sb2Se3 solar cells. However, here it is shown that by first‐principles calculations the density of VSe increases unexpectedly to 1016 cm−3 when the Se chemical potential increases, so Se‐rich condition promotes rather than suppresses the formation of VSe. Therefore, high density of VSe is thermodynamically inevitable, no matter under Se‐poor or Se‐rich conditions. This abnormal behavior can be explained by a physical concept “defect‐correlation”, i.e., when donor and acceptor defects compensate each other, all defects become correlated with each other due to the formation energy dependence on Fermi level which is determined by densities of all ionized defects. In quasi‐1D Sb2Se3, there are many defects and the complicated defect‐correlation can give rise to abnormal behaviors, e.g., lowering Fermi level and thus decreasing the formation energy of ionized donor VSe2+ in Se‐rich Sb2Se3. Such behavior exists also in Sb2S3. It explains the recent experiments that the extremely Se‐rich condition causes the efficiency drop of Sb2Se3 solar cells, and demonstrates that the common chemical intuition and defect engineering strategies may be invalid in compensated semiconductors.
An allowed window for heavy neutral leptons below the kaon mass
Authors: Bondarenko Kyrylo , Boyarsky Alexey , Klaric Juraj , Mikulenko Oleksii , Ruchayskiy Oleg , Syvolap Vsevolod , Timiryasov Inar 
Published: July 2021

Abstract
The extension of the Standard Model with two gauge-singlet Majorana fermions can simultaneously explain two beyond-the-Standard-model phenomena: neutrino masses and oscillations, as well as the origin of the matter-antimatter asymmetry in the Universe. The parameters of such a model are constrained by the neutrino oscillation data, direct accelerator searches, big bang nucleosynthesis, and requirement of successful baryogenesis. We show that their combination still leaves an allowed region in the parameter space below the kaon mass. This region can be probed by the further searches of NA62, DUNE, or SHiP experiments.
Process characterization and analysis of ceramic powder bed fusion
Authors: Florio Kevin , Puccio Dario , Viganò Giorgio , Pfeiffer Stefan , Verga Fabrizio , Grasso Marco , Colosimo Bianca Maria , Graule Thomas , Wegener Konrad 
Published: July 2021

AbstractPowder bed fusion (PBF) of ceramics is often limited because of the low absorptance of ceramic powders and lack of process understanding. These challenges have been addressed through a co-development of customized ceramic powders and laser process capabilities. The starting powder is made of a mix of pure alumina powder and alumina granules, to which a metal oxide dopant is added to increase absorptance. The performance of different granules and process parameters depends on a large number of influencing factors. In this study, two methods for characterizing and analyzing the PBF process are presented and used to assess which dopant is the most suitable for the process. The first method allows one to analyze the absorptance of the laser during the melting of a single track using an integrating sphere. The second one relies on in-situ video imaging using a high-speed camera and an external laser illumination. The absorption behavior of the laser power during the melting of both single tracks and full layers is proven to be a non-linear and extremely dynamic process. While for a single track, the manganese oxide doped powder delivers higher and more stable absorptance. When a full layer is analyzed, iron oxide-doped powder is leading to higher absorptance and a larger melt pool. Both dopants allow the generation of a stable melt-pool, which would be impossible with granules made of pure alumina. In addition, the present study sheds light on several phenomena related to powder and melt-pool dynamics, such as the change of melt-pool shape and dimension over time and powder denudation effects.
Minimizing spectral risk measures applied to Markov decision processes
Authors: Bäuerle Nicole , Glauner Alexander 
Published: July 2021

AbstractWe study the minimization of a spectral risk measure of the total discounted cost generated by a Markov Decision Process (MDP) over a finite or infinite planning horizon. The MDP is assumed to have Borel state and action spaces and the cost function may be unbounded above. The optimization problem is split into two minimization problems using an infimum representation for spectral risk measures. We show that the inner minimization problem can be solved as an ordinary MDP on an extended state space and give sufficient conditions under which an optimal policy exists. Regarding the infinite dimensional outer minimization problem, we prove the existence of a solution and derive an algorithm for its numerical approximation. Our results include the findings in Bäuerle and Ott (Math Methods Oper Res 74(3):361–379, 2011) in the special case that the risk measure is Expected Shortfall. As an application, we present a dynamic extension of the classical static optimal reinsurance problem, where an insurance company minimizes its cost of capital.
Myocardial Deformation in Fontan Patients Assessed by Cardiac Magnetic Resonance Feature Tracking: Correlation with Function, Clinical Course, and Biomarkers
Authors: Callegari Alessia , Marcora Simona , Burkhardt Barbara , Voutat Michael , Kellenberger Christian Johannes , Geiger Julia , Valsangiacomo Buechel Emanuela Regina 
Published: July 2021

AbstractCardiac MR (CMR) is a standard modality for assessing ventricular function of single ventricles. CMR feature-tracking (CMR-FT) is a novel application enabling strain measurement on cine MR images and is used in patients with congenital heart diseases. We sought to assess the feasibility of CMR-FT in Fontan patients and analyze the correlation between CMR-FT strain values and conventional CMR volumetric parameters, clinical findings, and biomarkers. Global circumferential (GCS) and longitudinal (GLS) strain were retrospectively measured by CMR-FT on Steady-State Free Precession cine images. Data regarding post-operative course at Fontan operation, and medication, exercise capacity, invasive hemodynamics, and blood biomarkers at a time interval ± 6 months from CMR were collected. Forty-seven patients underwent CMR 11 ± 6 years after the Fontan operation; age at CMR was 15 ± 7 years. End-diastolic volume (EDV) of the SV was 93 ± 37 ml/m2, end-systolic volume (ESV) was 46 ± 23 ml/m2, and ejection fraction (EF) was 51 ± 11%. Twenty (42%) patients had a single right ventricle (SRV). In single left ventricle (SLV), GCS was higher (p < 0.001), but GLS was lower (p = 0.04) than in SRV. GCS correlated positively with EDV (p = 0.005), ESV (p < 0.001), and EF (p ≤ 0.0001). GLS correlated positively with EF (p = 0.002), but not with ventricular volumes. Impaired GCS correlated with decreased ventricular function (p = 0.03) and atrioventricular valve regurgitation (p = 0.04) at echocardiography, direct atriopulmonary connection (p = 0.02), post-operative complications (p = 0.05), and presence of a rudimentary ventricle (p = 0.01). A reduced GCS was associated with increased NT-pro-BNP (p = 0.05). Myocardial deformation can be measured by CMR-FT in Fontan patients. SLVs have higher GCS, but lower GLS than SRVs. GCS correlates with ventricular volumes and EF, whereas GLS correlates with EF only. Myocardial deformation shows a relationship with several clinical parameters and NT-pro-BNP.
Team Strategy Optimization in Combined Resections for Synchronous Colorectal Liver Metastases. A Comparative Study with Bootstrapping Analysis
Authors: Ratti Francesca , Serenari Matteo , Zanello Matteo , Fuks David , Rottoli Matteo , Masetti Michele , Tribillon Ecoline , Ravaioli Matteo , Elmore Ugo , Rosati Riccardo , Gayet Brice , Cescon Matteo , Jovine Elio , Aldrighetti Luca 
Published: July 2021

AbstractBackgroundThe aim of the study was to evaluate perioperative outcomes and to evaluate factors influencing rative morbidity and adoption of minimally invasive technique in 1‐team (1‐T) versus two teams (2‐T) management of synchronous colorectal liver metastases.MethodsWithin four referral centers, a group of 234 patients treated in 1‐T centers was identified and compared with a group of 253 patients treated in 2‐T. A nonparametric bootstrap process was applied to the original cohorts of 1‐T group and 2‐T group as a resampling method to obtain bootstrapped cohorts (155 patients per group).Results33.5% of patients in 1‐T boot group and 38.1% in the 2‐T boot group were operated by laparoscopic approach. Multivariate analysis revealed that approach to primary tumor (laparoscopic or open) and intraoperative blood loss were independent prognostic factors for morbidity. Team approach did not show any significant correlation with incidence of postoperative complications nor with choice for laparoscopic approach.ConclusionThe optimization of team strategy for patients with SCRLM is not solely based on the adoption of a 1‐T or 2‐T approach, but should instead be based on the implementation of a standard protocol for management of these patients.
Responsibility utility and the difference between preference and desirance: implications for welfare evaluation
Authors: Comerford David A. , Lades Leonhard K. 
Published: July 2021

AbstractActions can provide “responsibility utility” when they signal the actors’ identities or values to others or to themselves. This paper considers a novel implication of this responsibility utility for welfare analysis: fully informed incentive-compatible choice data can give a biased measure of the utility delivered by exogenously determined outcomes. A person’s choice of a policy outcome may be informed by responsibility utility that would be strictly absent if that same person were a passive recipient of that same policy outcome. We introduce the term “desirance” to describe a rank ordering over exogenously determined outcomes and present evidence that desirance captures the welfare consequences of exogenously determined outcomes more accurately than preference. We review literatures showing that preference is sensitive to contextual variations that influence responsibility utility and show experimentally that responsibility utility can explain discrepancies between welfare estimates derived from choice data and subjective well-being data. We close by discussing subjective well-being as a potential measure of desirance.
Comparison of ABR and ASSR using narrow-band-chirp-stimuli in children with cochlear malformation and/or cochlear nerve hypoplasia suffering from severe/profound hearing loss
Authors: Eder Katharina , Polterauer Daniel , Semmelbauer Sebastian , Schuster Maria , Rader Tobias , Hoster Eva , Flatz Wilhelm 
Published: July 2021

Abstract
Objectives
In pediatric audiology, objective techniques for hearing threshold estimation in infants and children with profound or severe hearing loss play a key role. Auditory brainstem responses (ABR) and auditory steady-state responses (ASSR) are available for frequency-dependent hearing threshold estimations and both techniques show strong correlations but sometimes with considerable differences. The aim of the study was to compare hearing threshold estimations in children with and without cochlear and cochlear nerve malformations.

Methods
Two groups with profound or severe hearing loss were retrospectively compared. In 20 ears (15 children) with malformation of the inner ear and/or cochlear nerve hypoplasia and a control group of 20 ears (11 children) without malformation, ABR were measured with the Interacoustics Eclipse EP25 ABR system® (Denmark) with narrow-band CE-chirps® at 500, 1000, 2000 and 4000 Hz and compared to ASSR at the same center frequencies under similar conditions.

Results
ABR and ASSR correlated significantly in both groups (r = 0.413 in malformation group, r = 0.82 in control group). The malformation group showed a significantly lower percentage of “equal” hearing threshold estimations than the control group. In detail, patients with isolated cochlear malformation did not differ significantly from the control group, whereas patients with cochlear nerve hypoplasia showed significantly greater differences.

Conclusion
ABR and ASSR should be used jointly in the diagnostic approach in children with suspected profound or severe hearing loss. A great difference in hearing threshold estimation between these techniques could hint at the involvement of cochlear nerve or cochlear nerve hypoplasia itself.
Use of neural networks to predict vault values after implantable collamer lens surgery
Authors: Xu Ke , Liu Xiaoxiao , Lei Yiming , Qi Hong , Zhang Chun 
Published: July 2021

Abstract
Background
Appropriate sizing of the implantable collamer lens (ICL) and accurate prediction of the vault are crucial prior to surgery. However, sometimes, the vault value is higher or lower than predicted, necessitating reoperation. The present study aimed to develop neural networks for improving predictions of vault values following ICL implantation based on preoperative biometric data.

Methods
This retrospective study included 137 eyes of 74 patients with ICLs. Linear regression and neural network analyses were used to examine the relationship between vault values at the 6-month follow-up and preoperative parameters (e.g., ICL characteristics and biometrics).

Results
Linear regression analysis revealed that vault values were correlated with five variables: ICL size, anterior chamber depth (ACD), angle-to-angle (ATA), white-to-white (WTW), and lens thickness (LT) (adjusted R2 = 0.411). Inclusion of more input variables was associated with better performance in the neural network analysis. The degree of fit when all 11 variables were included in the neural network model was close to 1 (R2 = 0.98). R2 values for the quaternary neural network model enrolling four input variables (ICL size, ATA, ACD, and LT) reached 0.90.

Conclusions
A neural network equation including the ICL size and biometric parameters of the anterior segment (ATA, ACD, and LT) can be used to predict the postoperative vault, aiding in the selection of an appropriate ICL size and reducing the need for reoperation after surgery.
A rapid and robust method for the cryopreservation of human granulosa cells
Authors: Beschta Sarah , Eubler Katja , Bohne Nancy , Forne Ignasi , Berg Dieter , Berg Ulrike , Mayerhofer Artur 
Published: July 2021

AbstractHuman primary granulosa cells (GCs) derived from women undergoing oocyte retrieval can be cultured and used as a cellular model for the study of human ovarian function. In vitro, they change rapidly, initially resembling cells of the preovulatory follicle and then cells of the corpus luteum. They are derived from individual patients, whose different medical history, lifestyle and age lead to heterogeneity. Thus, cells can rarely be ideally matched for cellular experiments or, if available, only in small quantities. We reasoned that cryopreservation of human GCs may be helpful to improve this situation. Previous studies indicated the feasibility of such an approach, but low survival of human GCs was reported, and effects on human GC functionality were only partially evaluated. We tested a slow freezing protocol (employing FCS and DMSO) for human GCs upon isolation from follicular fluid. We compared cryopreserved and subsequently thawed cells with fresh, non-cryopreserved cells from the same patients. About 80% of human GCs survived freezing/thawing. No differences were found in cell morphology, survival rate in culture, or transcript levels of mitochondrial (COX4, OPA1, TOMM20), steroidogenic (CYP11A1, CYP19A1) or cell–cell contact genes (GJA1) between the two groups in cells cultured for 1–5 days. A proteomic analysis revealed no statistically significant change in the abundance of a total of 5962 proteins. The two groups produced comparable basal levels of progesterone and responded similarly to hCG with elevation of progesterone. Taken together, our results show this to be a rapid and readily available method for the cryopreservation of human GCs. We anticipate that it will allow future large-scale experiments and may thereby improve cellular studies with human ovarian cells.
The epigenetic origin of life history transitions in plants and algae
Authors: Vigneau Jérômine , Borg Michael 
Published: July 2021

AbstractPlants and algae have a complex life history that transitions between distinct life forms called the sporophyte and the gametophyte. This phenomenon—called the alternation of generations—has fascinated botanists and phycologists for over 170 years. Despite the mesmerizing array of life histories described in plants and algae, we are only now beginning to learn about the molecular mechanisms controlling them and how they evolved. Epigenetic silencing plays an essential role in regulating gene expression during multicellular development in eukaryotes, raising questions about its impact on the life history strategy of plants and algae. Here, we trace the origin and function of epigenetic mechanisms across the plant kingdom, from unicellular green algae through to angiosperms, and attempt to reconstruct the evolutionary steps that influenced life history transitions during plant evolution. Central to this evolutionary scenario is the adaption of epigenetic silencing from a mechanism of genome defense to the repression and control of alternating generations. We extend our discussion beyond the green lineage and highlight the peculiar case of the brown algae. Unlike their unicellular diatom relatives, brown algae lack epigenetic silencing pathways common to animals and plants yet display complex life histories, hinting at the emergence of novel life history controls during stramenopile evolution.
European clinical guidelines for Tourette syndrome and other tic disorders—version 2.0. Part II: psychological interventions
Authors: Andrén Per , Jakubovski Ewgeni , Murphy Tara L. , Woitecki Katrin , Tarnok Zsanett , Zimmerman-Brenner Sharon , van de Griendt Jolande , Debes Nanette Mol , Viefhaus Paula , Robinson Sally , Roessner Veit , Ganos Christos , Szejko Natalia , Müller-Vahl Kirsten R. , Cath Danielle , Hartmann Andreas , Verdellen Cara 
Published: July 2021

AbstractPart II of the European clinical guidelines for Tourette syndrome and other tic disorders (ECAP journal, 2011) provides updated information and recommendations for psychological interventions for individuals with tic disorders, created by a working group of the European Society for the Study of Tourette Syndrome (ESSTS). A systematic literature search was conducted to obtain original studies of psychological interventions for tic disorders, published since the initial European clinical guidelines were issued. Relevant studies were identified using computerized searches of the MEDLINE and PsycINFO databases for the years 2011–2019 and a manual search for the years 2019–2021. Based on clinical consensus, psychoeducation is recommended as an initial intervention regardless of symptom severity. According to a systematic literature search, most evidence was found for Habit Reversal Training (HRT), primarily the expanded package Comprehensive Behavioral Intervention for Tics (CBIT). Evidence was also found for Exposure and Response Prevention (ERP), but to a lesser degree of certainty than HRT/CBIT due to fewer studies. Currently, cognitive interventions and third-wave interventions are not recommended as stand-alone treatments for tic disorders. Several novel treatment delivery formats are currently being evaluated, of which videoconference delivery of HRT/CBIT has the most evidence to date. To summarize, when psychoeducation alone is insufficient, both HRT/CBIT and ERP are recommended as first-line interventions for tic disorders. As part of the development of the clinical guidelines, a survey is reported from ESSTS members and other tic disorder experts on preference, use and availability of psychological interventions for tic disorders.