Conservative Binary Dynamics at Order α

We compute the potential-photon contributions to the classical relativistic scattering angle of two charged nonspinning bodies in electrodynamics through fifth order in the coupling. We use the scattering amplitudes framework, effective field theory, and multiloop integration techniques based on integration by parts and differential equations. At fifth order, the result is expressed in terms of cyclotomic polylogarithms. Our calculation demonstrates the feasibility of the corresponding calculations in general relativity, including the evaluation of the encountered four-loop integrals.

Creation of a Composite Bioactive Coating with Antibacterial Effect Promising for Bone Implantation.

When creating titanium-containing bone implants, the bioactive coatings that promote their rapid engraftment are important. The engraftment rate of titanium implants with bone tissue depends significantly on the modification of the implant surface. It is achieved by changing either the relief or the chemical composition of the surface layer, as well as a combination of these two factors. In this work, we studied the creation of composite coatings with a two-level (the micro- and nanolevel) hierarchy of the surface relief, which have bioactive and bactericidal properties, which are promising for bone implantation. Using the developed non-lithographic template electrochemical synthesis, a composite coating on titanium with a controlled surface structure was created based on an island-type TiO2 film, silver and hydroxyapatite (HAp). This TiO2/Ag/HAp composite coating has a developed surface relief at the micro- and nanolevels and has a significant cytological response and the ability to accelerate osteosynthesis, and also has an antibacterial effect. Thus, the developed biomaterial is suitable for production of dental and orthopedic implants with improved biomedical properties.

MAGUS: Multiple sequence Alignment using Graph clUStering.

MOTIVATION: The estimation of large multiple sequence alignments (MSAs) is a basic bioinformatics challenge. Divide-and-conquer is a useful approach that has been shown to improve the scalability and accuracy of MSA estimation in established methods such as SATé and PASTA. In these divide-and-conquer strategies, a sequence dataset is divided into disjoint subsets, alignments are computed on the subsets using base MSA methods (e.g. MAFFT), and then merged together into an alignment on the full dataset. RESULTS: We present MAGUS, Multiple sequence Alignment using Graph clUStering, a new technique for computing large-scale alignments. MAGUS is similar to PASTA in that it uses nearly the same initial steps (starting tree, similar decomposition strategy, and MAFFT to compute subset alignments), but then merges the subset alignments using the Graph Clustering Merger, a new method for combining disjoint alignments that we present in this study. Our study, on a heterogeneous collection of biological and simulated datasets, shows that MAGUS produces improved accuracy and is faster than PASTA on large datasets, and matches it on smaller datasets. AVAILABILITY AND IMPLEMENTATION: MAGUS: https://github.com/vlasmirnov/MAGUS. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Quark and Gluon Form Factors in Four-Loop QCD.

We compute the photon-quark and Higgs-gluon form factors to four-loop order within massless perturbative quantum chromodynamics. Our results constitute ready-to-use building blocks for N^{4}LO cross sections for Drell-Yan processes and gluon-fusion Higgs boson production at the LHC. We present complete analytic expressions for both form factors and show several of the most complicated master integrals.

Phylogeny Estimation Given Sequence Length Heterogeneity.

Phylogeny estimation is a major step in many biological studies, and has many well known challenges. With the dropping cost of sequencing technologies, biologists now have increasingly large datasets available for use in phylogeny estimation. Here we address the challenge of estimating a tree given large datasets with a combination of full-length sequences and fragmentary sequences, which can arise due to a variety of reasons, including sample collection, sequencing technologies, and analytical pipelines. We compare two basic approaches: (1) computing an alignment on the full dataset and then computing a maximum likelihood tree on the alignment, or (2) constructing an alignment and tree on the full length sequences and then using phylogenetic placement to add the remaining sequences (which will generally be fragmentary) into the tree. We explore these two approaches on a range of simulated datasets, each with 1000 sequences and varying in rates of evolution, and two biological datasets. Our study shows some striking performance differences between methods, especially when there is substantial sequence length heterogeneity and high rates of evolution. We find in particular that using UPP to align sequences and RAxML to compute a tree on the alignment provides the best accuracy, substantially outperforming trees computed using phylogenetic placement methods. We also find that FastTree has poor accuracy on alignments containing fragmentary sequences. Overall, our study provides insights into the literature comparing different methods and pipelines for phylogenetic estimation, and suggests directions for future method development. [Phylogeny estimation, sequence length heterogeneity, phylogenetic placement.].

Recursive MAGUS: Scalable and accurate multiple sequence alignment.

Multiple sequence alignment tools struggle to keep pace with rapidly growing sequence data, as few methods can handle large datasets while maintaining alignment accuracy. We recently introduced MAGUS, a new state-of-the-art method for aligning large numbers of sequences. In this paper, we present a comprehensive set of enhancements that allow MAGUS to align vastly larger datasets with greater speed. We compare MAGUS to other leading alignment methods on datasets of up to one million sequences. Our results demonstrate the advantages of MAGUS over other alignment software in both accuracy and speed. MAGUS is freely available in open-source form at https://github.com/vlasmirnov/MAGUS.

Heterocyclization of Bis(2-chloroprop-2-en-1-yl)sulfide in Hydrazine Hydrate-KOH: Synthesis of Thiophene and Pyrrole Derivatives.

The article is devoted to heterocyclization of bis(2-chloroprop-2-en-1-yl)sulfide which proceeds in hydrazine hydrate-alkali medium and leads to formation of thiophene and pyrrole derivatives: previously described 4,5,9,10-tetrahydrocycloocta[1,2-c;5,8-c']dithiophene, as well as unknown hydrazone of 5-methylidene-3-methyldihydrothiophen-2-one and 1-amino-2-(propynylsulfanylpropenylsulfanyl)-3,5-dimethylpyrrole. Tentative mechanisms for the formation of the heterocyclic products are discussed. Obtained hydrazone of 5-methylidene-3-methyldihydrothiophen-2-one was used for the synthesis of a range of azine derivatives and in oxidation process with SeO2. The found reactions open up expedient approaches to the formation of various hardly accessible thiophene and pyrrole compounds from 2,3-dichloropropene and elemental sulfur as starting reagents.

Preparation and Synthetic Applicability of Imidazole-Containing Cyclic Iodonium Salts.

A novel approach to the preparation of imidazole-substituted cyclic iodonium salts has been developed via the oxidative cyclization of 1-phenyl-5-iodoimidazole using a cheap and available Oxone/H2SO4 oxidative system. The structure of the new polycyclic heteroarenes has been confirmed by single-crystal X-ray diffractometry, revealing the characteristic structure features for cyclic iodonium salts. The newly produced imidazole-flanked cyclic iodonium compounds were found to readily engage in a heterocyclization reaction with elemental sulfur, affording benzo[5,1-b]imidazothiazoles in good yields.

Effect of water on the behaviour of lithium and superoxide ions in aprotic solvents.

An aprotic lithium-air battery is a promising candidate for next-generation energy storage systems, but its practical performance is still low. The addition of water to an electrolyte can substantially increase the capacity and round-trip efficiency of batteries. However, fundamental mechanisms of the water impact are still far from being fully understood. To contribute to this issue, we studied by molecular dynamics simulations the effect of water additives on the behaviour of discharge intermediates Li+ and O2- in two frequently used solvents: dimethoxyethane (DME) and dimethyl sulfoxide (DMSO). We have estimated the structures of the solvation shells around Li+ and O2- ions, and the residence times of various electrolyte components inside the solvation shells depending on the concentration of water additives. Furthermore, we have estimated the rate and the equilibrium of the Li+ and O2- association. Our results reveal that water additives in electrolytes shift the equilibrium of the association reaction toward soluble Li+ and O2- ions in both DME and DMSO. These data argue for the view that water promotes the solution discharge mechanism, thus increasing the capacity. Moreover, we show that water accelerates the kinetics of the association reaction due to the decrease of the stability of Li+ and O2- solvation shells. This may explain the reduced discharge overpotential when water is added.

The impact of odontoid screw fixation techniques on screw-related complications and fusion rates: a systematic review and meta-analysis.

PURPOSE: The primary goal of this study was to conduct a systematic review and meta-analysis of articles focused on odontoid screw fixation (OSF) and screw-related complications or non-union rates. METHODS: We conducted a systematic review of the PubMed and Crossref databases between January 1982 and December 2019. Inclusion criteria comprised detailed descriptions of the surgical technique and screw-related complications (screw cut-out, loosening, breakage, malposition) or fusion rates. RESULTS: The initial selection consisted of 683 abstracts. A total of 150 full texts were chosen for detailed study, and 83 articles were included in the analysis. The point estimates for screw-related complications were as follows: 1. screw malposition frequency-4.8%; 2. screw cut-out rate-5.0%; 3. screw loosening/pull-out-3.8%; and 4. screw fracture rate-3.1%. The point estimate for the non-union rate was 9.7%. Statistical analysis of the screw-related complications rate based on surgical technique details was also performed CONCLUSIONS: Double-screw OSF performance in elder patients resulted in a higher risk of post-operative screw cut-out. In other cases, the development of screw-related complications did not depend on the method of intraoperative head fixation, selection of the implant entry point for OSF, type of the used screws, or cannulated instruments application. The outcomes of single-screw fixation through the anterior lip of the C2 vertebra were comparable to other techniques of OSF. Further, statistically reliable studies should be carried out to identify the optimal technique of OSF.

Unblended disjoint tree merging using GTM improves species tree estimation.

BACKGROUND: Phylogeny estimation is an important part of much biological research, but large-scale tree estimation is infeasible using standard methods due to computational issues. Recently, an approach to large-scale phylogeny has been proposed that divides a set of species into disjoint subsets, computes trees on the subsets, and then merges the trees together using a computed matrix of pairwise distances between the species. The novel component of these approaches is the last step: Disjoint Tree Merger (DTM) methods. RESULTS: We present GTM (Guide Tree Merger), a polynomial time DTM method that adds edges to connect the subset trees, so as to provably minimize the topological distance to a computed guide tree. Thus, GTM performs unblended mergers, unlike the previous DTM methods. Yet, despite the potential limitation, our study shows that GTM has excellent accuracy, generally matching or improving on two previous DTMs, and is much faster than both. CONCLUSIONS: The proposed GTM approach to the DTM problem is a useful new tool for large-scale phylogenomic analysis, and shows the surprising potential for unblended DTM methods.

The Effect of Growth Parameters on Electrophysical and Memristive Properties of Vanadium Oxide Thin Films.

We have experimentally studied the influence of pulsed laser deposition parameters on the morphological and electrophysical parameters of vanadium oxide films. It is shown that an increase in the number of laser pulses from 10,000 to 60,000 and an oxygen pressure from 3 × 10-4 Torr to 3 × 10-2 Torr makes it possible to form vanadium oxide films with a thickness from 22.3 ± 4.4 nm to 131.7 ± 14.4 nm, a surface roughness from 7.8 ± 1.1 nm to 37.1 ± 11.2 nm, electron concentration from (0.32 ± 0.07) × 1017 cm-3 to (42.64 ± 4.46) × 1017 cm-3, electron mobility from 0.25 ± 0.03 cm2/(V·s) to 7.12 ± 1.32 cm2/(V·s), and resistivity from 6.32 ± 2.21 Ω·cm to 723.74 ± 89.21 Ω·cm. The regimes at which vanadium oxide films with a thickness of 22.3 ± 4.4 nm, a roughness of 7.8 ± 1.1 nm, and a resistivity of 6.32 ± 2.21 Ω·cm are obtained for their potential use in the fabrication of ReRAM neuromorphic systems. It is shown that a 22.3 ± 4.4 nm thick vanadium oxide film has the bipolar effect of resistive switching. The resistance in the high state was (89.42 ± 32.37) × 106 Ω, the resistance in the low state was equal to (6.34 ± 2.34) × 103 Ω, and the ratio RHRS/RLRS was about 14,104. The results can be used in the manufacture of a new generation of micro- and nanoelectronics elements to create ReRAM of neuromorphic systems based on vanadium oxide thin films.

Trapping of Difluorocarbene by Frustrated Lewis Pairs.

Frustrated Lewis pairs consisting of diphenylphosphino and boryl groups located at the ortho-position can trap difluorocarbene affording stable zwitterionic adducts. The reaction can be reversed to release difluorocarbene at elevated temperatures.

Effect of Cation Size on Solvation and Association with Superoxide Anion in Aprotic Solvents.

Influence of cation size on solvation strength, diffusion, and kinetics of the association reaction with anions O2- in aprotic solvents, such as acetonitrile and dimethyl sulfoxide, has been investigated by means of molecular dynamics simulations. The work is motivated by the need to understand the molecular nature of the solvent-induced changes in capacity of Li-air batteries. We have shown that the dependence of the solvation shell stability on the cation size has a maximum at a particular ion radius that corresponds to a solvent coordination number of 4. The shell stability maximum coincides with the diffusion coefficient minimum. The variation of the cation shell stability has a crucial impact on the kinetics of the cation-O2- association. We have demonstrated that profound inhibition of the association reaction for Li+ in dimethyl sulfoxide is a result of the lock-and-key effect that cannot be described in the framework of Hard Soft Acid Base theory.

Potential intraoperative factors of screw-related complications following posterior transarticular C1-C2 fixation: a systematic review and meta-analysis.

PURPOSE: This study aimed to evaluate the impact of several factors, including patients' intraoperative position, intraoperative visualization technique, fixation method, and type of screws and their parameters, on the frequency of intraoperative screw-associated complications in posterior transarticular C1-C2 fixation. METHODS: A systematic review of the PubMed database between January 1986 and March 2018 was performed. The key inclusion criteria comprised detailed descriptions of the surgical technique and post-operative screw-associated complications. RESULTS: The initial search resulted in 1041 abstracts, and a total of 54 abstracts were included in the present study. The overall number of operated patients was 2306. In this group, 4439 screws were inserted. The rate of screw-associated complications during the different time periods was estimated upon meta-analysis. Statistical analysis of the screw malposition rate, vertebral artery injury rate, screw breakage rate based on patients' intraoperative position, intraoperative visualization technique, fixation method, and type of implants and their parameters was also performed. CONCLUSIONS: The factors that help reduce the rate of screw-associated complications include the intraoperative application of biplanar fluoroscopy or neuronavigation system, the use of 4 mm or thicker lag screws, and screw insertion through contraincisions using cannulated ported instruments. On the other hand, the potential risk factors of screw-associated complications include inadequate intraoperative head fixation using skeletal traction, uniplanar fluoroscopy-guided screw insertion, screw insertion using the posterior midline approach, and the use of 3.5 mm or thinner full-threaded screws. These slides can be retrieved under Electronic Supplementary Material.

Effect of Solvents on the Behavior of Lithium and Superoxide Ions in Lithium-Oxygen Battery Electrolytes.

The molecular life of intermediates, namely, O2- and Li+ , produced during the discharge of aprotic Li-O2 batteries was investigated by molecular dynamics simulation. This work is of potential interest in the development of new electrolytes for Li-air batteries. We present the results on the structure and stability of the Li+ and O2- solvation shells and the thermodynamics and kinetics of the ion-association reaction in solvents such as dimethyl sulfoxide (DMSO), dimethoxyethane (DME), and acetonitrile (ACN). The residence time of solvent molecules in the Li+ solvation shell increases with the solvent donor number and is 100 times larger in DMSO than in ACN. In DMSO and DME, the Li+ ion diffuses with its solvation shell as a whole. On the contrary, in ACN it diffuses as a "bare" ion because of weak solvation. The rate constant for the association of the lithium ion with the superoxide anion in DMSO is two orders of magnitude slower than that in ACN due to fact that the free-energy barrier is 2.5 times larger in DMSO than in ACN. In addition, we show that despite the strong dependence of the Li+ shell stability on donor number, the rate of association does not necessarily correlate with this solvent property.

Anterior transarticular C1-C2 fixation with contralateral screw insertion: a report of two cases and technical note.

PURPOSE: Anterior transarticular fixation of the C1-C2 vertebrae is a well-known technique that involves screw insertion through the body of the C2 vertebra into the lateral masses of the atlas through an anterior transcervical approach. Meanwhile, contralateral screw insertion has been previously described only in anatomical studies. METHODS: We describe two case reports of the clinical application of this new technique. RESULTS: In Case 1, the patient was diagnosed with an unstable C1 fracture. The clinical features of the case did not allow for any type of posterior atlantoaxial fusion, Halo immobilization, or routine anterior fixation using the Reindl and Koller techniques. The possible manner of screw insertion into the anterior third of the right lateral mass was via a contralateral trajectory, which was performed in this case. Case 2 involved a patient with neglected posteriorly dislocated dens fracture who could not lie in the prone position due to concomitant cardiac pathology. Reduction of atlantoaxial dislocation was insufficient, even after scar tissue resection at the fracture, while transdental fusion was not possible. Considering the success of the previous case, atlantoaxial fixation was performed through the small approach, using the Reindl technique and contralateral screw insertion. CONCLUSIONS: These two cases demonstrate the potential of anterior transarticular fixation of C1-C2 vertebrae in cases where posterior atlantoaxial fusion is not achievable. This type of fixation can be performed through a single approach if one screw is inserted using the Reindl technique and another is inserted via a contralateral trajectory.

Synthesis of 3-Fluoroindoles via Photoredox Catalysis.

A method for the synthesis of 3-fluoroindoles from N-arylamines substituted with the CF2I group is described. The reaction is mediated by a ruthenium photocatalyst in the presence of a substoichiometric amount of triphenylphosphine upon irradiation with blue light. The starting N-arylamines are readily obtained by nucleophilic iododifluoromethylation of iminium ions.

Band engineering for efficient catalyst-substrate coupling for photoelectrochemical water splitting.

To achieve an overall efficient solar water splitting device, not only the efficiencies of photo-converter and catalyst are decisive, but also their appropriate coupling must be considered. In this report we explore the origin of a voltage loss occurring at the interface between a thin film amorphous silicon tandem cell and the TiO2 corrosion protection layer by means of XPS. We find that the overall device can be disassembled into its primary constituents and that they can be analyzed separately, giving insight into the device structure as a whole. Thus, a series of model experiments were conducted, each representing a part of the complete device. We finally arrive at the conclusion, that the formation of a SiO2 interfacial layer between the TiO2 protection layer and the silicon cell gives rise to the voltage loss observed for the whole device.

Angular dependence of light trapping in nanophotonic thin-film solar cells.

The angular dependence of light-trapping in nanophotonic thin-film solar cells is inherent due to the wavelength-scale dimensions of the periodic nanopatterns. In this paper, we experimentally investigate the dependence of light coupling to waveguide modes for light trapping in a-Si:H solar cells deposited on nanopatterned back contacts. First, we accurately determine the spectral positions of individual waveguide modes in thin-film solar cells in external quantum efficiency and absorptance. Second, we demonstrate the strong angular dependence of this spectral position for our solar cells. Third, a moderate level of disorder is introduced to the initially periodic nanopattern of the back contacts. As a result, the angular dependence is reduced. Last, we experimentally compare this dependence on the angle of incidence for randomly textured, 2D periodically nanopatterned and 2D disordered back contacts in external quantum efficiency and short-circuit current density.