Pulmonary function in patients with ANCA-associated vasculitis.

Background And Aim: Although pulmonary manifestations occur frequently in ANCA-associated vasculitis (AAV), empirical evidence of their impact on pulmonary function is scarce. This study analyzed pulmonary function test (PFT) data from a large cohort of patients with AVV. Results were correlated with findings from diagnostic imaging and disease activity.

Superior migration of the humeral head does not significantly affect outcomes at an average of 11 years after total shoulder arthroplasty.

Background: Superior migration of the humeral head has been linked with rotator cuff dysfunction and glenoid loosening after total shoulder arthroplasty (TSA). We aimed to determine if superior migration was associated with poor shoulder function following anatomic TSA at long-term follow-up.

Methods: In this retrospective cohort study, we reviewed patients undergoing TSA by a single surgeon at an urban, academic institution.

Preoperative Pain Catastrophizing and Neuropathic Pain Do Not Predict Length of Stay and Early Post-Operative Complications following Total Joint Arthroplasty.

Background: Both pain catastrophizing and neuropathic pain have been suggested as prospective risk factors for poor postoperative pain outcomes in total joint arthroplasty (TJA).

Objective: We hypothesized that pain catastrophizers, as well as patients with pain characterized as neuropathic, would exhibit higher pain scores, higher early complication rates and longer lengths of stay following primary TJA.

Methods: A prospective, observational study in a single academic institution included 100 patients with end-stage hip or knee osteoarthritis scheduled for TJA.

Two Parallel Headless Compression Screws for Scaphoid Fractures: Radiographic Analysis and Preliminary Outcome.

Background: Despite surgical fixation, the scaphoid nonunion rate remains at 3% to 5%. Recent biomechanical studies have demonstrated increased stability with 2-screw constructs. The objective of our study is to determine the preliminary union rate and anatomic feasibility of 2-screw surgical fixation for scaphoid fractures.

A process-based approach to understanding and managing triggered seismicity.

There is growing concern about seismicity triggered by human activities, whereby small increases in stress bring tectonically loaded faults to failure. Examples of such activities include mining, impoundment of water, stimulation of geothermal fields, extraction of hydrocarbons and water, and the injection of water, CO and methane into subsurface reservoirs. In the absence of sufficient information to understand and control the processes that trigger earthquakes, authorities have set up empirical regulatory monitoring-based frameworks with varying degrees of success.

Accessing Targeted Therapies: A Potential Roadblock to Implementing Precision Oncology?

Purpose: Advances in genomic techniques have led to increased use of next-generation sequencing (NGS). We evaluated the extent to which these tests guide treatment decisions.

Methods: We developed and distributed a survey assessing NGS use and outcomes to a survey pool of ASCO members.

Anterior hip dislocation complicated by thrombus in the common femoral vein: A case report.

Case: A 90-year-old male sustained a low energy anterior hip dislocation without fracture after a ground-level fall. Magnetic resonance imaging (MRI) detected femoral vessel compression and thrombosis. The patient underwent placement of an inferior vena cava (IVC) filter prior to successful closed reduction in the operating room.

Surgical Approach and Internal Fixation Techniques for Intra-Articular Distal Humerus Fracture With Coronal Shear Capitellar Fracture.

Intra-articular distal humerus fractures with an associated coronal shear capitellar fragment present a challenge for stable internal fixation. Adequate visualization and fixation of the capitellar shear fragment are difficult to achieve with conventional exposures, including the olecranon osteotomy. The capitellar fragment often translates anterior and proximally and is challenging to visualize with intact soft tissue attachments from a posterior approach.

Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization.

We employ nondeterministic global cluster structure optimization, based on the evolutionary algorithms paradigm, to model the self-assembly of complex molecules on a surface. As a real-life application example directly related to many recent experiments, we use this approach for the assembly of triazatriangulene "platform" molecules on the Au(111) surface. Without additional restrictions like spatial discretizations, coarse-graining or precalculated adsorption poses, and despite the proof-of-principle character of this study, we achieve satisfactory qualitative agreement with several experimental observations and can provide answers to questions that experiments on these species had left open so far.

A physics-based earthquake simulator replicates seismic hazard statistics across California.

Seismic hazard models are important for society, feeding into building codes and hazard mitigation efforts. These models, however, rest on many uncertain assumptions and are difficult to test observationally because of the long recurrence times of large earthquakes. Physics-based earthquake simulators offer a potentially helpful tool, but they face a vast range of fundamental scientific uncertainties.

Cluster structures influenced by interaction with a surface.

Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking.

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids.

The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process.

Postoperative Complications Predict 30-Day Readmission in Geriatric General Surgery Patients.

The Affordable Care Act has placed unplanned patient readmissions under more scrutiny than ever. Geriatric patients, in particular, suffer a disproportionate amount of complications from any kind of hospitalization, including readmissions. This study seeks to identify risk factors in this population that predispose them to an unplanned readmission within 30 days after index surgery.

Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding.

Embedding theories offer an elegant solution to overcome intrinsic algorithmic scaling and accuracy limitations of simulation methods. These theories also promise to achieve the accuracy of high-level electronic structure techniques at near the computational cost of much less accurate levels of theory by exploiting positive traits of multiple methods. Of crucial importance to fulfilling this promise is the ability to combine diverse theories in an embedding simulation.

Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests.

Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc.

Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability.

We present an efficient massively parallel implementation of genetic algorithms for chemical and materials science problems, solely based on Java virtual machine (JVM) technologies and standard networking protocols. The lack of complicated dependencies allows for a highly portable solution exploiting strongly heterogeneous components within a single computational context. At runtime, our implementation is almost completely immune to hardware failure, and additional computational resources can be added or subtracted dynamically, if needed.

Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ).

Reducing operating temperatures is a key step in making solid oxide fuel cell (SOFC) technology viable. A promising strategy for accomplishing this goal is employing mixed ion-electron conducting (MIEC) cathodes. La1-xSrxCo1-yFeyO3-δ (LSCF) is the most widely employed MIEC cathode material; however, rational optimization of the composition of LSCF requires fundamental insight linking its electronic structure to its defect chemistry.

Observable-targeting global cluster structure optimization.

Traditionally, global cluster structure optimization is done by minimizing energy. As an alternative, we propose minimizing the difference between actual experimental observables and their simulated counterparts. To validate and explain this approach, test cases for small clusters are shown.

Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory.

We previously developed a fast, local, reduced scaling Cholesky-decomposed multireference averaged-coupled pair functional (CD-LMRACPF2) method, which takes advantage of the locality of dynamic correlation and numerical approximations such as Cholesky decomposition and integral screening. Motivated by the desire to study large biodiesel methyl ester molecules, here we validate CD-LMRACPF2 for the computation of bond dissociation energies (BDEs) in a suite of oxygenated molecules, and show that the low-cost method is very accurate compared to the conventional variant. We then demonstrate the power of CD-LMRACPF2 for fast and accurate computation of energies of molecules containing up to 13 second-row atoms within a polarized triple-ζ (cc-pVTZ) basis set.

Short-term complications in hip fracture surgery using spinal versus general anaesthesia.

Background: Spinal anaesthesia when compared to general anaesthesia has been shown to decrease postoperative morbidity in orthopaedic surgery. The aim of the present study was to assess the differences in thirty-day morbidity and mortality for patients undergoing hip fracture surgery with spinal versus general anaesthesia.

Methods: The American College of Surgeons National Surgical Quality and Improvement Program (NSQIP) database was used to identify patients who underwent hip fracture surgery with general or spinal anaesthesia between 2010 and 2012 using CPT codes 27245 and 27244.

Short term outcomes of revision total knee arthroplasty.

Few studies have assessed postoperative complications in revision total knee arthroplasty (rTKA). The aim of this study was to assess which preoperative factors are associated with postoperative complications in rTKA. Using the National Surgical Quality Improvement (NSQIP) database, we identified patients undergoing rTKA from 2010 to 2012.

A graph-based short-cut to low-energy structures.

A new graph-based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)n, n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves.