Semiclassical approach to discrete symmetries in quantum chaos

We use semiclassical methods to evaluate the spectral two-point correlation function of quantum chaotic systems with discrete geometrical symmetries. The energy spectra of these systems can be divided into subspectra that are associated to irreducible representations of the corresponding symmetry group. We show that for (spinless) time reversal invariant systems the statistics inside these subspectra depend on the type of irreducible representation. For real representations the spectral statistics agree with those of the Gaussian Orthogonal Ensemble (GOE) of Random Matrix Theory (RMT), whereas complex representations correspond to the Gaussian Unitary Ensemble (GUE). For systems without time reversal invariance all subspectra show GUE statistics. There are no correlations between non-degenerate subspectra. Our techniques generalize recent developments in the semiclassical approach to quantum chaos allowing one to obtain full agreement with the two-point correlation function predicted by RMT, including oscillatory contributions.Comment: 26 pages, 8 Figure

Chaotic maps and flows: Exact Riemann-Siegel lookalike for spectral fluctuations

To treat the spectral statistics of quantum maps and flows that are fully chaotic classically, we use the rigorous Riemann-Siegel lookalike available for the spectral determinant of unitary time evolution operators $F$. Concentrating on dynamics without time reversal invariance we get the exact two-point correlator of the spectral density for finite dimension $N$ of the matrix representative of $F$, as phenomenologically given by random matrix theory. In the limit $N\to\infty$ the correlator of the Gaussian unitary ensemble is recovered. Previously conjectured cancellations of contributions of pseudo-orbits with periods beyond half the Heisenberg time are shown to be implied by the Riemann-Siegel lookalike

Theoretical Insights into Vinyl Derivatives Adsorption on a Cu(100) Surface

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06142Here, we present a thorough theoretical study of the adsorption of acrolein (ACO), acrylonitrile (ACN), and acrylamide (ACA) on Cu(100) surface. For this purpose, we have used the density functional theory, imposing periodic boundary conditions to have a correct description of the electronic band structure of the metal and including dispersion forces through two different schemes: the D2 method of Grimme and the vdW-DF. We have found several adsorption geometries. In all of them, the vinyl group together with the amide (in ACA), ciano (in ACN), and carbonyl (in ACO) groups, is highly involved. The highest adsorption energy is found for acrylamide, followed by acrolein and the lowest for acrylonitrile (depending on the level of theory employed ∼1.2, 1.0, and 0.9 eV, respectively). We show that a strong coupling between the π electronic system (both occupied and virtual orbitals) and the electronic levels of the metal is mainly responsible of the chemisorption. As a consequence, electronic density is transferred from the surface to the molecule, whose carbon atoms acquire a partial sp3 hybridization. Lone-pair orbitals of the cyano, amide, and carbonyl groups also play a role in the interaction. The simulations and following analysis allow to disentangle the nature of the interaction, which can be explained on the basis of a simple chemical picture: donation from the occupied lone pair and π orbitals of the molecule to the surface and backdonation from the surface to the π∗ orbital of the molecule (π-backbonding)This work was partially supported by the project CTQ2016-76061-P of the Spanish Ministerio de Economı́a y Competitividad (MINECO). F.A.G. acknowledges the FPI grant associated with the project CTQ2013-43698-P (MINECO). Financial support from the MINECO through the “Marı́a de Maeztu” Program for Units of Excellence in R&D (MDM-2014-0377) is also acknowledge

1994 turfgrass research report

Moss control on bentgrass greens evaluation / Jill Taylor -- Preemergent spotted spurge broadleaf weed control evaluation / William Pound and Renee Stewart -- Finale/Roundup herbicide demonstration evaluation / William Pound and Renee Stewart -- Turflon solvent evaluation / William Pound and Renee Stewart -- General turfgrass broadleaf weed control evaluation / William Pound and Renee Stewart -- Postemergence herbicide efficacy on crabgrass / John Street and Renee Stewart -- Preemergence herbicide efficacy on crabgrass / John Street, Jill Taylor and Renee Stewart -- Leaf spot control study / Joe Rimelspach, Karl Danneberger and Jill Taylor -- Dollar spot control study / Karl Danneberger, Joe Rimelspach and Jill Taylor -- Brown patch control study / Karl Danneberger, Joe Rimelspach and Jill Taylor -- Anthracnose control study / Karl Danneberger, Joe Rimelspach and Jill Taylor -- Summer patch control study / Joe Rimelspach, Karl Danneberger and Jill Taylor -- Yellow tuft control study / Karl Danneberger, Joe Rimelspach and Jill Taylor -- Red thread control study, Columbus / Joe Rimelspach, Karl Danneberger and Jill Taylor -- Red thread control study, Delaware / Joe Rimelspach, Bobby Joyner, Joe Green and Jerry Sullivan -- Susceptibility of bentgrass cultivars to Fore+ Aliette combinations / Karl Danneberger and Jill Taylor -- Suppression of turf diseases with biocontrol agent fortified compost-amended topdressings / Marcella Grebus, Carol Musselman, Joe Rimelspach and Harry Hoitink -- Evaluation of fungicides for resistance to dollar spot (Sclerotinia homoecmpa) on creeping bentgrass / Joe Rimelspach, Jill Taylor and Karl Danneberger -- Application of an insect growth regulator and insecticide on baits for control of ant mounds in turfgrass / David Shetlar, Harry Niemczyk and Kevin Power -- Application of insecticides for control of black turfgrass ataenius larvae in turfgrass / David Shetlar, Harry Niemczyk and Kevin Power -- Evaluation of biorationals and biologicals for control of black cutworm (Agrotis ipsilon Hufnagel) and sod webworm (Pyralidae, Crambinae) larvae in bentgrass, 1994 / David Shetlar, Harry Niemczyk and Kevin Power -- Evaluation of pyrethroids and other insecticides for control of black cutworm (Agrotis ipsilon Hufnagel) and sod webworm (Pyralidae, Crambinae) larvae in bentgrass, 1994 / David Shetlar, Harry Niemczyk and Kevin Power -- Surface and subsurface applied insecticides for control of white grubs in turfgrass / David Shetlar, Harry Niemczyk and Kevin Power -- Influence of application time on the efficacy of insect growth regulators for control of white grubs in turfgrass / David Shetlar, Harry Niemczyk and Kevin Power -- Subsurface placement of controlled release chlorpyrifos granules for extended control of Japanese beetle larvae in turfgrass: third report / Harry Niemczyk and David Shetlar -- Evaluation of Turplex 3 % EC for control of black cutworm larvae on the greens of Shadow Creek Golf Course, N. Las Vegas, Nevada / Harry Niemczyk -- Nitrogen Source and Rate effect on Kentucky bluegrass / John Street and Renee Stewart -- Polymer-coated nitrogen source effect on Kentucky bluegrass / John Street and Renee Stewart -- Evaluation of turfgrass species and cultivars for shade / Jill Taylor -- Regional low input sustainable turf study / Jill Taylor -- 1990 NTEP perennial ryegrass test / Jill Taylor -- 1994 NTEP perennial ryegrass test / Jill Taylor -- 1993 NTEP bentgrass test (fairway/tee) / Jill Taylor -- 1993 NTEP fineleaf fescue test / Jill Taylor -- Bermudagrass management study / John Street and Jill Taylor -- Duration of rolling as measured by ball roll / Karl Danneberger, Jill Taylor and Jobin Morrow -- Golf ball roll as influenced by soft spike and traditional metal spike golf shoes / Karl Danneberger and Jobin Morrow -- Primo/Banner interaction study / Bill Pound, Renee Stewart and Joe Rimelspach -- Primo growth regulator evaluation on creeping bentgrass / William Pound and Renee Stewart -- Restriction of arbitrary amplification fragments of Poa annua L. / Patty Sweeney and Karl Danneberge

Molecular crowding defines a common origin for the Warburg effect in proliferating cells and the lactate threshold in muscle physiology

Aerobic glycolysis is a seemingly wasteful mode of ATP production that is seen both in rapidly proliferating mammalian cells and highly active contracting muscles, but whether there is a common origin for its presence in these widely different systems is unknown. To study this issue, here we develop a model of human central metabolism that incorporates a solvent capacity constraint of metabolic enzymes and mitochondria, accounting for their occupied volume densities, while assuming glucose and/or fatty acid utilization. The model demonstrates that activation of aerobic glycolysis is favored above a threshold metabolic rate in both rapidly proliferating cells and heavily contracting muscles, because it provides higher ATP yield per volume density than mitochondrial oxidative phosphorylation. In the case of muscle physiology, the model also predicts that before the lactate switch, fatty acid oxidation increases, reaches a maximum, and then decreases to zero with concomitant increase in glucose utilization, in agreement with the empirical evidence. These results are further corroborated by a larger scale model, including biosynthesis of major cell biomass components. The larger scale model also predicts that in proliferating cells the lactate switch is accompanied by activation of glutaminolysis, another distinctive feature of the Warburg effect. In conclusion, intracellular molecular crowding is a fundamental constraint for cell metabolism in both rapidly proliferating- and non-proliferating cells with high metabolic demand. Addition of this constraint to metabolic flux balance models can explain several observations of mammalian cell metabolism under steady state conditions

Auditory-inspired morphological processing of speech spectrograms: applications in automatic speech recognition and speech enhancement

New auditory-inspired speech processing methods are presented in this paper, combining spectral subtraction and two-dimensional non-linear filtering techniques originally conceived for image processing purposes. In particular, mathematical morphology operations, like erosion and dilation, are applied to noisy speech spectrograms using specifically designed structuring elements inspired in the masking properties of the human auditory system. This is effectively complemented with a pre-processing stage including the conventional spectral subtraction procedure and auditory filterbanks. These methods were tested in both speech enhancement and automatic speech recognition tasks. For the first, time-frequency anisotropic structuring elements over grey-scale spectrograms were found to provide a better perceptual quality than isotropic ones, revealing themselves as more appropriate—under a number of perceptual quality estimation measures and several signal-to-noise ratios on the Aurora database—for retaining the structure of speech while removing background noise. For the second, the combination of Spectral Subtraction and auditory-inspired Morphological Filtering was found to improve recognition rates in a noise-contaminated version of the Isolet database.This work has been partially supported by the Spanish Ministry of Science and Innovation CICYT Project No. TEC2008-06382/TEC.Publicad

Metabolic Factors Limiting Performance in Marathon Runners

Each year in the past three decades has seen hundreds of thousands of runners register to run a major marathon. Of those who attempt to race over the marathon distance of 26 miles and 385 yards (42.195 kilometers), more than two-fifths experience severe and performance-limiting depletion of physiologic carbohydrate reserves (a phenomenon known as ‘hitting the wall’), and thousands drop out before reaching the finish lines (approximately 1–2% of those who start). Analyses of endurance physiology have often either used coarse approximations to suggest that human glycogen reserves are insufficient to fuel a marathon (making ‘hitting the wall’ seem inevitable), or implied that maximal glycogen loading is required in order to complete a marathon without ‘hitting the wall.’ The present computational study demonstrates that the energetic constraints on endurance runners are more subtle, and depend on several physiologic variables including the muscle mass distribution, liver and muscle glycogen densities, and running speed (exercise intensity as a fraction of aerobic capacity) of individual runners, in personalized but nevertheless quantifiable and predictable ways. The analytic approach presented here is used to estimate the distance at which runners will exhaust their glycogen stores as a function of running intensity. In so doing it also provides a basis for guidelines ensuring the safety and optimizing the performance of endurance runners, both by setting personally appropriate paces and by prescribing midrace fueling requirements for avoiding ‘the wall.’ The present analysis also sheds physiologically principled light on important standards in marathon running that until now have remained empirically defined: The qualifying times for the Boston Marathon

Assessing serious spinal pathology using Bayesian Network decision support: development and validation of a prototype tool (Preprint)

Background Identifying and managing serious spinal pathology (SSP) such as cauda equina syndrome or spinal infection in patients presenting with low back pain is challenging. Traditional red flag questioning is increasingly criticized, and previous studies show that many clinicians lack confidence in managing patients presenting with red flags. Improving decision-making and reducing the variability of care for these patients is a key priority for clinicians and researchers. Objective We aimed to improve SSP identification by constructing and validating a decision support tool using a Bayesian network (BN), which is an artificial intelligence technique that combines current evidence and expert knowledge. Methods A modified RAND appropriateness procedure was undertaken with 16 experts over 3 rounds, designed to elicit the variables, structure, and conditional probabilities necessary to build a causal BN. The BN predicts the likelihood of a patient with a particular presentation having an SSP. The second part of this study used an established framework to direct a 4-part validation that included comparison of the BN with consensus statements, practice guidelines, and recent research. Clinical cases were entered into the model and the results were compared with clinical judgment from spinal experts who were not involved in the elicitation. Receiver operating characteristic curves were plotted and area under the curve were calculated for accuracy statistics. Results The RAND appropriateness procedure elicited a model including 38 variables in 3 domains: risk factors (10 variables), signs and symptoms (17 variables), and judgment factors (11 variables). Clear consensus was found in the risk factors and signs and symptoms for SSP conditions. The 4-part BN validation demonstrated good performance overall and identified areas for further development. Comparison with available clinical literature showed good overall agreement but suggested certain improvements required to, for example, 2 of the 11 judgment factors. Case analysis showed that cauda equina syndrome, space-occupying lesion/cancer, and inflammatory condition identification performed well across the validation domains. Fracture identification performed less well, but the reasons for the erroneous results are well understood. A review of the content by independent spinal experts backed up the issues with the fracture node, but the BN was otherwise deemed acceptable. Conclusions The RAND appropriateness procedure and validation framework were successfully implemented to develop the BN for SSP. In comparison with other expert-elicited BN studies, this work goes a step further in validating the output before attempting implementation. Using a framework for model validation, the BN showed encouraging validity and has provided avenues for further developing the outputs that demonstrated poor accuracy. This study provides the vital first step of improving our ability to predict outcomes in low back pain by first considering the problem of SSP. International Registered Report Identifier (IRRID) RR2-10.2196/2180

Prognostic model to predict postoperative acute kidney injury in patients undergoing major gastrointestinal surgery based on a national prospective observational cohort study.

Background: Acute illness, existing co-morbidities and surgical stress response can all contribute to postoperative acute kidney injury (AKI) in patients undergoing major gastrointestinal surgery. The aim of this study was prospectively to develop a pragmatic prognostic model to stratify patients according to risk of developing AKI after major gastrointestinal surgery. Methods: This prospective multicentre cohort study included consecutive adults undergoing elective or emergency gastrointestinal resection, liver resection or stoma reversal in 2-week blocks over a continuous 3-month period. The primary outcome was the rate of AKI within 7 days of surgery. Bootstrap stability was used to select clinically plausible risk factors into the model. Internal model validation was carried out by bootstrap validation. Results: A total of 4544 patients were included across 173 centres in the UK and Ireland. The overall rate of AKI was 14·2 per cent (646 of 4544) and the 30-day mortality rate was 1·8 per cent (84 of 4544). Stage 1 AKI was significantly associated with 30-day mortality (unadjusted odds ratio 7·61, 95 per cent c.i. 4·49 to 12·90; P < 0·001), with increasing odds of death with each AKI stage. Six variables were selected for inclusion in the prognostic model: age, sex, ASA grade, preoperative estimated glomerular filtration rate, planned open surgery and preoperative use of either an angiotensin-converting enzyme inhibitor or an angiotensin receptor blocker. Internal validation demonstrated good model discrimination (c-statistic 0·65). Discussion: Following major gastrointestinal surgery, AKI occurred in one in seven patients. This preoperative prognostic model identified patients at high risk of postoperative AKI. Validation in an independent data set is required to ensure generalizability