8,796 results match your criteria Pes Anserinus Bursitis


Doping in sport - attitude and professional experience among physicians in Poland.

Folia Med Cracov 2018 ;58(3):35-47

Department of Food Chemistry and Nutrition, Faculty of Pharmacy Jagiellonian University Medical College, Kraków; Henryk Niewodniczański Institute of Nuclear Physics, Polish Academy of Science, Kraków, Poland.

Introduction: The history of using performance-enhancing substances (PES) is long and it goes back to ancient times. At present, PES are employed at all levels of sport competition, starting from Olympic level contestants to individuals recreationally involved in various sports disciplines.

Purpose: e objective of the study was examining the views on doping in sports in a group of physicians, together with evaluating the frequency of their contacts with this phenomenon, in their professional activities. Read More

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January 2018

Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation.

J Chem Theory Comput 2018 Dec 6. Epub 2018 Dec 6.

We have recently demonstrated how potential energy surface (PES) interpolation methods such as kernel ridge regression (KRR), can be combined with accurate wavefunction time-propagation methods, specifically the multi-configuration time-dependent Hartree (MCTDH) method, to generate a new "on-the-fly" MCTDH scheme (DD-MCTDH) which does not require the pre-fitting of the PES which is normally required by MCTDH. Specifically, we have shown how our DD-MCTDH strategy can be used to model non-adiabatic dynamics in a 4-mode/2-state model of pyrazine, with ab initio electronic structure calculations performed directly during propagation, requiring around 100 hours of computer wall-time. In this Article, we show how the efficiency and accuracy of DD-MCTDH can be dramatically improved further still by: (i) using systematic tensor decompositions of the KRR PES, and (ii) using a novel scheme for diabatisation within the framework of configuration interaction (CI) methods which only requires local adiabatic electronic states, rather than non-adiabatic coupling matrix elements. Read More

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December 2018

Promising Long-Term Outcomes After Pelvic Exenteration.

Ann Surg Oncol 2018 Dec 5. Epub 2018 Dec 5.

Chirurgische Klinik I, Lukaskrankenhaus Neuss, Neuss, Germany.

Background: Pelvic exenteration (PE) is a complex and challenging surgical procedure. The reported results of this procedure for primary and recurrent disease are limited and conflicting.

Methods: This study analyzed patient outcomes after all PEs performed in the authors' department between October 2001 and December 2016. Read More

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December 2018

Theoretical Study on the Dynamics and Kinetics of the Reaction of CHOH with OH.

J Phys Chem A 2018 Dec 3. Epub 2018 Dec 3.

Stochastic one-dimensional chemical master equation (CME) simulation method was used to investigate the dynamics of the reaction of CH2OH with OH. A multiwell multichannel potential energy surface was constructed at the CCSD(T)/Aug-cc-pVTZ//CBS-QB3 and QCISD(T)/Aug-cc-pVTZ//CBS-QB3 levels of theory. The constructed PES consisted of three chemically activated intermediates and two van der Waals complexes. Read More

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December 2018

Soft tissue augmentation at immediate implants using a novel xenogeneic collagen matrix in conjunction with immediate provisional restorations: A prospective case series.

Clin Implant Dent Relat Res 2018 Dec 3. Epub 2018 Dec 3.

Section of Graduate Periodontology, University Complutense, Madrid, Spain.

Background: Collagen matrices used around immediate implants may reduce morbidity although there is limited evidence on their performance.

Purpose: To evaluate soft and hard tissue changes when combining immediate implants, hard and soft tissue grafting, and an immediate provisional restoration.

Material And Methods: In 12 patients, immediate implants were placed in the anterior maxillary and first premolar area together with a xenogeneic bone substitute. Read More

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December 2018

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models.

J Chem Theory Comput 2018 Dec 3. Epub 2018 Dec 3.

Manchester Institute of Biotechnology , The University of Manchester , Manchester M1 7DN , U.K.

A new type of model, FFLUX, to describe the interaction between atoms has been developed as an alternative to traditional force fields. FFLUX models are constructed by applying the kriging machine learning method to the topological energy partitioning method, interacting quantum atoms (IQA). The effect of varying parameters in the construction of the FFLUX models is analyzed, with the most dominant effects found to be the structure of the molecule and the number of conformations used to build the model. Read More

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December 2018

Pleural Effusions in Diffuse Large B-Cell Lymphoma: Clinical and Prognostic Significance.

Lung 2018 Nov 30. Epub 2018 Nov 30.

Pleural Medicine Unit, Department of Internal Medicine, Arnau de Vilanova University Hospital, IRBLleida, Lleida, Spain.

Purpose: Pleural effusion (PEs) may complicate diffuse large B-cell lymphomas (DLBCL). However, their real prevalence and prognostic significance have seldom been approached systematically.

Methods: Retrospective single-center evaluation of consecutive patients with DLBCL was conducted. Read More

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November 2018

Fungal Planet description sheets: 716-784.

Persoonia 2018 Dec 13;40:240-393. Epub 2018 Jul 13.

Westerdijk Fungal Biodiversity Institute, P.O. Box 85167, 3508 AD Utrecht, The Netherlands.

Novel species of fungi described in this study include those from various countries as follows: , on leaf litter, from × hybrid, on subsp. on on on sp., on sp. Read More

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December 2018
2 Reads

Neural network diabatization: A new for accurate high-dimensional coupled potential energy surfaces.

J Chem Phys 2018 Nov;149(20):204106

Theoretische Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany.

A new diabatization method based on artificial neural networks (ANNs) is presented, which is capable of reproducing high-quality data with excellent accuracy for use in quantum dynamics studies. The diabatic potential matrix is expanded in terms of a set of basic coupling matrices and the expansion coefficients are made geometry-dependent by the output neurons of the ANN. The ANN is trained with respect to data using a modified Marquardt-Levenberg back-propagation algorithm. Read More

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November 2018

The effect of nonadiabaticity on the C + HF reaction.

J Chem Phys 2018 Nov;149(20):204309

Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021, USA.

The chemistry of fluorine in the interstellar medium is particularly simple, with only a few key species and important reactions. Of the latter, the rate of the reaction of C ions with HF is not well established but is one of the key reactions that sets the relative abundance of HF and the CF ion, the two fluorine-bearing species that have been observed in interstellar clouds. The C + HF → CF + H reaction proceeds through a deeply bound HCF well. Read More

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November 2018

ANO10 mutational screening in recessive ataxia: genetic findings and refinement of the clinical phenotype.

J Neurol 2018 Dec 4. Epub 2018 Dec 4.

Unit of Medical Genetics and Neurogenetics, Fondazione IRCCS Istituto Neurologico Carlo Besta, via Celoria 11, 20133, Milan, Italy.

Autosomal recessive cerebellar ataxia type 3 (ARCA3) is a rare inherited disorder caused by mutations in the ANO10 gene. The disease is characterized by slowly progressive spastic ataxia variably associated with motor neuron involvement, epilepsy, and cognitive decline. We performed mutational screening in 80 patients with sporadic or autosomal recessive adult-onset ataxia. Read More

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December 2018
1 Read

Comparing membranes and bone substitutes in a one-stage procedure for horizontal bone augmentation. Three-year post-loading results of a double-blind randomised controlled trial.

Eur J Oral Implantol 2018 ;11(4):441-452

Purpose: The objective of this 3-year post-loading parallel randomised controlled trial is to compare two bone substitutes and resorbable membranes in a one-stage procedure for horizontal bone augmentation: anorganic bovine bone and porcine collagen membranes (BB group) versus synthetic resorbable bone graft substitute made of pure β-tricalcium phosphate and porcine pericardium collagen membranes (CJ group).

Materials And Methods: Patients in need of implant treatment having at least one site with horizontal osseous defect at a private clinic in Rimini, Italy, were included in this study. Patients were randomised to receive either BB or CJ in a one-stage procedure for horizontal bone augmentation in a submerged approach. Read More

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January 2018

Endodontic retreatment versus dental implants of teeth with an uncertain endodontic prognosis: 3-year results from a randomised controlled trial.

Eur J Oral Implantol 2018 ;11(4):423-438

Purpose: To ascertain whether in the presence of a previously endodontically treated tooth with periapical pathology and/or symptoms and an uncertain prognosis, it is better to endodontically retreat it or to replace the tooth with a single-implant-supported crown.

Materials And Methods: Twenty patients requiring the treatment of a previously endodontically treated tooth, with periapical pathology and/or symptoms of endodontic origin and an uncertain prognosis, as judged by the recruiting investigator, were randomly allocated to endodontic retreatment (Endo group, 10 patients) or tooth extraction and replacement with an implant-supported crown (Implant group, 10 patients) according to a parallel-group design at a single centre. Patients were followed to 3 years after completion of the treatment. Read More

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January 2018

Corneal Epithelial Damage and Impaired Tear Functions in Patients with Inflamed Pinguecula.

J Ophthalmol 2018 31;2018:2474173. Epub 2018 Oct 31.

Ophthalmology Department, Niğde Ömer Halisdemir University, Faculty of Medicine, 51240 Niğde, Turkey.

Purpose: In this study, we evaluated corneal epithelial integrity and tear film parameters in patients with inflamed pinguecula and compared these findings with their fellow eyes and with healthy controls.

Methods: We evaluated the fluorescein staining properties and performed the tear break-up time (TBUT) test and Schirmer 2 test (ST2) measurements of 32 patients who had symptomatic unilateral inflamed pinguecula and compared the results with their fellow eyes and also with an age- and sex-matched control group.

Results: Twenty-three eyes (72%) in the inflamed pinguecula group and 1 eye (3. Read More

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October 2018
2 Reads

Nurse staffing, nursing assistants and hospital mortality: retrospective longitudinal cohort study.

BMJ Qual Saf 2018 Dec 4. Epub 2018 Dec 4.

Faculty of Health and Social Sciences, University of Bournemouth, Bournemouth, UK.

Objective: To determine the association between daily levels of registered nurse (RN) and nursing assistant staffing and hospital mortality.

Design: This is a retrospective longitudinal observational study using routinely collected data. We used multilevel/hierarchical mixed-effects regression models to explore the association between patient outcomes and daily variation in RN and nursing assistant staffing, measured as hours per patient per day relative to ward mean. Read More

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December 2018

The association of IVC filter placement with the incidence of postoperative pulmonary embolism following laparoscopic bariatric surgery: an analysis of the Metabolic and Bariatric Surgery Accreditation and Quality Improvement Project.

Surg Obes Relat Dis 2018 Oct 18. Epub 2018 Oct 18.

Department of Surgery, George Washington University, Washington, D.C.. Electronic address:

Background: Venous thromboembolism, including pulmonary embolism (PE) and deep venous thrombosis, is a leading cause of morbidity and mortality after bariatric surgery. Inferior vena cava filters (IVCFs) have been used as a method to reduce the incidence of clinically significant PEs after bariatric surgery.

Objectives: To compare the incidence of postoperative PEs in patients with IVCFs with those in patients without IVCFs at the time of bariatric surgery. Read More

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October 2018

Foot functions in ankylosing spondylitis.

Clin Rheumatol 2018 Dec 3. Epub 2018 Dec 3.

Department of Physical Medicine and Rehabilitation, Faculty of Medicine, Sütçü İmam University, Kahramanmaraş, Turkey.

Abtract: AIM: Because of the wide diversity of developmental stages in spondyloarthropathies (SpA), clinical and radiographic weak correlations are often found in the development of enthesopathies. In this study, foot functions of ankylosing spondylitis (AS) patients were analyzed with clinical and radiological features.

Method: Sixty-two AS patients and 39 age-matched, gender-matched, and body mass index (BMI)-matched healthy volunteers were included in this study. Read More

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December 2018
4 Reads

Practice Variance in Thyroid Screening of Youth with Type 1 Diabetes Mellitus.

Horm Res Paediatr 2018 Nov 29:1-4. Epub 2018 Nov 29.

Department of Pediatrics, Medical College of Wisconsin, Milwaukee, Wisconsin, USA.

Background: Variance between current American Diabetes Association (ADA) and International Society for Pediatric and Adolescent Diabetes (ISPAD) guidelines and in clinical practice exists for the use of thyroid antibody and thyroid function screening in pediatric patients with new-onset type 1 diabetes (T1D).

Methods: North American Pediatric Endocrine Society (PES) members were surveyed regarding their thyroid screening practices of euthyroid youth with T1D. An institutional analysis of the ability of antithyroid peroxidase (aTPO) and antithyroglobulin antibodies (aTG) to predict the subsequent use of levothyroxine was performed. Read More

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November 2018
2 Reads

Fabrication and performance evaluation of blood compatible hemodialysis membrane using carboxylic multiwall carbon nanotubes and low molecular weight polyvinylpyrrolidone based nanocomposites.

J Biomed Mater Res A 2018 Nov 28. Epub 2018 Nov 28.

Interdisciplinary Research Centre in Biomedical Materials, COMSATS University Islamabad (CUI), Lahore Campus, Defence Road, Off Raiwind Road, Lahore, Pakistan.

This study focused to optimize the performance of polyethersulfone (PES) hemodialysis (HD) membrane using carboxylic functionalized multiwall carbon nanotubes (c-MWCNT) and lower molecular weight grade of polyvinylpyrrolidone (PVP-k30). Initially, MWCNT were chemically functionalized by acid treatment and nanocomposites (NCs) of PVP-k30 and c-MWCNT were formed and subsequently blended with PES polymer. The spectra of FTIR of the HD membranes revealed that NCs has strong hydrogen bonding and their addition to PES polymer improved the capillary system of membranes as confirmed by Field Emission Scanning Electron Microscope (FESEM) and leaching of the additive decreased to 2% and hydrophilicity improved to 22%. Read More

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November 2018
1 Read

Roaming-Like Mechanism for Dehydration of Diol Radicals.

J Phys Chem A 2018 Nov 28. Epub 2018 Nov 28.

Diol radicals (DRs) are important intermediates in biocatalysis, atmospheric chemistry and biomass combustion. They are particularly generated from photolysis of halogenated diols and a barrierless addition of hydroxyl radical to a double bond of unsaturated alcohols, such as lignols. The energized DRs further isomerize / decompose to form products, including water. Read More

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November 2018

Endoscopic Dilation of Pharyngoesophageal Strictures: There Are More Dimensions than a Diameter.

GE Port J Gastroenterol 2018 Nov 8;25(6):291-298. Epub 2018 Feb 8.

Gastroenterology Department, Portuguese Oncology Institute of Porto, Porto, Portugal.

Background/aims: Dysphagia due to benign pharyngoesophageal strictures (PES) often requires repeated dilations; however, a uniform definition for the therapeutic efficacy of this technique has not been yet established. We aimed to assess the overall efficacy of endoscopic dilation of pharyngoesophageal anastomotic or post-radiotherapy (post-RT) strictures.

Methods: The data of 48 patients with post-RT ( = 29) or anastomotic PES ( = 19) submitted to endoscopic dilation during a 3-year period were retrospectively assessed. Read More

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November 2018

Soft Tissue Contour Impression with Analogic or Digital Work Flow: A Case Report.

Int J Environ Res Public Health 2018 Nov 23;15(12). Epub 2018 Nov 23.

Department of Surgical Sciences (DISC), Implant and Prosthetic Dentistry Unit, University of Genoa, Ospedale S. Martino (Pad. 4), L. Rosanna Benzi 10, 16132 Genoa, Italy.

Purpose: Transferring precise information to the dental laboratory is one of the key factors to achieving clinical success. The aim of the present study was to describe classical and digital work-flows used to rehabilitate an implant with a convergent collar in the aesthetic zone following the BOPT (biologically oriented preparation technique) approach and to report the three years follow-up outcomes of two patients rehabilitated following such procedures.

Materials And Methods: Two central incisors of two different patients were rehabilitated with a tissue-level implant with a convergent collar and, after a provisional and healing phase, one implant was "impressed" using a classical workflow and one using a digital one. Read More

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November 2018

Musculoskeletal anomalies in children with Down syndrome: an observational study.

Arch Dis Child 2018 Nov 24. Epub 2018 Nov 24.

National Centre for Paediatric Rheumatology, Our Lady's Children's Hospital Crumlin, Dublin, Ireland.

Background: Musculoskeletal complications of Down syndrome (DS) are common but infrequently reported. The combination of ligamentous laxity and low muscle tone contributes to increased risk of a number of musculoskeletal disorders and a delay in acquisition of motor milestones. The primary aim of this study was to describe musculoskeletal anomalies reported in a national cohort of children with DS. Read More

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November 2018

Clinical supervision and ward orientation predict new graduate nurses' intention to work in critical care: Findings from a prospective observational study.

Aust Crit Care 2018 Nov 21. Epub 2018 Nov 21.

Western Sydney University, School of Nursing and Midwifery, Centre for Applied Nursing Research (CANR), Ingham Institute for Applied Medical Research, Locked Bag 1797, Penrith NSW 2751, Australia. Electronic address:

Introduction: Clinical supervision and transitional support programs are important in supporting the successful transition and retention of new graduate nurses and their intention to work in specialty settings. However, little is known about which elements of support programs influence this intention. This study aimed to examine new graduate nurses' perceptions of clinical supervision and the practice environment, and how these influenced their intention to stay in critical and non-critical care areas following their transitional support program. Read More

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November 2018
5 Reads

Liquid crystal-based tunable photodetector operating in the telecom C-band.

Opt Express 2018 Oct;26(20):25952-25961

Liquid crystal (LC) microcells monolithically integrated on the surface of InGaAs based photodiodes (PDs) are demonstrated. These LC microcells acting as tunable Fabry-Perot filters exhibit a wavelength tunability of more than 100 nm around 1550 nm with less than 10V applied voltage. Using a tunable laser operating in the S and C bands, photocurrent measurements are performed. Read More

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October 2018
1 Read

Computational investigations on the HO + CHBrO reaction: mechanisms, products, and atmospheric implications.

Environ Sci Pollut Res Int 2018 Nov 22. Epub 2018 Nov 22.

School of Environmental and municipal engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, Shandong, 266033, People's Republic of China.

Using quantum chemistry methods, mechanisms and products of the CHBrO + HO reaction in the atmosphere were investigated theoretically. Computational result indicates that the dominant product is CHBrOOH + O formed on the triplet potential energy surface (PES). While CBrO + OH + HO produced on the singlet PES is subdominant to the overall reaction under the typical atmospheric condition below 300 K. Read More

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November 2018

An Anatomic Study of the Naviculocuneiform Ligament and Its Possible Role Maintaining the Medial Longitudinal Arch.

Foot Ankle Int 2018 Nov 22:1071100718811638. Epub 2018 Nov 22.

2 Human Anatomy and Resource Centre, University of Liverpool, Liverpool, United Kingdom.

Background:: Weight-bearing radiographic analysis of pes planus deformities show, with varying degree of severity, a break in the Meary line. The break in the Meary line occurs not only at the talonavicular joint but also distal to the spring ligament and reported tibialis posterior insertion. Our aim in this study was to investigate the distal plantar ligaments of the medial longitudinal arch, to try to identify other areas where deformity correction could be affected. Read More

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November 2018
1 Read

Simulating vibronic spectra via Matsubara-like dynamics: Coping with the sign problem.

J Chem Phys 2018 Nov;149(19):194103

Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.

Measuring vibronic spectra probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive information about the system in question. For complex many-body problems, such an approach usually requires the formulation of proper classical-like approximations, which is particularly challenging if multiple electronic states are involved. Read More

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November 2018

Diffusion Tensor Imaging of the Superior Thalamic Radiation and Cerebrospinal Fluid Distribution in Idiopathic Normal Pressure Hydrocephalus.

J Neuroimaging 2018 Nov 20. Epub 2018 Nov 20.

Department of Neurology, McGovern Medical School, University of Texas Health Science Center (UTHSC), Houston, TX (KY, CEM, ZK, OH, PES).

Background And Purpose: Ventricular enlargement in elderly raises a challenging differential diagnosis to physicians. While Alzheimer's disease is the most common form of dementia, idiopathic normal pressure hydrocephalus (iNPH) constitutes a potentially reversible syndrome. iNPH has a unique pathophysiology pertaining to cerebrospinal fluid (CSF) dynamics and periventricular white matter. Read More

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November 2018
6 Reads

Should we titrate positive end-expiratory pressure based on an end-expiratory transpulmonary pressure?

Authors:
John J Marini

Ann Transl Med 2018 Oct;6(19):391

Department of Pulmonary and Critical Care Medicine, University of Minnesota, Minneapolis, MN, USA.

Arguments continue to swirl regarding the need for and best method of positive end-expiratory pressure (PEEP) titration. An appropriately conducted decremental method that uses modest peak pressures for the recruiting maneuver (RM), a lung protective tidal excursion, relatively small PEEP increments and appropriate timing intervals is currently the most logical and attractive option, particularly when the esophageal balloon pressure (Pes) is used to calculate transpulmonary driving pressures relevant to the lung. The setting of PEEP by the Pes-guided end-expiratory pressure at the 'polarity transition' point of the transmural end-expiratory pressure is quite relevant to the locale of the esophageal balloon catheter. Read More

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October 2018

Interpretation of the transpulmonary pressure in the critically ill patient.

Ann Transl Med 2018 Oct;6(19):383

UOC Anestesia e Rianimazione, Ospedale San Paolo - ASST Santi Paolo e Carlo, Milano, Italy.

Mechanical ventilation is a life-saving procedure, which takes over the function of the respiratory muscles while buying time for healing to take place. However, it can also promote or worsen lung injury, so that careful monitoring of respiratory mechanics is suggested to titrate the level of support and avoid injurious pressures and volumes to develop. Standard monitoring includes flow, volume and airway pressure (Paw). Read More

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October 2018

Technical aspects of bedside respiratory monitoring of transpulmonary pressure.

Ann Transl Med 2018 Oct;6(19):377

Anesthesia and Intensive Care, Fondazione IRCCS Policlinico S. Matteo, Pavia, Italy.

Transpulmonary pressure, that is the difference between airway pressure (Paw) and pleural pressure, is considered one of the most important parameters to know in order to set a safe mechanical ventilation in acute respiratory distress syndrome (ARDS) patients but also in critically ill obese patients, in abdominal pathologies or in pathologies affecting the chest wall itself. Transpulmonary pressure should rely on the assessment of intrathoracic pleural pressure. Esophageal pressure (Pes) is considered the best surrogate of pleural pressure in critically ill patients, but concerns about its reliability exist. Read More

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October 2018
3 Reads

Production Effect in Adults With ADHD With and Without Methylphenidate (MPH): Vocalization Improves Verbal Learning.

J Int Neuropsychol Soc 2018 Nov 21:1-6. Epub 2018 Nov 21.

Ariel University,Israel.

Objectives: Reading aloud (vocal production) enhances memory relative to reading silently, the Production Effect (PE) in memory. Thus, vocalization has been suggested as a mnemonic device. The current study tested the PE in a sample of adults with ADHD and in a control sample, evaluating verbal learning. Read More

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November 2018

The immobilization of Candida rugosa lipase on the modified polyethersulfone with MOF nanoparticles as an excellent performance bioreactor membrane.

J Biotechnol 2018 Nov 17;289:55-63. Epub 2018 Nov 17.

Department of Chemistry, University of Isfahan, Isfahan, 81746-73441, Iran.

In this study, the modified nanocomposite membrane of polyethersulfone (PES) with NH-MIL-101(Cr) as a metal-organic framework (MOF) is exploited for Candida rugosa lipase (CRL) immobilization. To that end, the various amounts of NH-MIL-101(Cr) nanoparticles are blended into PES casting solution to fabricate ultrafiltration membrane via phase inversion technique. The incorporation efficiency of NH-MIL-101(Cr) nanoparticles on the membrane morphology is investigated using various techniques, namely atomic force microscopy (AFM), X-ray diffraction (XRD), and contact angle goniometry. Read More

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November 2018
7 Reads

Photoreceptor projection from a four-tiered retina to four distinct regions of the first optic ganglion in a jumping spider.

J Comp Neurol 2018 Nov 20. Epub 2018 Nov 20.

Laboratory of Neuroethology, SOKENDAI (The Graduate University for Advanced Studies), Shonan Village, Hayama 240-0115, Japan.

Jumping spiders have four pairs of eyes (ocelli) of which only the principal eyes (PEs) are used to detect features of objects. Photoreceptors in the retina of the PEs form four layers (PL1-4) and terminate in the first optic ganglion (FOG). Here we focus on Hasarius adansoni because it has unique depth vision besides color vision and its FOG appears to contribute to the initial processing of these visual modalities. Read More

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November 2018
2 Reads

Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning.

Phys Chem Chem Phys 2018 Nov;20(46):29503-29512

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow 143026, Russia.

We propose a methodology for the fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining ring polymer molecular dynamics (RPMD) and machine-learning interatomic potentials actively learning on-the-fly. Based on the original computational procedure implemented in the RPMDrate code, our methodology gradually and automatically constructs the potential energy surfaces (PESs) from scratch with the data set points being selected and accumulated during the RPMDrate simulation. Such an approach ensures that our final machine-learning model provides a reliable description of the PES that avoids artifacts during exploration of the phase space by RPMD trajectories. Read More

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November 2018
1 Read

Safety of In-Hospital Only Thromboprophylaxis after Fast-Track Total Hip and Knee Arthroplasty: A Prospective Follow-Up Study in 17,582 Procedures.

Thromb Haemost 2018 Dec 19;118(12):2152-2161. Epub 2018 Nov 19.

Section for Surgical Pathophysiology, Rigshospitalet, Copenhagen, Denmark.

Most international guidelines recommend pharmacological thromboprophylaxis after total hip and knee arthroplasty (THA/TKA) for 10 to 35 days. However, a recent cohort study on fast-track THA and TKA questioned the need for prolonged thromboprophylaxis when length of stay (LOS) is ≤ 5 days. We aimed at re-investigating the incidence of venous thromboembolism (VTE) in fast-track THA and TKA with in-hospital only thromboprophylaxis when LOS was ≤ 5 days. Read More

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December 2018
1 Read

The stability of binary AlX nanoclusters (X  =  Sc and Ti): superatom or Wade's polyhedron.

J Phys Condens Matter 2018 Dec 19;30(49):494004. Epub 2018 Nov 19.

Faculty of Science and Technology, Department of Chemistry, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan.

Binary nanoclusters (NCs) exhibit strong potential as building blocks for tailor-made scientific materials based on the precise tuning of their electron countings and spin states along with the synergistic effects that originate from the constituent elements. Herein, we studied the electronic and geometric structures of transition metal (TM) doped aluminum (Al) AlX NCs (X  =  Sc and Ti), which are binary systems that extend from representative superatom [Formula: see text] anions. On the basis of the photoelectron spectroscopy (PES) and density functional theory (DFT) calculations, AlX anion and neutral structures are characterized as vertex-replaced icosahedron. Read More

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December 2018
1 Read

Low - cost multilayered green fiber for the treatment of textile industry waste water.

J Hazard Mater 2018 Nov 5;365:297-305. Epub 2018 Nov 5.

Advanced Centre of Environmental Studies and Sustainable Development, Mahatma Gandhi University, P.D. Hills P.O., 686560, Kottayam, India; Centre for Environment Education and Technology (CEET), Kiranam, Arpookara East P.O., 686008, Kottayam, Kerala, India. Electronic address:

Layer by layer (LbL) assembly can be regarded as an emerging technology for the separation of organic micro-pollutants from water. Direct assembly of polyelectrolytes (PEs) under LbL mode on natural support material is rare. Here we report the integration of LbL to one of the most resourceful support materials that might have an enduring impact on water treatment in color industry. Read More

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November 2018
4 Reads

Mechanism of the photo-induced activation of CoC bond in methylcobalamin-dependent methionine synthase.

J Photochem Photobiol B 2018 Dec 20;189:306-317. Epub 2018 Sep 20.

Department of Chemistry, University of Louisville, Louisville, KY 40292, United States; Department of Food Sciences, Medical University of Gdansk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland. Electronic address:

Methylcobalamin (MeCbl)-dependent enzyme methionine synthase (MetH), plays a critical role in the catalysis of methyl group transfer from methyltetrahydrofolate (CH-Hfolate) to homocysteine. It often performs a side reaction to generate cob(II)alamin through photolysis of the organometallic CoC σ bond. A hybrid QM/MM method has been applied to explore the photochemistry of MeCbl-bound MetH. Read More

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December 2018
2 Reads
2.960 Impact Factor

Competition of F/OH-Induced SN2 and Proton-Transfer Reactions with Increased Solvation.

J Phys Chem A 2018 Nov 16. Epub 2018 Nov 16.

The potential energy profiles of F/OH-induced nucleophilic substitution (SN2) and proton-transfer (PT) channels evolving with solvation for reactions of F-(H2O)n=1-2 + CH3I were characterized using B3LYP/ECP/d method. The hydrogen-bonded F-(H2O)n---HCH2I prereaction complex at the entrance of potential energy surface (PES) has a significant role on the reaction dynamics for each channel. Among the above three channels, the F-SN2 channel is the most preferred and OH-SN2 could be competitive. Read More

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November 2018
4 Reads
2.690 Impact Factor

Experimental and theoretical studies of the Xe-OH(A/X) quenching system.

J Chem Phys 2018 Nov;149(18):184301

Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain.

New multi-reference, global potential energy surfaces (PESs) are reported for the interaction of Xe atoms with OH radicals in their ground XΠ and excited AΣ states, together with the non-adiabatic couplings between them. The 2' excited potential features a very deep well at the collinear Xe-OH configuration whose minimum corresponds to the avoided crossing with the 1' PES. It is therefore expected that, as with collisions of Kr + OH(A), electronic quenching will play a major role in the dynamics, competing favorably with rotational energy transfer within the 2' state. Read More

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November 2018
2 Reads

Concentrations, Trends, and Air-Water Exchange of PCBs and Organochlorine Pesticides Derived from Passive Samplers in Lake Superior in 2011.

Environ Sci Technol 2018 Nov 29. Epub 2018 Nov 29.

Graduate School of Oceanography , University of Rhode Island , Narragansett , Rhode Island 02882-1197 , United States.

The largest fresh water body in North America, Lake Superior, has the potential to both accumulate and serve as a secondary source of persistent bioaccumulative toxins, such as polychlorinated biphenyls (PCBs) and organochlorine pesticides (OCPs). Polyethylene passive samplers (PEs) were thus simultaneously deployed at 19 sites in surface water and near surface atmosphere across Lake Superior to determine air and water concentrations and air-water gradients of 18 PCBs and 24 OCPs. PCBs in the air and water were characterized by penta- and hexachlorobiphenyls with distribution along the coast correlated with proximity to developed areas. Read More

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November 2018

Multilevel Approach for Direct VSCF/VCI MULTIMODE Calculations with Applications to Large "Zundel" Cations.

J Chem Theory Comput 2018 Nov 29. Epub 2018 Nov 29.

Institute of Atomic and Molecular Sciences , Academia Sinica , No. 1 Roosevelt Road, Section 4 , Taipei 10617 , Taiwan (ROC).

We test existing efficient schemes for the "direct-dynamics" approach in building a potential energy surface (PES) in the code MULTIMODE. These are (1) the n-mode representation (nMR) approach to the PES, (2) the exploitation of the normal mode's symmetry to reduce the computational effort in constructing the PES, (3) the use of sparse grids for fitting the n-mode potentials, and (4) different levels of ab initio theory for these potentials. These schemes are applied to a four-dimensional calculation for the proton-bound methanol dimer (CHOH)H. Read More

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November 2018
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Investigation of Body Awareness Level and Performance Emotional Status of Athletes in Different Branches.

J Sport Rehabil 2018 Nov 14:1-17. Epub 2018 Nov 14.

1 Karadeniz Technical University, Faculty of Health Science, Department of Physiotherapy and Rehabilitation, Trabzon, Turkey.

Context:: The level of body awareness, performance emotional status and demographic characteristics in different sports branches are subjects to be investigated. It is important to examine the concepts of performance emotional state and body awareness to better understand the body-mind relationship in different sports branches.

Objective:: The aim of this study was to investigate the level of body awareness and performance emotional status (PES) of athletes. Read More

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November 2018
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Effect of multi-ethnicity and ancestry on prevalence of allergic disease.

J Microbiol Immunol Infect 2018 Oct 31. Epub 2018 Oct 31.

Department of Pediatrics, College of Medicine, The Catholic University of Korea, Seoul, South Korea.

Background/purpose: Differences exist among racial and ethnic groups in the prevalence and severity of allergic diseases. However, influence of population admixing on allergic disease has not been studied. We examined the effect of population admixing on the occurrence of allergic disease. Read More

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October 2018
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Photoacoustic Energy Sensor for Nanosecond Optical Pulse Measurement.

Sensors (Basel) 2018 Nov 11;18(11). Epub 2018 Nov 11.

Department of Electrical and Computer Engineering, Sungkyunkwan University, Suwon 16419, Korea.

We demonstrate a photoacoustic sensor capable of measuring high-energy nanosecond optical pulses in terms of temporal width and energy fluence per pulse. This was achieved by using a hybrid combination of a carbon nanotube-polydimethylsiloxane (CNT-PDMS)-based photoacoustic transmitter (i.e. Read More

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November 2018
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