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| 1 | The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies显示文摘The Open Quantum Materials Database(OQMD)is a high-throughput database currently consisting of nearly 300,000 density functional theory(DFT)total energy calculations of compounds from the Inorganic Crystal Structure Database(ICSD)and decorations of commonly occurring crystal structures.To maximise the impact of these data,the entire database is being made available,without restrictions,at www.oqmd.org/download.In this paper,we outline the structure and contents of the database,and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds.This represents the largest comparison between DFT and experimental formation energies to date.The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom.In order to estimate how much error to attribute to the DFT calculations,we also examine deviation between different experimental measurements themselves where multiple sources are available,and find a surprisingly large mean absolute error of 0.082 eV/atom.Hence,we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties.Finally,we evaluate the stability of compounds in the OQMD(including compounds obtained from the ICSD as well as hypothetical structures),which allows us to predict the existence of~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery,based on historical data available within the ICSD. | Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton | 2015 | npj Computational Materials2015，，1： | 62 |
| 2 | Acute renal dysfunction in liver diseases显示文摘Renal dysfunction is common in liver diseases,either as part of multiorgan involvement in acute illness or secondary to advanced liver disease.The presence of renal impairment in both groups is a poor prognostic indicator.Renal failure is often multifactorial and can present as pre-renal or intrinsic renal dysfunction.Obstructive or post renal dysfunction only rarely complicates liver disease.Hepatorenal syndrome(HRS)is a unique form of renal failure associated with advanced liver disease or cirrhosis,and is characterized by functional renal impairment without significant changes in renal histology.Irrespective of the type of renal failure,renal hypoperfusion is the central pathogenetic mechanism,due either to reduced perfusion pressure or increased renal vascular resistance.Volume expansion,avoidance of precipitating factors and treatment of underlying liver disease constitute the mainstay of therapy to prevent and reverse renal impairment.Splanchnic vasoconstrictor agents,such as terlipressin,along with volume expansion,and early placement of transjugular intrahepatic portosystemic shunt(TIPS)may be effective in improving renal function in HRS.Continuous renal replacement therapy(CRRT)and molecular absorbent recirculating system(MARS)in selected patients may be life saving while awaiting liver transplantation. | Alex P Betrosian Banwari Agarwal Emmanuel E Douzinas | 2007 | World Journal of Gastroenterology2007，13，42： | 14 |
| 3 | Schistosoma mansoni proteins attenuate gastrointestinal motility disturbances during experimental colitis in mice显示文摘AIM:To investigate the therapeutic effect of Schistosoma mansoni(S.mansoni) soluble worm proteins on gastrointestinal motility disturbances during experimental colitis in mice. METHODS:Colitis was induced by intrarectal injection of trinitrobenzene sulphate(TNBS) and 6 h later,mice were treated ip with S.mansoni proteins.Experiments were performed 5 d after TNBS injection.Inflammationwas quantified using validated inflammation parameters. Gastric emptying and geometric center were measured to assess in vivo gastrointestinal motility.Peristaltic activity of distal colonic segments was studied in vitro using a modified Trendelenburg set-up.Cytokine profiles of T-lymphocytes isolated from the colon were determined by real time reverse transcriptase-polymerase chain reaction. RESULTS:Intracolonic injection of TNBS caused severe colitis.Treatment with S.mansoni proteins significantly ameliorated colonic inflammation after 5 d.TNBS did not affect gastric emptying but significantly decreased the geometric center and impaired colonic peristaltic activity 5 d after the induction of colitis.Treatment with S.mansoni proteins ameliorated these in vivo and in vitro motility disturbances.In addition,TNBS injection caused a downregulation of effector T cell cytokines after 5 d,whereas a S.mansoni protein effect was no longer observed at this time point. CONCLUSION:Treatment with S.mansoni proteins attenuated intestinal inflammation and ameliorated motility disturbances during murine experimental colitis. | Nathalie E Ruyssers Benedicte Y De Winter Joris G De Man Natacha D Ruyssers Ann J Van Gils Alex Loukas Mark S Pearson Joel V Weinstock Paul A Pelckmans Tom G Moreels | 2010 | World Journal of Gastroenterology2010，16，6： | 11 |
| 4 | Early infant male circumcision:Systematic review,risk-benefit analysis,and progress in policy显示文摘AIM To determine whether recent evidence-based United States polices on male circumcision(MC) apply to comparable Anglophone countries,Australia and New Zealand.METHODS Articles in 2005 through 2015 were retrieved from PubM ed using the keyword 'circumcision' together with 36 relevant subtopics.A further PubM ed search was performed for articles published in 2016.Searches of the EMBASE and Cochrane databases did not yield additional citable articles.Articles were assessed for quality and those rated 2+ and above according to the Scottish Intercollegiate Grading System were studied further.The most relevant andrepresentative of the topic were included.Bibliographies were examined to retrieve further key references.Randomized controlled trials,recent high quality systematic reviews or meta-analyses(level 1++ or 1+ evidence) were prioritized for inclusion.A risk-benefit analysis of articles rated for quality was performed.For efficiency and reliability,recent randomized controlled trials,metaanalyses,high quality systematic reviews and large welldesigned studies were used if available.Internet searches were conducted for other relevant information,including policies and Australian data on claims under Medicare for MC.RESULTS Evidence-based policy statements by the American Academy of Pediatrics(AAP) and the Centers for Disease Control and Prevention(CDC) support infant and later age male circumcision(MC) as a desirable public health measure.Our systematic review of relevant literature over the past decade yielded 140 journal articles that met our inclusion criteria.Together,these showed that early infant MC confers immediate and lifelong benefits by protecting against urinary tract infections having potential adverse long-term renal effects,phimosis that causes difficult and painful erections and 'ballooning' during urination,inflammatory skin conditions,inferior penile hygiene,candidiasis,various sexually transmissible infections in both sexes,genital ulcers,and penile,prostate and cervical cancer.Our risk-benefit analysis showed that benefits exceeded procedural risks,which are predominantly minor,by up to 200 to 1.We estimated that more than 1 in 2 uncircumcised males will experience an adverse foreskin-related medical condition over their lifetime.Wide-ranging evidence from surveys,physiological measurements,and the anatomical location of penile sensory receptors responsible for sexual sensation strongly and consistently suggested that MC has no detrimental effect on sexual function,sensitivity or pleasure.United States studies showed that early infant MC is cost saving.The evidence supporting early infant MC has further strengthened since the positive AAP and CDC reviews.CONCLUSION Affirmative MC policies are needed in Australia and New Zealand.Routine provision of accurate,unbiased education,and access in public hospitals,will maximize health and financial benefits. | Brian J Morris Sean E Kennedy Alex D Wodak Adrian Mindel David Golovsky Leslie Schrieber Eugenie R Lumbers David J Handelsman John B Ziegler | 2017 | World Journal of Clinical Pediatrics2017，6，1： | 2 |
| 5 | Reasons of PEG failure to eliminate gastroesophageal reflux in mechanically ventilated patients显示文摘AIM:To investigate factors predicting failure of percutaneous endoscopic gastrostomy(PEG)to eliminate gastroesophageal reflux(GER). METHODS:Twenty-nine consecutive mechanically ventilated patients were investigated.Patients were evaluated for GER by pH-metry pre-PEG and on the 7th post-PEG day.Endoscopic and histologic evidence of reflux esophagitis was also carried out.A beneficial response to PEG was considered when pH-metry on the 7th post-PEG day showed that GER was below 4%. RESULTS:Seventeen patients responded(RESP group)and 12 did not respond(N-RESP)to PEG.The mean age,sex,weight and APACHEⅡscore were similar in both groups.GER(%)values were similar in both groups at baseline,but were significantly reduced in the RESP group compared with the N-RESP group on the 7th post-PEG day[2.5(0.6-3.8)vs 8.1(7.4-9.2, P<0.001)].Reflux esophagitis and the gastroesophageal flap valve(GEFV)grading differed significantly between the two groups(P=0.031 and P=0.020, respectively).Histology revealed no significant differences between the two groups.CONCLUSION:Endoscopic grading of GEFV and the presence of severe reflux esophagitis are predisposing factors for failure of PEG to reduce GER in mechanically ventilated patients. | Emmanuel E Douzinas Ilias Andrianakis Olga Livaditi Dimitrios Bakos Katerina Flevari Nikos Goutas Dimitrios Vlachodimitropoulos Marios-Konstantinos Tasoulis Alex P Betrosian | 2009 | World Journal of Gastroenterology2009，15，43： | 2 |
| 6 | Ego depletion, atten- tional control, and decision making in sport 显示文摘 | Philip F Alex B Chris E | 2013 | Psychol- ogy of Sport & Exercise2013，14，6： | 1 |
| 7 | Understanding geophysical responses of shale-gas plays显示文摘 | ZHU Y P LIU E R ALEX M | 2011 | The Leading Edge2011，30，3： | 1 |
| 8 | A phase I trial of ISIS 2503,an antisence inhibitor of H-ras,in combination with gemcitabine in patients with advanced cancer显示文摘 | Alex AA Greace KD Charles E | 2003 | Clin Cancer Res2003，9，1： | 1 |
| 9 | Aromatase enzyme actlvety and sex determina-tion in chickens显示文摘 | Alex E Smith R G | 1992 | Science1992，255，： | 1 |
| 10 | Idiopathic inflammatory myopathies,signified by distinctive peripheral cytokines,chemokines and the TNF family members B-cell activating factor and a proliferation inducing ligand显示文摘 | Szodoray E Alex P Knowlton N | | 0，，： | 1 |
| 11 | Hin- ton, ImageNet Classification with Deep Convolutional Neural Networks 显示文摘 | Alex Krizhevsky and Sutskever Ilya and Geoffrey E | 2012 | Advances in Neural Information Processing Systems2012，，25： | 1 |
| 12 | K+ Transport by the OsHKT2;4 Transporter from Rice with Atypical Na+ Transport Properties and Competition in Permeation of K+ over Mg^sup 2^+ and Ca^sup 2+^ Ions1[W][OA]显示文摘 | Horie Tomoaki Brodsky Dennis E Costa Alex Kaneko Toshiyuki Schiavo Fiorella Lo Katsuhara Maki Schroeder Julian I | 2011 | EN2011，，3： | 1 |
| 13 | Serum adiponectin concentrations in relation to maternal and peripheral characteristics in newborns显示文摘 | Mantzoros C Petridou E Alexe DM | 2004 | Eur J Endocrinol2004，151，6： | 1 |
| 14 | Early cessation of triptorelin in in vitro fertilization:a double-blind,randomized study 显示文摘 | Arnold H M Henny J M Alex P E | 2005 | Fertil Steril2005，83，4： | 1 |
| 15 | Analytical solution of the damped Helmholtz- Duffing equation显示文摘 | ALEX E | 2012 | Applied Mathematics Letters2012，，25： | 1 |
| 16 | 0-Defensins: cyclic pep- tides with endless potential显示文摘 | Robert I L Alex M C Michael E S | 2012 | J Biol Chem2012，287，27： | 1 |
| 17 | In situ reduction of hexavalent chromium in al- kaline soils enriched with chromite ore processing residue 显示文摘 | Higgins T E Halloran A R Dobbins M E Pittignano Alex J | 1998 | Journal of the Air & Waste Management Associa- tion1998，48，11： | 1 |
| 18 | Compound-specific D/H ratios of lipid biomarkers from sediments as a proxy for environmental and climatic conditions显示文摘 | Sauer P E Eglinton Hayes T I Sehimmelmann Amdt J M Sessions Alex L | 2001 | Geochimica et Cosmochimica Acta2001，65，： | 1 |
| 19 | Upper airway occlusion during sleep in patients with Cheyne-Stokes respiration显示文摘 | Alex C Onal E Lopata M | 1986 | Am Rev Respir Dis1986，133，： | 1 |
| 20 | A population-based study of the drug interaction between proton pump inhibitors and clopidogrel显示文摘 | Juurlink David N Gomes Tara Ko Dennis T Szmitko Paul E Austin Peter C Tu Jack V Henry David A Kopp Alex Mamdani Muhammad M | 2009 | Canadian Medical Association. Journal2009，，7： | 1 |
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