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An improved symmetry-based approach to reciprocal space path selection in band structure calculations

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npj Computational materials 2020年第1期6卷 731-736页

作者： jason m.munro Katherine Latimer matthew K.Horton Shyam Dwaraknath Kristin A.Persson Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Physics University of CaliforniaBerkeleyCA 94720USA Department of materials Science University of CaliforniaBerkeleyCA 94720USA

Band structures for electrons,phonons,and other quasiparticles are often an important aspect of describing the physical properties of periodic *** commonly,energy bands are computed along a one-dimensional path of high-symmetry points and line segments in reciprocal space(the“k-path”),which are assumed to pass through important features of the dispersion ***,existing methods for choosing this path rely on tabulated lists of high-symmetry points and line segments in the first Brillouin zone,determined using different symmetry criteria and unit cell *** we present a new“on-the-fly”symmetry-based approach to obtaining paths in reciprocal space that attempts to address the previous limitations of these *** a unit cell of a magnetic or nonmagnetic periodic solid,the site symmetry groups of points and line segments in the irreducible Brillouin zone are obtained from the total space *** elements in these groups are used alongside general and maximally inclusive high-symmetry criteria to choose segments for the final k-path.A smooth path connecting each segment is obtained using graph *** new framework not only allows for increased flexibility and user convenience but also identifies notable overlooked features in certain electronic band *** addition,a more intelligent and efficient method for analyzing magnetic materials is also enabled through proper accommodation of magnetic symmetry.

关键词： symmetry reciprocal approach

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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npj Computational materials 2022年第1期8卷 1857-1867页

作者： Ryan S.Kingsbury Andrew S.Rosen Ayush S.Gupta jason m.munro Shyue Ping Ong Anubhav Jain Shyam Dwaraknath matthew K.Horton Kristin A.Persson Department of materials Science and Engineering University of California BerkeleyBerkeleyCA94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA miller Institute for Basic Research in Science University of CaliforniaBerkeleyCA94720USA University of California San Diego La JollaCA92093USA molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory(DFT),which now contain millions of calculations at the generalized gradient approximation(GGA)level of *** is now feasible to carry out high-throughput calculations using more accurate methods,such as meta-GGA DFT;however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing(GGA)***,we propose here a general procedure by which higher-fidelity,low-coverage calculations(e.g.,meta-GGA calculations for selected chemical systems)can be combined with lower-fidelity,high-coverage calculations(e.g.,an existing database of GGA calculations)in a robust and scalable *** then use legacy PBE(+U)GGA calculations and new r2SCAN meta-GGA calculations from the materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions,and discuss practical considerations for its implementation.

关键词： theory scheme theory

Prostate-specific antigen （PSA） screening： has the pendulum swung too far？

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Asian Journal of Andrology 2011年第5期13卷 655-656页

作者： jason m Phillips E David Crawford Department of Urology University of Colorado HealthSciences Center Aurora CO 80045 USA

Prostate-specific antigen （PSA） along with digital rectal exam has been the standard for prostate cancer screening in the United States for the past 20 years.1 During this time period, the improved detection of prostate cancer decreased related mortality more than 30%.2 In fact, metastases and their comorbidities have decreased more than 75% since the early 1990s, resulting in a higher incidence of early organ-confined disease. While it is clear that prostate cancer mortality statistics have improved, it is unclear whether men are overscreened.

关键词： overscreened Prostate-specific

The human gut sterolbiome:bile acid-microbiome endocrine aspects and therapeutics

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Acta Pharmaceutica Sinica B 2015年第2期5卷 99-105页

作者： jason m.Ridlon Jasmohan S.Bajaj Department of microbiology and Immunology Virginia Commonwealth University mcGuire VA medical Center Division of Gastroenterology Hepatology and Nutrition Virginia Commonwealth University

The human body is now viewed as a complex ecosystem that on a cellular and gene level is mainly prokaryotic. The mammalian liver synthesizes and secretes hydrophilic primary bile acids, some of which enter the colon during the enterohepatic circulation, and are converted into numerous hydrophobic metabolites which are capable of entering the portal circulation, returned to the liver, and in humans,accumulating in the biliary pool. Bile acids are hormones that regulate their own synthesis, transport, in addition to glucose and lipid homeostasis, and energy balance. The gut microbial community through their capacity to produce bile acid metabolites distinct from the liver can be thought of as an "endocrine organ"with potential to alter host physiology, perhaps to their own favor. We propose the term "sterolbiome" to describe the genetic potential of the gut microbiome to produce endocrine molecules from endogenous and exogenous steroids in the mammalian gut. The affinity of secondary bile acid metabolites to host nuclear receptors is described, the potential of secondary bile acids to promote tumors, and the potential of bile acids to serve as therapeutic agents are discussed.

关键词： Sterolbiome Gut microbiome Bile acids metabolite Therapeutic agent

Surgical solutions to the problem of massive weight loss

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World Journal of Gastroenterology 2006年第41期12卷 6602-6607页

作者： jason A Spector Steven m Levine Nolan S Karp Division of Plastic Surgery Weill medicine College of Cornell University New YorkNY 10021United States Institute of Reconstructive and Plastic Surgery Division of Plastic SurgeryNew York University School of MedicineNew YorkNY 10016United States

In response to the global rise in obesity, bariatric surgery has become increasingly more popular and successful As a result, the demand for body contouring following massive weight loss is rapidly growing. Although bariatric procedures may produce impressive weight loss, people who achieve massive weight loss are often unhappy with the hanging folds of skin and subcutaneous tissue that remain. This review examines the nature of the post-bariatric deformity in each body region and briefly reviews common approaches to their treatment.

关键词： Weight loss Bariatric surgery Body contour surgery

Astrocytic role of Thy-1 induced inhibition of axonal sprouting

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Neural Regeneration Research 2021年第6期16卷 1192-1193页

作者： Sara T.Whiteman jason m.Askvig Department of Biology Concordia CollegeMoorheadMNUSA

Thy-1 as an“anti-sprouting”factor:Since the identification of Thy-1(CD-90)in 1964 by Reif and Allen,the precise functions of this glycosyl phosphatidylinositol-anchored surface protein within the central nervous system have been difficult to ***-1 is a 110-amino acid cellular adhesion molecule that plays a role in cell-cell communication by interacting with other cellular adhesion molecules,including integrins(Leyton et al.,2001).While found on a diverse array of cells within the body,Thy-1 is present on the surface of almost every neuron in the brain(morris and Grosveld,1989).

关键词： precise system interacting

A longitudinal analysis of the U.S. Air Force Reserve Officers’ Training Corps physical fitness assessment

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military medical Research 2020年第2期7卷 166-173页

作者： Cameron Smackey jason mDe Freitas Applied Neuromuscular Physiology Laboratory Oklahoma State University192 CRCStillwaterOK 74078USA

Background:The *** Force physical fitness assessment(PFA)is used to determine the overall fitness of their *** is currently unknown to what extent the PFA scores of Reserve Officers’Training Corps(ROTC)cadets are affected by mandatory physical *** purpose of this investigation was to longitudinally examine the PFAs of ROTC cadets over a four-year period,evaluate the results across class ranks,and evaluate the sensitivity of the classification of the ***:Air Force ROTC cadets performed the PFAs(abdominal circumference,1-min pushups,1-min sit-ups,and a 1.5-mile run)in both the spring(n=26)and fall(n=22)*** were compiled over a four-year period(Spring 2014–Fall 2017)and were performed in accordance with Air Force Instruction 36–2905.A oneway repeated measures ANOVA was performed separately for the fall and spring groups for each dependent variable across the 4 ***,a one-way between groups ANOVA was performed for each dependent variable during the time point(fall 2015;n=46)with the most recorded cadets for each class ***:Longitudinal assessments revealed a main effect of time(P=0.010)on abdominal circumference;cadets had a smaller abdominal circumference in their freshman year than in their senior year.A main effect of time(P=0.006)was also observed on sit-up quantity;cadets performed more sit-ups in their junior year than in their freshman *** between class ranks during the same year(between-subjects ANOVA)revealed a main effect of class rank on sit-up quantity(P=0.003);the freshmen completed fewer repetitions than the sophomores(P=0.018)and the juniors did(P=0.001).Conclusions:The results indicated that only the sit-up component showed differences between class *** findings suggest that the Air Force PFA may not be sensitive enough to detect changes in physical fitness or distinguish between class ranks regarding physical performance,even after years of *** limitation may b

关键词： Class ranks Fitness assessment military Physical training ROTC

The Jehol Biota (Lower Cretaceous, China): new discoveries and future prospects

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Integrative Zoology 2006年第1期1卷 15-17页

作者： Paul m.BARRETT jason m.HILTON Department of Palaeontology Natural History MuseumLondonUK School of Geography Earth and Environmental SciencesUniversity of BirminghamUK

Continuing work on the paleontology and sedimentology of the Jehol Group(Lower Cretaceous,China)is yielding numerous new insights into the evolution of many mesozoic plant and animal ***,many questions remain unanswered regarding Jehol paleoenvironments,paleobiology and *** of this information will be crucial in providing a detailed reconstruction of this extinct ecosystem.

关键词： climate Jehol Biota paleobotany paleozoology

Androgen deprivation therapy-associated vasomotor symptoms

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Asian Journal of Andrology 2012年第2期14卷 193-197页

作者： jason m Jones manish Kohli Charles L Loprinzi Department of medical Oncology Mayo Clinic Rochester MN 55905 USA

Androgen deprivation therapy （ADT） is widely used as standard therapy in the treatment of locally advanced and metastatic prostate cancer. While efficacious, ADT is associated with multiple side effects, including decreased libido, erectile dysfunction, diabetes, loss of muscle tone and altered body composition, osteoporosis, lipid changes, memory loss, gynecomastia and hot flashes. The breadth of literature for the treatment of hot flashes is much smaller in men than that in women. While hormonal therapy of hot flashes has been shown to be effective, multiple non-hormonal medications and treatment methods have also been developed. This article reviews current options for the treatment of hot flashes in patients taking ADT.

关键词： androgen deprivation therapy hot flashes vasomotor symptoms