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High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： d.nny broberg Kyle Bystrom Shivani Srivastava diana dahliah Benjamin A.d.Williamson Leigh Weston david O.Scanlon Gian-Marco Rignanese Shyam dwaraknath Joel Varley Kristin A.Persson Mark Asta Geoffroy Hautier Materials Sciences division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium department of Materials Science and Engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway Energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of Engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with density Functional Theory(dFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of dFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local dFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

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Pre-hCG variables associated with occurrence of ascites in IVF/ICSI patients at moderate risk of developing OHSS:A pilot investigation

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Open Journal of Obstetrics and Gynecology 2013年第1期3卷 13-20页

作者： Manuel Fernández-Sánchez Per broberg Goran Pettersson Cristiano Busso Antonio Pellicer Joan-Carles Arce Instituto Valenciano de Infertilidad(IVI)Sevilla SevillaSpain Biometrics Global Clinical&Non-Clinical R&DFerring Pharmaceuticals A/SCopenhagenDenmark Reproductive Health Global Clinical&Non-Clinical R&DFerring Pharmaceuticals A/SCopenhagenDenmark International Vaccine Institute(IVI)Valencia ValenciaSpain

Objective: To identify predictors of ascites collected prior to the hCG administration in patients undergoing IVF/ICSI treatment at moderate risk of developing moderate/severe ovarian hyperstimulation syndrome (OHSS), and, based on these predictors, develop a nomogram for estimation of the probability of presence of ascites. Methods and Materials: data were derived from 53 patients with 20 - 30 follicles ≥10 mmat end of stimulation. All patients received a single dose of hCG (250 mg) to trigger final follicular maturation when ≥2 follicles of ≥18 mmwere observed. Transvaginal ultrasound to measure ascites (total amount of peritoneal fluid ≥9 cm2inlithotomy position) was performed 2, 5 and 8 days after the hCG administration. Associations between clinical, sonographic and endocrinological variables recorded prior to the hCG administration and presence of ascites were analyzed by univariable and multivariable logistic regression. Results: Thirty-four patients (64%) had ultrasonic evidence of ascites. The multivariable analysis identified the total number of follicles [OR 1.29 (95% CI: 1.02 - 1.69, P = 0.043)], the ovarian volume [OR 1.05 (95% CI: 1.00 - 1.11, P = 0.047)] and BMI [OR 0.76 (95% CI: 0.56 - 0.99, P = 0.053)] as predictors of ascites (AUC = 0.825). A nomogram (PROFET) was designed with these three variables for individual prediction of the probability of development of ascites. Conclusions: This pilot investigation indicates that the risk of peritoneal fluid accumulation in IVF/ICSI patients at moderate risk of developing moderate/severe OHSS is influenced by the number of follicles and the ovarian volume on the day of hCG administration as well as the BMI.

关键词： Ascites IVF OHSS Ovarian Stimulation Prediction

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质量输运制作1.53μmdFB激光器

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半导体光电 1985年第3期 69-71页

作者： B.broberg 何兴仁

证明了用质量输运技术制作的1.53μm分布反馈(dFB)激光器。在室温连续工作时,器件获得了超过5mW/面的输出功率,并在26mA的最小阈值电流下实现了单纵模工作。在室温以5mW连续输出达1000小时后,无退化现象可观察。

关键词：激光器 mdFB 光激射器电子器件质量输运分布反馈单纵模横模激光模式

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持久性有机污染物(POPs)的监测:来自瑞典韦特恩湖的例子

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AMBIO－人类环境杂志 2001年第8期30卷 545-551页

作者： MnsJ.Lindell Gudrun Bremle Ola broberg Per Larsson 孙学飞韦特恩湖泊水保护学会隆德大学生态毒理学乌普萨拉大学湖泊学

位于瑞典南部的韦特恩湖是一个大的贫营养化湖泊,它具有高的水面与流域面积比率(大约为0.4)和60年的驻水时间。此湖结合了对大气POP污染的敏感性、对POPs影响的普通敏感性和较慢的浓度降低。提出了鱼体内PCBs和ddT从20世纪60年代一直到1... 详细信息

位于瑞典南部的韦特恩湖是一个大的贫营养化湖泊,它具有高的水面与流域面积比率(大约为0.4)和60年的驻水时间。此湖结合了对大气POP污染的敏感性、对POPs影响的普通敏感性和较慢的浓度降低。提出了鱼体内PCBs和ddT从20世纪60年代一直到1996年的时间系列,以及韦特恩湖沉积物中TCdd的数据,并和其它大湖泊进行了比较。有关北极红点鲑(Salvelinus salvelinus)体内POPs的长期数据集显示每年PCBs有大约5%,ddT有13%的减少。这些速度和其它研究相一致。也讨论了营养物质及其生物效应,以及影响具有长驻水时间的贫营养化湖泊命运的因素。我们提出贫营养的干净湖泊是对于监测生物区中POPs的重要生态系统。

关键词：持久性有机污染物 POPs 瑞典韦特恩湖水质监测

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紫绀型先天性心脏病成人患者的血液黏度及其与铁缺乏症、症状和运动耐量的关系

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世界核心医学期刊文摘（心脏病学分册） 2006年第12期2卷 52-页

作者： broberg C.S. Bax B.E. Okonko d.O. 黄浙勇 Adult Congenital Heart Centre Royal Brompton Hospital and National Heart Lung Institute London England United Kingdom Dr.

Objectives: This study sought to determine the relationship between blood viscosity and iron deficiency and their impact on symptoms and exercise function in adults with cyanotic congenital heart disease. Background: Iron deficiency is believed to raise whole blood viscosity in cyanotic congenital heart disease, although available data are inconsistent. Methods: Thirty-nine cyanotic adults were prospectively assessed for iron deficiency(transferrin saturation ≤5%), hyperviscosity symptoms, and exercise capacity. Same-day measurement of whole blood viscosity and hematocrit(Hct) adjusted viscosity(cells resuspended in autologous plasma to Hct of 45%) was performed at shear rates ranging from 0.277 s-1 to 128.5 s-1. Results: Viscosity did not differ between patients with iron deficiency(n=14) and those without(n=25). Whole blood viscosity correlated with Hct(r=0.63, pd r=0.84, pd blood cell size or iron indices. Hyperviscosity symptoms were independent of iron indices but directly correlated with increased Hct-adjusted viscosity(r=0.41, p=0.01). Exercise capacity did not differ in iron-deficient patients. However, peak oxygen consumption was higher in those with Hct ≥65%(12.6±3.4 ml/kg/m2 vs. 9.8±2.6 ml/kg/m2,mean±Sd, p=0.036) despite higher whole blood viscosity in these same individuals(pdeficiency is common in cyanotic adults but does not alter viscosity. Hyperviscosity symptoms are associated with a higher Hct-adjusted viscosity independent of cell size or iron stores. Higher Hct is associated with better exercise capacity. Further work to understand the origin of hyperviscosity symptoms is warranted.

关键词：运动耐量铁缺乏症血液黏度成人患者紫绀型先天性心脏病心脏先天畸形

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邂逅旧时光

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现代装饰（家居） 2016年第7期 62-69页

作者： broberg&Ridderstrle Carlos Jimnez Jrme Pereira Jonas Edvard Meena Muubs Valail dieter Nkuku Simon Trabuc Stephane Pigeon Sofie Refer Vicky Weiler Victor Vetterlein 伏平范嘉苑

不知从何时起,人们开始喜欢怀旧了。一部老电影的翻拍、一曲耳熟能详的老歌、一张泛黄的照片、一件充满历史印记的古旧物什都能引发怀旧的思绪。我也是一个喜欢怀旧的人,闲暇时,常常在午后的时光,在书房翻看旧照片、阅读旧书信,心底最... 详细信息

不知从何时起,人们开始喜欢怀旧了。一部老电影的翻拍、一曲耳熟能详的老歌、一张泛黄的照片、一件充满历史印记的古旧物什都能引发怀旧的思绪。我也是一个喜欢怀旧的人,闲暇时,常常在午后的时光,在书房翻看旧照片、阅读旧书信,心底最敏感的一处会被轻易地拨动,曾经的过往隔着时光,依稀尽在眼前,虽然,很多关于曾经的记忆都模糊了,但是总有那么一段日子、那么一群人,仅凭回忆中的一个半幅剪影剪影,就能轻而易取地唤醒你所有的记忆……

关键词：历史印记 Basket 给你段日天然材料 Round 食材球性灯控有室

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艾森门格综合征患者肺动脉血栓形成与左右心室功能不全和肺动脉血流速度减慢有关

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世界核心医学期刊文摘（心脏病学分册） 2007年第12期3卷 54-页

作者： broberg C.S. Ujita M. Prasad S. 黄欣 Adult Congenital Heart disease Centre Royal Brompton Hospital National Heart Lung Institute London England United Kingdom.Dr

目的:确定哪些因素与艾森门格综合征患者肺动脉血栓形成有关。背景:肺动脉血栓形成在艾森门格综合征患者中很常见,对其潜在的病理生理机制还知之甚少。方法:对成年艾森门格综合征患者进行CT肺动脉造影、心脏磁共振成像以及超声心动图检... 详细信息

目的:确定哪些因素与艾森门格综合征患者肺动脉血栓形成有关。背景:肺动脉血栓形成在艾森门格综合征患者中很常见,对其潜在的病理生理机制还知之甚少。方法:对成年艾森门格综合征患者进行CT肺动脉造影、心脏磁共振成像以及超声心动图检查,以测定心室功能、肺动脉大小和肺动脉血流速度。此外还进行高凝状态的筛查和血小板功能测定。

关键词：肺动脉艾森门格综合征血流速度血栓形成血栓栓塞右心室功能不全患者

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艾森门格综合征的临床表现、生存前景和死亡预测因素:一项联合的回顾性病例对照研究

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世界核心医学期刊文摘（心脏病学分册） 2006年第12期2卷 37-页

作者： diller G.-P. dimopoulos K. broberg C.S. M.A. Gatzoulis 刘少伟 Adult Congenital Heart Centre Centre for Pulmonary Hypertension Royal Brompton Hospital Sydney Street London SW3 6NP United Kingdom

Aims: To characterize contemporary Eisenmenger patients at a large centre for adult congenital heart disease, assess survival prospects, and identify predictors of death in this population. Methods and results: All Eisenmenger patients under follow-up at our centre since 2000(n=171, mean age 37±12 years) were included. To identify predictors of mortality, a case-control study was performed. data including symptoms, functional class, medication, laboratory, and electrocardiographic and echocardiographic parameters are presented. Iron deficiency was common and strongly related to phlebotomy(relative risk 4.1, Pd to arterial oxygen saturations in iron-replete patients(Pdeficient patients. during a median follow-up of 67 months,20 patients died. Survival at 40, 50, and 60 years of age was 94, 74, and 52%, respectively. When compared with healthy individuals,median survival was reduced by ～20 years in Eisenmenger patients and was worst in those with complex lesions. Predictors of mortality included functional class, signs of heart failure, history of clinical arrhythmia, QRS duration and QTc interval, and low serum albumin and potassium levels. Conclusion: despite good short-term prognosis, life expectancy is markedly reduced in Eisenmenger patients. Markers of heart failure and parameters associated with arrhythmia are of prognostic value in terms of mortality and may guide clinicians caring for Eisenmenger patients.

关键词：艾森门格综合征患者预测因素病例对照生存

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