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MRCI potential energy curves and analytical potential energy functions for the X^2Σ^+ and ~2Π states of bo molecule

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Chinese Optics Letters 2009年第8期7卷 663-666页

作者：王新强杨传路苏涛白凤娟王美山 Department of Physics and Electronic Engineering Ludong University

The potential energy curves （PECs） of bo molecule, including ∑^＋and ∏ symmetries with doublet spin multiplicities, are obtained employing multi-reference configuration interaction （MRCI） method and Dunning＇s correlation consistent basis sets. The analytical potential energy functions （APEFs） are fitted using the Murrell-Sorbie （MS） function and the least square method. Based on the PECs, the spectroscopic constants of the states have been determined and compared with the theoretical and experimental results available to affirm the accuracy and liability of the calculations. The root-mean-square （RMS） errors between the fitted results and the ab initio values are too little in comparison with the chemical accuracy （349.755 cm^-1）. It is shown that the present APEFs are accurate and can display the interaction between the atoms well. The present APEFs can be used to construct more complicated APEF or do some dynamic investigations.

关键词： MRCI potential energy curves and analytical potential energy functions for the X~2 states of bo molecule and bo

Differential diagnosis in inflammatory bowel disease colitis:State of the art and future perspectives

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World Journal of Gastroenterology 2015年第1期21卷 21-46页

作者： Gian Eugenio Tontini Maurizio Vecchi Luca Pastorelli Markus F Neurath Helmut Neumann Gastroenterology and Digestive Endoscopy Unit IRCCS Policlinico San Donato20097 San Donato MilaneseItaly Department of Medicine I University of Erlangen-Nuremberg91054 ErlangenGermany Department of Biomedical Sciences for Health University of Milan20122 MilanoItaly

Distinction between Crohn's disease of the colonrectum and ulcerative colitis or inflammatory bowel disease(IBD) type unclassified can be of pivotal importance for a tailored clinical management,as each entity often involves specific therapeutic strategies and prognosis.Nonetheless,no gold standard is available and the uncertainty of diagnosis may frequently lead to misclassification or repeated examinations.Hence,we have performed a literature search to address the problem of differential diagnosis in IBD colitis,revised current and emerging diagnostic tools and refined disease classification strategies.Nowadays,the differential diagnosis is an untangled issue,and the proper diagnosis cannot be reached in up to 10% of patients presenting with IBD colitis.This topic is receiving emerging attention,as medical therapies,surgical approaches and leading prognostic outcomes require more and more disease-specific strategies in IBD patients.The optimization of standard diagnostic approaches based on clinical features,biomarkers,radiology,endoscopy and histopathology appears to provide only marginal benefits.Conversely,emerging diagnostic techniques in the field of gastrointestinal endoscopy,molecular pathology,genetics,epigenetics,metabolomics and proteomics have already shown promising results.Novel advanced endoscopic imaging techniques and biomarkers can shed new light for the differential diagnosis of IBD,better reflecting diverse disease behaviors based on specific pathogenic pathways.

关键词： Crohn’s disease Ulcerative colitis Inflammatory bo

Further study of sources of the imported cobalt-blue pigment used on Jingdezhen porcelain from late 13 to early 15 centuries

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Science China(Technological Sciences) 2008年第3期51卷 249-259页

作者： DU Feng1 & SU BaoRu2 1 Institute of Chemistry & Molecular Engineering, Qingdao University of Science & Technology, Qingdao 266000, China 2 College of Information Science Technology, Qingdao University of Science & Technology, Qingdao 266000, China Institute of Chemistry & Molecular Engineering Qingdao University of Science & Technology Qingdao China College of Information Science Technology Qingdao University of Science & Technology Qingdao China

Based on the conclusion of modern scientific analysis: the cobalt-blue pigment applied on Jingdezhen official porcelain during Yuan Dynasty and prior to Xuande reign of Ming Dynasty (1271―1425) contains high iron and low manganese con- tents, and the cobalt during Xuande and after Xuande periods (after 1426) of Ming Dynasty contains high manganese and low iron contents, in combination with the traditional archaeological method, the related historical textual records were in- vestigated and analyzed, the imported cobalt employed on Jingdezhen official porcelain was studied comprehensively, systematically and logically. In fact, 'Su Ma Li Qing' (Samarra-blue) and 'Su bo Ni Qing' (Sumatra-blue) are definitely different cobalt ores originated in different places, because of their very similar translitera- tions in Chinese, the confusion has appeared in ancient books for more than 400 years, which considered 'Su Ma Li Qing' and 'Su bo Ni Qing' as the same co- balt-blue pigment. In this article the mistake was corrected, the possible producing places and the approximate eras of the two pigments imported to China and used at Jingdezhen were also suggested.

关键词： imported cobalt-blue pigments employed on official blue-and-white porcelain Yuan Dynasty early Ming Dy- nasty Mn/Fe content ratio Su Ma Li Qing (Samarra-blue) Su bo Ni Qing (Sumatra-blue) scientific archae- ological research transliteration

Variational transition state theory study of the reactions Li+HF and Li+HCl on the bo potential energy surfaces

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Chinese Journal of Chemistry 1991年第5期9卷 393-398页

作者： YANG Yu-Wei JU Guan-Zhi DENG Cong-Hao Chemistry Department Theoretical Chemistry LaboratoryShandong UniversityJinan 250100

Variational transition state theory is used to study the kinetics of the reactions Li+HF and Li+HCl on the bo potential energy surfaces, fitted to ab initio values by Lagana et al. The saddle point, the location of generalized transition state and other kinetic features on the bottleneck of the po- tential energy surface are obtained. We point out that the location of generalized transition state tends to the direction in which the two atoms with larger reduced mass separate off. It can be determined whether a potential energy surface is accurate or not by a fine analysis of its bottleneck region and a comparison of kinetic calculation with experimental result. This is helpful for building a more accurate potential energy surface.

关键词： Li Variational transition state theory study of the reactions Li+HF and Li+HCl on the bo potential energy surfaces bo CVT HF HCI HCl

AUTOMATICAL MESHING TECHNIQUE USED IN THE MIXED FEN FOR STRESS ANALYSIS OF REINFORCED CONICAL BRANCH PIPE JUNCTIONS

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Applied Mathematics and Mechanics(English Edition) 1982年第5期3卷 667-674页

作者：徐次达刘永仁李雪春 Tongji University Department of Mathematics and Mechanics Shanghai

In this paper the use of the mixed finite element method forstress analysis of reinforced conical branch pipe junctionssubjected to internal water pressure is presented,branchpipe junction being considered as an intersection body oftwo thin conical shells.For the purpose of computing alarge number of branch pipe junctions with different geome-trical varieties,an automatical meshing routine has beenput up in the mixed FEM program with 3 geometrical parame-ters of the junctions to be varied,i.e.,the angle includedbetween axes of the main pipe and the branch pipe,the thick-ness of the wall of the shell and that of the reinforcingpad and the ratio of diameters of the branch pipe to thatof the main pipe.The computer program has been providedfunctions to distinguish 8 kinds of different meshes and12 sorts of elements,and to lay automatically coordinatesof nodes as well as different boundary conditions of ele-ments.In this way,stress analyses of 101 junctions havebeen carried out and results of computations ar

关键词： AUTOMATICAL MESHING TECHNIQUE USED IN THE MIXED FEN FOR STRESS ANALYSIS OF REINFORCED CONICAL BRANCH PIPE JUNCTIONS bo

INSERTION OF PTC-GENERATED DICHLOROCARBENE INTO C-B bo ND.A FACILE SYNTHESIS OF KETONES FROM ALKENES VIA ORGANOboRATES

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Chinese Chemical Letters 1993年第6期4卷 471-474页

作者： De Jie ZHAO Tian Yi KE Chang Mei KE Zi Xing SHAN Chemistry Department,Wuhan University,Wuhan 430072

The insertion of dichlorocarbene generated from chloroform by Phase Transfer Catalysis(PTC)into carbon-boron bond of dialkylborate anions 3,obtained by method A and B,resulted in the formation of the inter- mediates 5... 详细信息

关键词： CI INSERTION OF PTC-GENERATED DICHLOROCARBENE INTO C-B bo ND.A FACILE SYNTHESIS OF KETONES FROM ALKENES VIA ORGANOboRATES PTC CHC TEBA OH bo ND VIA

Immunosuppressive therapies for inflammatory bowel disease

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World Journal of Gastroenterology 2014年第12期20卷 3146-3152页

作者： Talia Zenlea Mark A Peppercorn Center for Women’s Gastrointestinal Medicine The Women’s Medicine CollaborativeAlpert Medical SchoolBrown University Division of Gastroenterology Beth Israel Deaconess Medical CenterHarvard Medical SchoolBoston

Inflammatory bowel disease(IBD)is comprised of Crohn’s disease and ulcerative colitis,both chronic inflammatory intestinal disorders of unknown etiology characterized by a waxing and waning clinical course.For many years,the drug therapy was limited to sulfasalazine and related aminosalicylates,corticosteroids and antibiotics.Studies suggesting that the pathophysiology of these disorders relates to a disregulated,overactive immune response to indigenous bacteria have led to the increasing importance of immunosuppressive drugs for the therapy of IBD.This review details the mechanisms of action,clinical efficacy,and adverse effects of these agents.

关键词： Crohn’s disease Ulcerative colitis Inflammatory bo

CNOOC Eyes Refining in Shandong

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China Chemical Reporter 2009年第27期20卷 8-8页

51% stake in HaihuaChina National Offshore Oil Corp (CNOOC),which is keen to realign the local refineries inShandong province, announced on September7th it has acquired a 51% stake inShandong Haihua Group (Haihua), thereafterbecoming a controlling shareholder.By doing so, CNOOC gained 5 million t/arefining capacity and a license for the whole-

关键词： Shandong stake license gained refinery refining bo

基于Stacking学习的地区工业经济预测模型研究——以新疆为例

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现代营销（下） 2023年第7期 95-97页

作者：闵春磊新疆财经大学统计与数据科学学院新疆乌鲁木齐830012

基于机器学习的数据分析方法被用来解决经济和社会发展中的问题,并被广泛应用于商业、金融和工业等各个领域。本文通过收集新疆工业部门经济水平的数据进行研究分析,选取2001年2月至2023年2月新疆地区相关指标数据作为样本数据,以工业... 详细信息

基于机器学习的数据分析方法被用来解决经济和社会发展中的问题,并被广泛应用于商业、金融和工业等各个领域。本文通过收集新疆工业部门经济水平的数据进行研究分析,选取2001年2月至2023年2月新疆地区相关指标数据作为样本数据,以工业增加值增长速度(Y,单位:%)作为研究对象,分别使用贝叶斯优化(bo)、粒子群优化(PSO)以及麻雀搜索算法(SSA),对GBDT、RFR、LightGBM、Adaboost、XGboost和Catboost算法的预测模型镜像参数调优。使用SHAP库对特征变量进行量化分析,使用精度最高的四个回归模型搭建二层Stacking预测模型,对新疆工业增加值进行预测。结果表明,预测性能表现最优的是基回归器为GBDT算法、XGboost、RFR算法、SVR算法,元回归器为Ridge回归模型、基回归器个数以及元回归器的选择,都会影响Stacking集成预测模型的预测性能。

关键词：工业增加值 bo PSO:SSA:集成学习模型优化