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Speeding up the prediction of C-O cleavage through bond valence and charge on iron carbides

International Journal of Minerals,Metallurgy and Materials 2023年第10期30卷 2014-2024页

作者： Yurong He Kuan Lu Jinjia Liu Xinhua Gao Xiaotong Liu Yongwang Li Chunfang Huo james p.lewis Xiaodong Wen Ning Li Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Information Science&Technology UniversityBeijing 101400China State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering College of Chemistry and Chemical EngineeringNingxia UniversityYinchuan 750021China State Key Laboratory of Coal Conversion Institute of Coal ChemistryChinese Academy of SciencesTaiyuan 030001China National Energy Center for Coal to Liquids Synfuels China Co.Ltd.Beijing 101400China Hong Kong Quantum AI Laboratory Ltd.University of Hong KongHong Kong 999077China

The activation of CO on iron-based materials is a key elementary reaction for many chemical *** investigate CO adsorption and dissociation on a series of Fe,Fe_(3)C,Fe_(5)C_(2),and Fe_(2)C catalysts through density functional theory *** detect dramatically different performances for CO adsorption and activation on diverse surfaces and *** activation of CO is dependent on the local coordination of the molecule to the surface and on the bulk phase of the underlying *** bulk properties and the different local bonding environments lead to varying interactions between the adsorbed CO and the surface and thus yielding different activation levels of the C-O *** also examine the prediction of CO adsorption on different types of Fe-based catalysts by machine learning through linear regression *** combine the features originating from surfaces and bulk phases to enhance the prediction of the activation energies and perform eight different linear regressions utilizing the feature engineering of polynomial *** them,a ridge linear regression model with2nd-degree polynomial feature generation predicted the best CO activation energy with a mean absolute error of 0.269 eV.

关键词： adsorption CO activation iron carbides density functional theory

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Treating amyotrophic lateral sclerosis with allogeneic Schwann cell-derived exosomal vesicles: a case report

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Neural Regeneration Research 2025年第4期20卷 1207-1216页

作者： pascal J.Goldschmidt-Clermont Aisha Khan George Jimsheleishvili patricia Graham Adriana Brooks Risset Silvera Alexander J.p.Goldschmidt Damien D.pearse W.Dalton Dietrich Allan D.Levi james D.Guest Miller School of Medicine University of MiamiMiamiFLUSA Stem Cell Institute Miller School of MedicineUniversity of MiamiMiamiFLUSA The Miami project to Cure paralysis Miller School of MedicineUniversity of MiamiMiamiFLUSA Alzady International LLC MiamiFLUSA Neurological Surgery Miller School of MedicineUniversity of MiamiMiamiFLUSA

Schwann cells are essential for the maintenance and function of motor neurons,axonal networks,and the neuromuscular *** amyotrophic lateral sclerosis,where motor neuron function is progressively lost,Schwann cell function may also be ***,important signaling and potential trophic activities of Schwann cell-derived exosomal vesicles have been *** case report describes the treatment of a patient with advanced amyotrophic lateral sclerosis using serial intravenous infusions of allogeneic Schwann cell-derived exosomal vesicles,marking,to our knowledge,the first instance of such *** 81-year-old male patient presented with a 1.5-year history of rapidly progressive amyotrophic lateral *** initial diagnosis,the patient underwent a combination of generic riluzole,sodium phenylbutyrate for the treatment of amyotrophic lateral sclerosis,and *** patient volunteered to participate in an FDA-approved single-patient expanded access treatment and received weekly intravenous infusions of allogeneic Schwann cell-derived exosomal vesicles to potentially restore impaired Schwann cell and motor neuron *** confirmed that cultured Schwann cells obtained from the amyotrophic lateral sclerosis patient via sural nerve biopsy appeared impaired(senescent)and that exposure of the patient’s Schwann cells to allogeneic Schwann cell-derived exosomal vesicles,cultured expanded from a cadaver donor improved their growth capacity in *** a period of observation lasting 10 weeks,during which amyotrophic lateral sclerosis Functional Rating Scale-Revised and pulmonary function were regularly monitored,the patient received weekly consecutive infusions of 1.54×1012(×2),and then consecutive infusions of 7.5×1012(×6)allogeneic Schwann cell-derived exosomal vesicles diluted in 40 mL of Dulbecco’s phosphate-buffered *** of the infusions were associated with adverse events such as infusion reactions(allergic or otherwise)or

关键词： allogeneic amyotrophic lateral sclerosis exosomes infusion neuromuscular junction Schwann cell

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Metabolic checkpoints in neurodegenerative T helper 17（TH17） and neuroregenerative regulatory T(Treg) cells as new therapeutic targets for multiple sclerosis

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Neural Regeneration Research 2020年第2期15卷 267-269页

作者： Hongxing Shen james A. Bonner lewis Zhichang Shi Department of Radiation Oncology The University of Alabama at BirminghamBirminghamALUSA O'Neal Comprehensive Cancer Center The University of Alabama at BirminghamBirminghamALUSA Department of Microbiology The University of Alabama at BirminghamBirminghamALUSAProgram in ImmunologyThe University of Alabama at BirminghamBirminghamALUSA

The central nervous system (CNS) is an immune-privileged site with tightly-regulated immune responses, a concept proposed by Nobel Laureate Sir peter Medawar in 1960. Under physiological conditions, only a few T lymph... 详细信息

关键词： Metabolic checkpoints multiple sclerosis CNS

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Lectures on Hodge Theory and Algebraic Cycles

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Communications in Mathematics and Statistics 2016年第2期4卷 93-188页

作者： james D.lewis University of Alberta 632 Central Academic BuildingEdmontonAB T6G 2G1Canada

Notes for a mini course at the University of Science and Technology ofChina in Hefei,China,June 23-July 12,2014.

关键词： Chow group Hodge theory Algebraic cycle Regulator Delignecohomology Beilinson-Hodge conjecture Abel-Jacobi map Bloch-Beilinsonfiltration

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二氧化钛(TiO2)表面能的理论研究

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高等学校化学学报 2008年第4期29卷 824-826页

作者：魏志钢张红星李前树 lewis james p. 吉林大学理论化学研究所理论化学计算国家重点实验室长春130023 北京理工大学化工与材料学院北京100081 Department of physics and Astronomy Brigham Young UniversityProvoUT 84602USA

用密度泛函理论和虚拟原子轨道方法对二氧化钛-金红石(TiO2)(110)表面的表面能进行了理论计算.结果表明,二氧化钛的表面能与表面缺陷的百分率相关.完整的表面具有最低的表面能,表面能随着表面缺陷百分率的增大而升高,这与自然环境下二... 详细信息

用密度泛函理论和虚拟原子轨道方法对二氧化钛-金红石(TiO2)(110)表面的表面能进行了理论计算.结果表明,二氧化钛的表面能与表面缺陷的百分率相关.完整的表面具有最低的表面能,表面能随着表面缺陷百分率的增大而升高,这与自然环境下二氧化钛-金红石(TiO2)具有规整的(110)表面一致.在光催化实验中利用二氧化钛表面的缺陷作催化剂需要考虑到表面的稳定性.另一方面,在完整的表面五配位Ti4+上填加氧原子与表面作用时,表面能起初变化很小,直到50%的五配位Ti4+被填充后表面能才开始升高.

关键词：二氧化钛-金红石(TiO2)(110)表面表面能缺陷表面火球程序

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Combined risk modelling approach to identify the optimal carotid revascularisation approach

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Stroke & Vascular Neurology 2021年第3期6卷 476-482,I0080-I0084页

作者： james Francis Burke lewis B Morgenstern Nicholas H Osborne Rodney A Hayward Neurology University of Michigan Michigan MedicineAnn ArborMichiganUSA Vascular Surgery Univerity of Michigan MedicineAnn ArborMichiganUSA Internal Medicine University of Michigan Michigan MedicineAnn ArborMichiganUSA

Background Carotid endarterectomy(CEA)results in fewer perioperative strokes,but more myocardial infarctions(MI)than carotid artery stenting(CAS).We explored a combined modelling approach that stratifies patients by baseline stroke and *** Baseline registry-based risk models for perioperative stroke and MI were identified via literature *** then selected treatment risk models in the Carotid Revascularisation Stenting versus Endarterectomy(CREST)trial by serially adding covariates(baseline risk,treatment(CEA vs CAS),treatment-risk interaction and age-treatment interaction terms).Treatment risk models were externally validated using data from the Society for Vascular Surgery(SVS)Vascular Quality Initiative(VQI)CEA and carotid stenting registries and treatment models were recalibrated to the SVS-VQI *** net benefit was estimated by summing the predicted stroke and MI risk differences with CEA versus *** perioperative treatment models had moderate predictiveness(c-statistic 0.69 for stroke and 0.68 for MI)and reasonable calibration across the risk spectrum for both stroke and MI within *** external validation in SVS-VQI,predictiveness was substantially reduced(c-statistic 0.61 for stroke and 0.54 for MI)and models substantially overpredicted *** patients(86.7%)were predicted to have net benefit from CEA in CREST(97.0%of symptomatic patients vs 75%of asymptomatic patients).Discussion A combined modelling approach that separates risk elements has potential to inform optimal ***,our current approach is not ready for clinical *** data support guidelines that suggest that CEA should be the preferred revascularisation modality in most patients with symptomatic carotid stenosis.

关键词： carotid Surgery optimal

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二氧化钛(TiO_2)表面上水分解反应的理论研究

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高等学校化学学报 2007年第2期28卷 350-351页

作者：魏志钢李前树张红星 lewis james p. 吉林大学理论化学研究所理论化学计算国家重点实验室长春130023 北京理工大学化工与材料学院北京100081 伯明翰姆.扬大学物理天文学系犹他84602

Density functional theory and pseudopotential method were employed to investigate one water molecule decomposition on perfect TiO2 rutile(110) *** we build up a surface,which is large enough to simulate this reaction as under the real *** we put a water molecule on the top of one five-fold-coordinate Ti atom on the surface as the reactant;we put two OH radicals at the corresponding position of the surface as the *** last we simulate the reaction from the reactant to the product to get the reaction free energy,which is about 15.562 kJ/*** free energy can fit well with the experimental results.

关键词：二氧化钛-金红石(TiO2)表面水分解火球程序

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Compressing local atomic neighbourhood descriptors

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npj Computational Materials 2022年第1期8卷 1593-1605页

作者： james p.Darby james R.Kermode Gábor Csányi Engineering Dept University of CambridgeTrumpington StCambridgeCB21PZUK Warwick Centre for predictive Modelling School of EngineeringUniversity of WarwickCoventryCV47ALUK

Many atomic descriptors are currently limited by their unfavourable scaling with the number of chemical elements S *** length of body-ordered descriptors,such as the SOAp power spectrum(3-body)and the(ACE)(multiple body-orders),scales as(NS)^(ν)whereν+1 is the body-order and N is the number of radial basis functions used in the density *** introduce two distinct approaches which can be used to overcome this scaling for the SOAp power ***,we show that the power spectrum is amenable to lossless compression with respect to both S and N,so that the descriptor length can be reduced from O(N^(2)S^(2))to O(NS).Secondly,we introduce a generalised SOAp kernel,where compression is achieved through the use of the total,element agnostic density,in combination with radial *** ideas used in the generalised kernel are equally applicably to any other body-ordered descriptors and we demonstrate this for the(ACSF).

关键词： SOAp scaling kernel

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Adiponectin signalling in bone homeostasis,with age and in disease

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Bone Research 2021年第1期9卷 15-25页

作者： Jonathan W.lewis james R.Edwards Amy J.Naylor Helen M.McGettrick Rheumatology Research Group Institute of Inflammation and AgeingUniversity of BirminghamBirmingham B152TTUK Ageing&Regeneration Research Group Botnar Research CentreUniversity of OxfordOxford OX37LDUK

Adiponectin is the most abundant circulating adipokine and is primarily involved in glucose metabolism and insulin *** the bone,osteoblasts and osteoclasts express the adiponectin receptors,however,there are conflicting reports on the effects of adiponectin on bone formation and *** studies have shown a pro-osteogenic role for adiponectin in in vivo murine models and in vitro:with increased osteoblast differentiation and activity,alongside lower levels of ***,human studies often demonstrate an inverse relationship between adiponectin concentration and bone ***,the presence of multiple isoforms of adiponectin and multiple receptor subtypes has the potential to lead to more complex signalling and functional *** such,we still do not fully understand the importance of the adiponectin signalling pathway in regulating bone homeostasis and repair in health,with age and in *** this review,we explore our current understanding of adiponectin bioactivity in the bone;the significance of its different isoforms;and how adiponectin biology is altered in ***,furthering our understanding of adiponectin regulation of bone biology is key to developing pharmacological and non-pharmacological(lifestyle)interventions that target adiponectin signalling to boost bone growth and repair in healthy ageing,following injury or in disease.

关键词： homeostasis metabolism consequences

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Implications of nitrogen phloem loading for carbon metabolism and transport during Arabidopsis development

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Journal of Integrative plant Biology 2017年第6期59卷 409-421页

作者： james p. Santiago Mechthild Tegeder School of Biological Sciences and Molecular plant Sciences Graduate program Washington State University Pullman Washington 99164 USA

Metabolite transport processes and primary metabolism are highly interconnected. This study exam- ined the importance of source-to-sink nitrogen partition- ing, and associated nitrogen metabolism for carbon capture, transport and usage. Specifically, Arabidopsis aap8 （AMINO ACID pERMEASE 8） mutant lines were analyzed to resolve the consequences of reduced amino acid phloem loading for source leaf carbon metabolism, sucrose phloem transport and sink development during vegetative and reproductive growth phase. Results showed that decreased amino acid transport had a negative effect on sink development of aap8 lines throughout the life cycle, leading to an overall decrease in plant biomass. During vegetative stage, photosynthe- sis and carbohydrate levels were decreased in aap8 leaves, while expression of carbon metabolism and transport genes, as well as sucrose phloem transport were not affected despite reduced sink strength. However, when aap8 plants transitioned to reproductive phase, carbon fixation and assimilation as well as sucrose partitioning to siliques were strongly decreased. Overall, this work demonstrates that phloem loading of nitrogen has varying implications for carbon fixation, assimilation and source-to-sink allocation depending on plant growth stage. It further suggests alterations in source-sink relationships, and regulation of carbon metabolism and transport by sink strength in a development-dependent manner.

关键词： William J. Lucas, University of California, Davis, USA Received Feb. 25, 2017 Accepted Mar. 9, 2017 Online on Mar. 14,2017

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