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Exchange-correlation functionals for band gaps of solids:benchmark,reparametrization and machine learning

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npj Computational Materials 2020年第1期6卷 869-885页

作者： Pedro borlido Jonathan Schmidt Ahmad W.Huran fabien Tran Miguel A.l.Marques Silvana botti Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743 JenaGermany Institut für Physik Martin-Luther-Universität Halle-Wittenberg06099 HalleGermany Institute of Materials Chemistry Vienna University of TechnologyGetreidemarkt 9/165-TC1060 ViennaAustria

We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of ***,we use the large materials data set that we have recently proposed to benchmark 21 different functionals,with a particular focus on approximations of the meta-generalized-gradient *** these data with the results for 12 functionals in our previous work,we can analyze in detail the characteristics of each approximation and identify its strong and/or weak *** confirming that mbJ,HlE16 and HSE06 are the most accurate functionals for band gap calculations,we reveal several other interesting functionals,chief among which are the local Slater potential approximation,the GGA AK13lDA,and the meta-GGAs HlE17 and *** also compare the computational efficiency of these different *** on these data,we investigate the potential for improvement of a promising subset of functionals by varying their internal *** identified optimal parameters yield a family of functionals fitted for the calculation of band ***,we demonstrate how to train machine learning models for accurate band gap prediction,using as input structural and composition data,as well as approximate band gaps obtained from density-functional theory.

关键词： theory functionals solids

An Update on Abscisic Acid Signaling in Plants and More

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Molecular Plant 2008年第2期1卷 198-217页

作者： Aleksandra Wasilewsk.a Florina Vlad Caroline Sirichandra Yulia Redko fabien Jammes Christiane Valon Nicolas Frei dit Frey Jeffrey leung Institut des Sciences du Vegetal Centre National de la Recherche Scientifique UPR 23551 Avenue de la Terrasse Bat. 23 91190 Gif-sur-Yvette France CNRS UPR9073 Institut de Biologie Physico-Chimique 13 rue Pierre et Marie Curie 75005 Paris France laboratoire Signalisation et Regulation Coordonnee du Metabolisme Carbone et Azote Institut de Biotechnologie des Plantes (UMR8618) Universite Paris-Sud F-91405 Orsay Cedex France

The mode of abscisic acid （AbA） action, and its relations to drought adaptive responses in particular, has been a captivating area of plant hormone research for much over a decade. The hormone triggers stomatal closure to limit water loss through transpiration, as well as mobilizes a battery of genes that presumably serve to protect the cells from the ensuing oxidative damage in prolonged stress. The signaling network orchestrating these various responses is, however, highly complex. This review summarizes several significant advances made within the last few years. The biosynthetic pathway of the hormone is now almost completely elucidated, with the latest identification of the AbA4 gene encoding a neoxanthin synthase, which seems essential for de novo AbA biosynthesis during water stress. This leads to the interesting question on how AbA is then delivered to perception sites. In this respect, regulated transport has attracted renewed focus by the unexpected finding of a shoot-to-root translocation of AbA during drought response, and at the cellular level, by the identification of a b-galactosidase that releases biologically active AbA from inactive AbA-glucose ester. Surprising candidate AbA receptors were also identified in the form of the Flowering Time Control Protein A （FCA） and the Chloroplastic Magnesium Protoporphyrin-IX Chelatase H subunit （CHlH） in chloroplast-nucleus communication, both of which have been shown to bind AbA in vitro. On the other hand, the protein（s） corresponding to the physiologically detectable cell-surface AbA receptor（s） is （are） still not known with certainty. Genetic and physiological studies based on the guard cell have reinforced the central importance of reversible phosphorylation in modulating rapid AbA responses. Sucrose Non-Fermenting Related Kinases （SnRK）, Calcium-Dependent Protein Kinases （CDPK）, Protein Phosphatases （PP） of the 2C and 2A classes figure as prominent regulators in this single-cell model. Identifying their d

关键词： AbSCISIC acid PlANT hormones ADAPTATION (biology) TRANSPIRATION of plants bIOSYNTHESIS

Assessment of Nurses’ Knowledge in the Implementation of the Principles of Asepsis in the Hospital Environment

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Open Journal of Nursing 2022年第12期12卷 842-853页

作者： Emmanuel Gasaba Vestine Niyonkuru le béni bugingo Thomas Zimurinda fabien bimenyimana Jean Népomuscène Ntirabampa Marguerite Ndikumana bosco Ntiranyibagira Eric Manirambona Nathanaël Sindayigaya Faculty of Health Sciences Hope Africa University BI-Bujumbura Burundi

Introduction: Aseptic procedures are undertaken by nurses in the general ward. The lack of nurse’s aseptic techniques in clinical setting result to patients or healthcare expositions to hospital-acquired infections which are most of the time caused by lack of knowledge or ignorance of implementing the principles of aseptic technique. This study aims to assess nurses’ knowledge and the possible barriers in the implementation of the principles of asepsis in healthcare setting. Methods: A cross-sectional study design was used to assess the nurses’ knowledge and the possible barriers for implementing principles of asepsis in healthcare setting among. The study was carried out at Clinique Van Norm (CVN), a free Methodist Church related institution located in the north District of bujumbura city in burundi, from October to November, 2021 among nurses who work within three services of the clinic (Gynecology and Obstetrics, Pediatric and Operating room). A convenience sampling method was used to invite all nurses (44) working in the 3 services of CVN to participate in our study. A self-report method involving questionnaire completion with three components addressing demographic data, participants’ knowledge and barriers to implement the principles of asepsis was used to collect data which were later on analyzed by SPSS version 21. Results: Research findings show a significant participant’s poor knowledge on principles of asepsis in the hospital as for almost variables used to assess their knowledge, they scored less than 50% except for the time of using sterile gloves in which most of the participants (71.4%) said that they do use sterile gloves when indwelling urinary catheters, labor and delivery, newborn care, wound dressing or suturing, or any time handling aseptic equipment, inserting nasogastric feeding tube... In addition, participants argued that they know the principles of asepsis (57.1%), however, only 14.3% of them were able to list at least 5 of the principles o

关键词： Asepsis Principles of Asepsis Nurses Knowledge

Design of Watertight barriers for Retention Ponds of Cyanide Using Sludge from Water Purification Station （Ziga）

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材料科学与工程（中英文b版） 2014年第6期4卷 186-193页

作者： David Y.K. Toguyeni fabien Yonli laboratoire de Physique et Chimie de l 'Environnement (lPCE) UniversitO de Ouagadougou Burkina Faso

Characterization of Two Different Stumps of <i>Spirulina platensis</i>Drying: Assessment of Water Transport Coefficient

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Food and Nutrition Sciences 2015年第15期6卷 1437-1449页

作者： Eloi Salmwendé Tiendrebeogo Alfa Oumar Dissa fabien Cherblanc Issakha Youm Jean-Claude bé net Aboubacar Compaoré Jean Koulidiati laboratoire de Physique et de Chimie de l’environnement (lPCE) Universit&eacute de Ouagadougou Oua-gadougou Burkina Faso laboratoire de Mé canique et gé nie Civil (lMGC) CNRS Universit&eacute de Montpellier Montpellier France Centre de Recherchesur les Energies Renouvelables (CERER) Universit&eacute Cheick Anta Diop Dakar S&eacute né gal

The sorption behaviour and water transport mechanisms inside Spirulina platensis samples were experimentally analysed during isothermal drying at 25℃ and 50℃. Two different products grown in semi-industrial farms from burkina Faso and France with initial water contents respectively of the range from 2.73 kg w /kg dm to 3.12 kg w /kg dm were characterized. A novel procedure has been developed to determine the water content profiles inside samples during isothermal drying. At both temperatures, experimental results underlined that the physical properties of Spirulina are not sensitive to the geographical origin, burkina-Faso or France. To keep Spirulina at an water activity below 0.6 in order to preserve it from micro-organisms development, sorption isotherm curves show that a sufficient requirement is to lower the water content until an upper limit of w = 0.075 db. The evolution of water transport coefficient as a function of water content highlights a monotonous exponential dependence with a transport coefficient ranging from 1.70 × 10–10 to 94 × 10–10 m2/s. The contribution of solid phase shrinkage to the transport of water is negligible for the last drying steps.

关键词： i>Spirulina platensis Isotherm Desorption Stump Water Content Water Transport Coefficient

bIERMER’s Disease: About 4 Cases Diagnosed at Regional University Hospital of Ouahigouya (Chur/Ohg) and literature Review

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Open Journal of Gastroenterology 2024年第9期14卷 322-329页

作者： Zanga Damien Ouattara Stève léonce Zoungrana Saïdou Santi Emeline Agathe Carama fabien Dembele bafima Désiré Diarra Alain bougouma Department of Gastroenteroly Ouahigouya Regional University Hospital Ouahigouya Burkina Faso Department of Neurology Bogodogo University Hospital Ouagadougou Burkina Faso Department of Gastroenterology Yalgado Oudraogo University Hospital Center Ouagadougou Burkina Faso

Megaloblastic pernicious anemia is an autoimmune disorder, considered rare in African context. The objective of this study was to report four clinical cases collected at the CHUR/OHG, and to review the literature. The study population consisted of two men and two women. The clinical manifestations were mainly neurological and hematological. The neurological signs were mainly paresthesia. One patient presented memory problems. On the biological level, macrocytic anemia and vitamin b12 deficiency were reported in two cases prior to treatment while the other two without serological assay of vitamin b12 were put on trial treatment. Anti-intrinsic factor antibodies were positive in three patients. The Schilling test was not used. Upper gastrointestinal endoscopy revealed atrophic fundic gastritis in all four patients who received treatment through intramuscular injection of hydroxocobalamin (vitamin b12). The evolution was favorable after one month of treatment in all cases. The literature review is dominated by clinical case reports, the largest cohorts of which are from the Maghreb.

关键词： Anemia Pernicious Megaloblastic Vitamin b12

8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases

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Acta Pharmaceutica Sinica b 2023年第5期13卷 2152-2175页

作者： Damijan Knez Daniel Diez-Iriepa Mourad Chioua Andrea Gottinger Milica Denic fabien Chantegreil Florian Nachon Xavier brazzolotto Anna Skrzypczak-Wiercioch Ane Meden Anja Pilar Janko Kos Simon akelj Jure Stojan Kinga Saat Julia Serrano Ana Patricia Fernández Aitana Sánchez-García Ricardo Martínez-Murillo Claudia binda Francisco lópez-Muoz Stanislav Gobec JoséMarco-Contelles University of ljubljana Faculty of PharmacyLjubljana 1000Slovenia laboratory of Medicinal Chemistry(Institute of Organic Chemistry CSIC)Madrid 28006Spain Departamento de Química Orgánicay Química Inorgánica Alcaláde HenaresMadrid 28871Spain Department of biology and biotechnology University of PaviaPavia 27100Italy Département de Toxicologie et Risques Chimiques Institut de Recherche Biomédicale des ArméesParis 91220France Department of Animal Anatomy and Preclinical Sciences University Centre of Veterinary Medicine JU-UAUniversity of Agriculture in KrakowKrakow 30-059Poland Institute of biochemistry Faculty of MedicineUniversity of LjubljanaLjubljana 1000Slovenia Department of Pharmacodynamics Chair of PharmacodynamicsFaculty of PharmacyJagiellonian University Medical CollegeKrakow 30-688Poland Department of Translational Neurobiology Neurovascular Research GroupCajal Institute(CSIC)Madrid 28002Spain biotechnology and Vegetal biology Department Escuela Técnica Superior de Ingeniería AgronómicaAlimentaria y de BiosistemasUniversidad Politécnica de MadridMadrid 28040Spain Faculty of Health Camilo JoséCela University of Madrid(UCJC)Neuropsychopharmacology Unit“Hospital 12 de Octubre”Research InstituteMadrid 28692Spain

We describe the development of quinolylnitrones(QNs)as multifunctional ligands inhibiting cholinesterases(ChEs:acetylcholinesterase and butyrylcholinesterase—h bChE)and monoamine oxidases(hMAO-A/b)for the therapy of neurodegenerative *** identified QN 19,a simple,low molecular weight nitrone,that is readily synthesized from commercially available *** 19 has no typical pharmacophoric element to suggest ChE or MAO inhibition,yet unexpectedly showed potent inhibition of h bChE(IC50=1.06±0.31 nmol/l)and h MAO-b(IC_(50)=4.46±0.18μmol/l).The crystal structures of 19 with hbChE and hMAO-b provided the structural basis for potent binding,which was further studied by enzyme *** 19 acted as a free radical scavenger and biometal chelator,crossed the blood—brain barrier,was not cytotoxic,and showed neuroprotective properties in a 6-hydroxydopamine cell model of Parkinson's *** addition,in vivo studies showed the anti-amnesic effect of 19 in the scopolamine-induced mouse model of AD without adverse effects on motoric function and ***,chronic treatment of double transgenic APPswe-PS1δE9 mice with 19 reduced amyloid plaque load in the hippocampus and cortex of female mice,underscoring the disease-modifying effect of QN 19.

关键词： Quinolylnitrone butyrylcholinesterase Monoamine oxidase b Alzheimer's disease Multifunctional ligands 6-Hydroxydopamine model Passive avoidance task Novel object recognition

Psycho-Emotional Aspects and Risk Factors Associated with the Onerous Nature of Retirement Concerning Civil Servants within the Public Administration in Parakou (benin)

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Open Journal of Psychiatry 2016年第2期6卷 143-150页

作者： Anselme Djidonou Tchégnonsi Francis Tognon Ahoya Christophe fabien Gounongbé Thierry Adoukonou Elie Iréti Nethania Ataïgba Houédénou brice Thierry Hounlèlou Prosper Gandaho benjamin Fayomi Simon Ayélèroun Akpona Faculty of Medicine University of Parakou Parakou Benin Faculty of Health Science University of Abomey Calavi Abomey Calavi Benin

background: In 20% of cases, retirement is experienced as a life event with risk of isolation and loneliness. The objective is to study the psycho-emotional aspects and risk factors associated with civil servants onerous retirement. Methods: It was a descriptive and cross-sectional study which involved 233 pensioners met at the Public Treasury’s Revenue Office in Parakou from June 1 to August 30, 2013. Data were collected through an interview on vulnerability criteria, and Hamilton Depression Rating Scale was used in assessing both anxiety level and depressed mood. Results: Pensioners’ average age was 61.1 ± 6.7 years. Males aged 50 to 60 years represented 47.2%. Following the announcement of retirement, 88.9% had feelings of fear, and 75.8% showed moderate to severe anxiety prevalence of which 88.2% were females and 73.9% males. The distribution according to professional categories was as follow: A (77.3%);b (72.6%);C (69.2%);(85.5%);E (85.7%). Retirement risk factors were: dependants (73.1%), age-related disorders (40.3%), lack of health insurance coverage (24.6%) resulting in a depressed mood (36%) strongly associated with a feeling of family and social abandon (87.8% P = 0.02). Conclusion: Depending on job onerousness in each professional category and associated psycho-social risk factors, it is important to implement an adequate action plan in view of promoting pensioners mental health.

关键词： Retirement Anxiety Onerousness Vulnerability Mental Health

Hepatitis b virus in tenofovir-naive Chinese patients with chronic hepatitis b contains no mutation of rtA194T conferring a reduced tenofovir susceptibility

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Chinese Medical Journal 2009年第13期122卷 1585-1586页

作者： lIU Yan WANG Chun-mei CHENG Jun lIANG Zhao-ling ZHONG Yan-wei REN Xiao-qiang XU Zhi-hui fabien Zoulim XU Dong-ping Viral Hepatitis Research laboratory Institute of Infectious Diseases Beijing 302 Hospital Beijing 100039 China beijing Ditan Hospital Beijing 100011 China INSERM Unit 871 and Hepatology Department Lyon 69003 France

Recently the Chinese Ministry of Health declared that 93 million people wer.e chronically infected with hepatitis b virus （HbV） in China. Four nucleotide analogues （NAs） are currently approved for the treatment of HbV infection, i.e., lamivudine （lAM）, adefovir （ADV）, entecavir （ETV）, and telbivudine （l-dT）. In contrast to therapeutic benefits, prolonged use of NAs increases the emergence of drug-resistant mutations in the HbV reverse transcriptase （RT） domain, leading to a progressive accumulation of NAs-resistant patients. Especially, lAM-refractory patients are prone to develop cross-resistance to other NAs. Novel anti-HbV drugs that are able to deal with the cross-resistance are needed in the clinic. Tenofovir （TDF）, which was recently approved in Europe and United States of America, has potential to be such a drug. Clinical trials have proven its high potency for inhibiting HbV replication in HbV-infected patients,

关键词： drug resistance hepatitis b virus mutation tenofovir