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Glass transition temperature prediction of disordered molecular solids

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npj Computational Materials 2021年第1期7卷 1633-1639页

作者： Kun-Han Lin Leanne Paterson Falk May denis Andrienko Max Planck Institute for Polymer Research Ackermannweg 1055128 MainzGermany Merck KGaA 64293 DarmstadtGermany

Glass transition temperature,Tg,is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors.A reliable prediction of Tg from the chemical structure is,however,challenging,as it is sensitive to both molecular interactions and analysis of the heating or cooling *** combining a fitting protocol with an automated workflow for forcefield parameterization,we predict Tg with a mean absolute error of~20℃for a set of organic compounds with Tg in the 50–230℃*** study establishes a reliable and automated prescreening procedure for the design of amorphous organic semiconductors,essential for the optimization and development of organic light-emitting diodes.

关键词： automated prediction transition

Quantitative analysis using ELISA of vascular endothelial growth factor and basic fibroblast growth factor in human colorectal cancer,liver metastasis of colorectal cancer and hepatocellular carcinoma

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world Journal of Gastroenterology 2006年第23期12卷 3782-3783页

作者： Muriel Mathonnet Bernard Descottes denis Valleix Francois Labrousse Véronique Truffinet Yves Denizot Service de Chirurgie Digestive Endocrinienne et GénéraleCHU Dupuytren2 avenue Luther KingLimoges 87045France Service de Chirurgie Viscérale et Transplantation CHU Dupuytren2 avenue Luther King87045 LimogesFrance Service d'Anatomo-Pathologie CHU Dupuytren2 avenue Luther King87045 LimogesFrance UMR CNRS 6101 Faculté de Médecine2 rue Docteur Marcland87025 LimogesFrance

Angiogenesis consists of the sprouting of capillaries from pre-existing vessels. It is well-known that tumor growth is angiogenesis-dependent. Vascular endothelial growth factor （VEGF） and basic fibroblast growth factor （bFGF） stimulated vascular endothelial cell proliferation and are involved in the neoplastic angiogenesis of several types of tumors including those of the intestinal tract. Authors usually investigated VEGF and using immunohistochemistry bFGF protein expressions or western blotting and VEGF and bFGF transcripts using reverse transcriptase Dolymerase chain reaction （RT-PCR）.

关键词： Vascular endothelial growth factor Basicfibroblast growth factor Colorectal cancer Hepatocellularcarcinomas

Platelet-activating factor in cirrhotic liver and hepatocellular carcinoma

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world Journal of Gastroenterology 2006年第17期12卷 2773-2778页

作者： Muriel Mathonnet Bernard Descottes denis Valleix Véronique Truffinet Franois Labrousse Yves Denizot Service de Chirurgie Digestive Endocrinienne et Générale CHU Dupuytren2 avenue Luther King87042 LimogesFrance Service de Chirurgie Viscérale et Transplantation CHU Dupuytren 2 avenue Martin Luther King87042 LimogesFrance UMR CNRS 6101 Faculté de Médecine 2 rue du Docteur Marcland87025 LimogesFrance Supported by "La Ligue Nationale Fran(?)aise Centre le Cancer" (Comité de la Corrèze) Service d'Anatomo-Pathologie CHU Dupuytren 2 avenue Luther King87042 LimogesFrance UMR CNRS 6101 Faculté de Médecine 2 rue du Docteur Marcland87025 LimogesFrance Supported by "La Ligue Nationale Franaise Centre le Cancer" (Comité de la Corrèze)

AIM： Platelet-activating factor （PAF） is a pro-inflammatory and angiogenic lipid mediator. Here we aimed to investigate levels of PAF, lyso-PAF （the PAF precursor）, phospholipase A2 （PLA2, the enzymatic activity generating lyso-PAF）, acetylhydrolase activity （AHA, the PAF degrading enzyme） and PAF receptor （PAF-R） transcripts in cirrhotic liver and hepatocellular carcinoma （HCC）. METHODS： Twenty-nine patients with HCC were enrolled in this study. Cirrhosis was present in fourteen patients and seven had no liver disease. Tissue PAF levels were investigated by a platelet-aggregation assay. Lyso- PAF was assessed after its chemical acetylation into PAR AHA was determined by degradation of [^3H]-PAE PLA2 levels were assessed by EIA. PAF-R transcripts were investigated using RT-PCR. RESULTS： Elevated amounts of PAF and PAF-R transcripts 1 （leukocyte-type） were found in cirrhotic tissues as compared with non-cirrhotic ones. Higher amounts of PAF and PAF-R transcripts 1 and 2 （tissue-type） were found in HCC tissues as compared with non-tumor tissues. PLA2, lyso-PAF and AHA levels were not changed in cirrhotic tissues and HCC. CONCLUSION： while the role of PAF is currently unknown in liver physiology, this study suggests its potential involvement in the inflammatory network found in the cirrhotic liver and in the angiogenic response during HCC.

关键词： Hepatocellular carcinoma Cirrhosis Platelet- activating factor PAF receptors

Electrochemical Characterization of Rapid Discharge Sintering (RDS) NiO Cathodes for Dye-Sensitized Solar Cells of <i>p</i>-Type

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American Journal of Analytical Chemistry 2015年第2期6卷 176-187页

作者： Vittoria Novelli Muhammad Awais denis P. Dowling Danilo Dini Department of Chemistry University of Rome “La Sapienza” Rome Italy Department of Industrial Engineering “King Abdulaziz” University Rabigh KSA Solar Energy Conversion Strategic Research Cluster University College Dublin (UCD) Dublin Ireland School of Mechanical and Materials Engineering University College Dublin (UCD) Dublin Ireland

Nickel oxide (NiO) thin films with thickness ranging in the interval 0.2 - 3.5 μm have been deposited onto conductive transparent substrate via the method of plasma-assisted rapid discharge sintering (RDS) with microwave heating starting from NiO nanoparticles with diameter 50 nm. The optical and electrochemical properties of the RDS NiO films in the pristine state were characterized in non aqueous electrolyte with the solvent 3-methoxy-propionitrile (3-MPN). Upon electrochemical cycling of NiO in 3-MPN we observed two characteristic oxidation peaks referring to the two nickel centred processes Ni(II)→Ni(III) and Ni(III)→Ni(IV), which are both localized prevalently on the surface of the metallic oxide. The oxide films prepared with the RDS method were also sensitized with different types of commercial dyes, either organometallic (N719, black dye) or organic (squaraine 2, erythrosine B), to compare the corresponding p-type dye-sensitized solar cells (p-DSCs). All dyes here employed matched the energies of their frontier orbitals with the upper edge of NiO valence band and the redox level of the triiodide/iodide couple. The comparison of the performances of the p-DSCs based on RDS NiO which differed exclusively for the nature of the sensitizer showed that the extent of electronic conjugation in the structure of the dye is crucial for the control of the photovoltaic performance of the corresponding p-DSC.

关键词： Nickel Oxide Dye-Sensitized Solar Cell Solar Energy Conversion p-Type