gebhart/patrepeval huggingface dataset:
Thermodynamics and kinetics of NaAlH4 nanocluster decomposition (2012)

Reactive nanoparticles are of great interest for applications ranging from catalysis to energy storage. However, efforts to relate cluster size to thermodynamic stability and chemical reactivity are hampered by broad pore size distributions and poorly characterized chemical environments in many microporous templates. Metal hydrides are an important example of this problem. Theoretical calculations suggest that reducing their critical dimension to the nanoscale can in some cases considerably destabilize these materials and there is clear experimental evidence for accelerated kinetics, making hydrogen storage applications more attractive in some cases. However, quantitative measurements establishing the influence of size on thermodynamics are lacking, primarily because carbon aerogels often used as supports provide inadequate control over size and pore chemistry. Here, we employ the nanoporous metal-organic framework (MOF) Cu-BTC (also known as HKUST-1) as a template to synthesize and confine the complex hydride NaAlH(4). The well-defined crystalline structure and monodisperse pore dimensions of this MOF allow detailed, quantitative probing of the thermodynamics and kinetics of H(2) desorption from 1-nm NaAlH(4) clusters (NaAlH(4)@Cu-BTC) without the ambiguity associated with amorphous templates. Hydrogen evolution rates were measured as a function of time and temperature using the Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry method, in which sample mass changes are correlated with a complete analysis of evolved gases. NaAlH(4)@Cu-BTC undergoes a single-step dehydrogenation reaction in which the Na(3)AlH(6) intermediate formed during decomposition of the bulk hydride is not observed. Comparison of the thermodynamically controlled quasi-equilibrium reaction pathways in the bulk and nanoscale materials shows that the nanoclusters are slightly stabilized by confinement, having an H(2) desorption enthalpy that is 7 kJ (mol H(2))(-1) higher than the bulk material. In addition, the activation energy for desorption is only 53 kJ (mol H(2))(-1), more than 60 kJ (mol H(2))(-1) lower than the bulk. When combined with first-principles calculations of cluster thermodynamics, these data suggest that although interactions with the pore walls play a role in stabilizing these particles, size exerts the greater influence on the thermodynamics and reaction rates.
Low molecular weight liquid crystals (1998)

DISCOTIC LIQUID CRYSTALS Chiral Smectic Liquid Crystals (S. Kelly, et al.) Synthesis and Structural Features (A. Cammidge & R. Bushby) Discotic Liquid Crystals: Their Structures and Physical Properties (S. Chandrasekhar) Applicable Properties of Columnar Discotic Liquid Crystals (N. Boden & B. Movaghar) NON-CONVENTIONAL LIQUID-CRYSTALLINE MATERIALS Liquid Crystal Dimers and Oligomers (C. Imrie & G. Luckhurst) Laterally Substituted and Swallow-Tailed Liquid Crystals (W. Weissflog) Phasmids and Polycatenar Mesogens (H. Nguyen, et al.) Thermotropic Cubic Phases (S. Diele & P. Gvring) Metal-Containing Liquid Crystals (A. Giroud-Godquin) Biaxial Nematic Liquid Crystals (B. Sadashiva) Charge-Transfer Systems (K. Praefcke & D. Singer) Hydrogen-Bonded Systems (T. Kato) Chromonics (J. Lydon) Index.
Growth and properties of chemically modified graphene (2010)

Abstract Chemically modified graphene was synthesized by chemical vapour deposition (CVD) with ammonia gas introduced during the CVD process. The use of two different metal catalyst films [nickel (Ni) or copper (Cu)] results in distinctly different forms of structural defects in the honeycomb lattice of graphene under identical synthesis conditions. The Ni catalyst film gave rise to numerous “flower‐like” defects, where carbon atoms formed core hexagons surrounded by pentagons alternated with heptagons, whilst graphene grown on a Cu catalyst film contained a much higher concentration of substituted nitrogen atoms. The samples were characterized by a variety of spectroscopic and microscopic methods complemented with electrical transport measurements. magnified image
Characterization of Human Neuroblastoma Cell Lines Established Before and After Therapy<xref ref-type="fn" rid="FN2">2</xref><xref ref-type="fn" rid="FN3">3</xref> (1986)

Six new cell lines have been established from human neuroblastomas. Cell line SMS-KAN, from primary tumor before therapy, and line SMS-KANR, from bone marrow after chemotherapy and radiotherapy, were established from the same patient. Cell lines SMS-KCN (from primary tumor before any therapy) and SMS-KCNR (from bone marrow after chemotherapy) were established from another patient. Two other lines (SMS-MSN and SMS-SAN) were established from different patients before any therapy was given. Cell lines established from recurrent disease after chemotherapy (SMS-KANR and SMS-KCNR) had significantly shorter doubling times and increased plating efficiencies compared to those of cell lines derived from the same patient before chemotherapy (SMS-KAN and SMS-KCN). All cell lines contained tyrosine hydroxylase, aromatic L-amino acid decarboxylase, and dopamine-beta-hydroxylase. Measurable amounts of choline acetyltransferase were also detected in SMS-KAN and SMS-KANR. Karyotype analysis showed all cell lines except SMS-MSN to be pseudodiploid with modal numbers of 46 and deletions of the short arm of chromosome 1; SMS-MSN had a modal number of 57-58 chromosomes. All cell lines had double-minute chromosomes, except SMS-KANR, which had abnormally banding regions. These new cell lines provide in vitro models of neuroblastoma suitable for the study of differences in neuroblastoma cell populations before chemotherapy as compared to the cell populations that proliferate after therapy.
AMBULATORY BLOOD PRESSURE MONITORING: A NEW DIAGNOSTIC APPROACH FOR DETECTION OF HYPOTENSION IN REFLEX SYNCOPE (SYNABPM 1 STUDY) (2022)

Objective: Diagnostic criteria for ambulatory blood pressure monitoring (ABPM) in patients with suspected reflex syncope are lacking. We hypothesized that patients with reflex syncope have a higher prevalence of systolic blood pressure (SBP) drops on ABPM. Design and method: We conducted a retrospective analysis comparing ABPM data from reflex syncope patients and controls, matched by average 24-hour SBP, age, sex and hypertension. Patients with constitutional hypotension, orthostatic hypotension, predominant cardioinhibition or competing causes of syncope were excluded. Daytime and night-time SBP drops (&lt;110, 100, 90, 80 mmHg) were assessed. Hypotensive susceptibility was defined likely or possible for cut-offs achieving the highest sensitivity among those with specificity &gt; 90% and 80–90%, respectively. Findings were validated in an independent sample. Results: In the Derivation cohort, daytime SBP drops were significantly more common in 158 syncope patients than 329 controls. One or more daytime drop &lt; 90 mmHg provided the best diagnostic yield (91% specificity, 32% sensitivity, Odds Ratio [OR] = 4.6, p = 0.001). Two or more-daytime drops &lt; 100 mmHg achieved 84% specificity and 40% sensitivity (OR = 3.5, p = 0.001). Results were confirmed in the Validation cohort: one or more daytime SBP drop &lt; 90 mmHg provided 94% specificity and 29% sensitivity (OR = 6.2, p &lt; 0.001), while two or more daytime SBP drops &lt; 100 mmHg achieved 83% specificity and 35% sensitivity (OR = 3.5, p &lt; 0.001) Conclusions: SBP drops during ABPM are more common in reflex syncope patients than in controls. Cut-off values that may be applied in clinical practice are defined. This study expands the current indications for ABPM to patients with reflex syncope.
Excitation transfer processes in a phosphor-doped poly(p-phenylene vinylene) light-emitting diode (2002)

We present experimental measurements and theoretical calculations of the electrical and optical properties of phosphor-doped poly (p-phenylene vinylene) light-emitting diodes to determine the excitation processes that lead to radiative recombination from the phosphor molecule. Three possible phosphor excitation processes are considered: (1) sequential electron and hole capture by the phosphor, (2) energy transfer from the polymer triplet exciton (Dexter transfer), and (3) energy transfer from the polymer singlet exciton (F\"orster transfer). The properties of the doped polymer are investigated for doping levels up to about 20 wt %. At the highest doping density, all radiative recombination occurs in the phosphor molecule and the observed electroluminescence decay time increases significantly compared to the undoped polymer. Built-in potential and current-voltage measurements indicate that the electron and hole energy levels of the phosphor are outside the energy gap of the polymer, and that the phosphor molecule does not capture either individual electrons or holes. Measurements of triplet optical absorption show that the triplet population in the polymer is not affected by the presence of the phosphor, indicating that Dexter transfer processes are weak. Calculations of the triplet optical-absorption cross section combined with the measurements of the triplet optical absorption determine the triplet exciton density in the device. In an analogous chemically substituted polymer, no significant excitation transfer occurs when there is no overlap between the emission spectrum of the polymer and the absorption spectrum of the phosphor. These results demonstrate that the dominant excitation transfer path from the polymer to the phosphor is dipole-dipole (F\"orster) coupling. Calculations of the charged and neutral electronic excitation energies of the polymer and phosphor are performed using hybrid and time-dependent, density-functional theory. The results of these calculations show why F\"orster transfer is strong in this system, and why the other two transfer processes do not take place.
The Preparation of Nitriles. (1948)

ADVERTISEMENT RETURN TO ISSUEArticleNEXTThe Preparation of Nitriles.David T. MowryCite this: Chem. Rev. 1948, 42, 2, 189–283Publication Date (Print):April 1, 1948Publication History Published online1 May 2002Published inissue 1 April 1948https://doi.org/10.1021/cr60132a001RIGHTS & PERMISSIONSArticle Views4041Altmetric-Citations312LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (5 MB) Get e-Alerts Get e-Alerts
Glycosylated Antitumor Ether Lipids: Activity and Mechanism of Action (2014)

Glycosylated antitumor ether lipids (GAELs) are distinguished from the alkyllysophospholipids or alkylphosphocholines classes of antitumor ether lipids (AEL) by the presence of a sugar moiety. Non-phosphorus GAELs, the subject of this review, have a sugar moiety in place of the phosphobase found in alkyllysophospholipids. Analogues of non-phosphorus GAELs with glucose, maltose, arabinose, or disaccharide moieties have been synthesized. Non-phosphorus GAELs with monosaccharides have cytotoxic and antiproliferative effects against cancer cells derived from a wide range of tissues, including drug resistant cell lines. The most active compound of this group to date is 1-O-hexadecyl-2-O-methyl-3-O-(2'-amino-2'-deoxy-β-D-glucopyranosyl)-sn-glycerol (11), which displays in vitro activity similar to or greater than that of ET-18-OCH3, the AEL "gold" standard. While the detailed molecular mechanism of action of non-phosphorus GAELs is not known, the data indicate that non-phosphorus GAELs are taken up by endocytosis and incorporated into early endosomes. The presence of non-phosphorus GAELs perturbs the maturation of the endocytic vesicles, resulting in the formation of large acidic vacuoles. Cell death appears to be the result of the release of cathepsins from the vacuoles into the cytosol and subsequent activation of a death pathway that is independent of the mitochondria and independent of apoptosis. The ability of these GAELs to kill cells via an apoptosis-independent mechanism makes them prime candidates for development of effective compounds against chemo-resistant tumors and cancer stem cells. The disaccharide-linked GAELs do not have cytotoxic activity but rather inhibit cancer cell motility due to the ability of the compounds to block specific calcium-activated potassium channels in cells. The antitumor activities displayed by these experimental compounds augurs well for their eventual development into clinically useful agents for cancer treatment.
In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles (2020)

A new technology platform built on the integration of theory and experiments to enable the design of Janus colloids with precision control of surface anisotropy and amphiphilicity could lead to a disruptive transformation in the next generation of surfactants, photonic or phononic materials, and coatings. Here, we exploit molecular dynamics (MD) simulations to guide the rational design of amphiphilic polymer Janus colloids by Flash NanoPrecipitation (FNP), a method capable of the production of colloids with complex structure without the compromise of reduced scalability. Aided by in silico design, we show in experiments that amphiphilic Janus colloids can be produced using a unique blend of hydrophobic homopolymers and the addition of an amphiphilic block copolymer. The final structure of the colloids depends on the mass fraction of each homopolymer as well as the concentration and composition of the block copolymer additive. To confirm the surface activity of the colloids, we demonstrate their potential to stabilize Pickering emulsions. This hybrid approach of simulations and experiments provides a pathway to designing and manufacturing complex polymeric colloids on an industrial scale.
Human serum induces apoptosis of xenogeneic cardiomyocytes in vivo and in vitro (2000)

Discordant xenotransplantation is complicated by delayed xenograft rejection (DXR). Previous studies have demonstrated that anti-apoptotic genes are protective against DXR. This study examines the hypothesis that apoptosis plays a role in human anti-xenograft responses. C57BL/6 mice and NOD SCID mice were given a single intravenous injection of either a lethal dose (LD, survival < 30 min) or a sublethal dose (SLD) of human serum, and isolated pig and mouse rod-shaped cardiomyocytes were exposed to human serum in vitro. In situ detection of apoptotic cells in mouse hearts was assessed using a terminal deoxynucleotidyl transferase-mediated dUTP nicked-end labeling assay. Mice transfused with human serum had approximately a 10-fold increased percentage of apoptotic cells after SLD 18 h post-injection compared with animals given saline, and a fourfold increase over LD. Administration of cobra venom factor (CVF) decomplemented SLD 18 h did not significantly (P > 0.05) alter the percentage apoptosis. The addition of 20 mM Gal-alpha-1,3-Gal to SLD 18 h significantly (P < 0.05) reduced percentage apoptosis to levels comparable to saline treated control animals. In vitro using mouse and pig cardiomyocytes demonstrated parallel results as in vivo experiments. Human serum induces apoptosis of cardiomyocytes in immunocompetent and immunoincompetent mice in vivo, as well as mouse and pig cardiomyocytes in vitro. Further, this apoptotic response can be inhibited by the addition of Gal-alpha-1,3-Gal without affecting the capacity of the serum to cause HAR. These results demonstrate that a putative human serum factor induces a delayed apoptotic injury of xenograft tissues, and supports the hypothesis that apoptosis may be an important mediator of DXR.
Photoinduced Single- versus Double-Bond Torsion in Donor−Acceptor−Substituted trans-Stilbenes (2006)

The electronic absorption and fluorescence spectra, quantum yields for fluorescence (Phi(f)) and trans --> cis photoisomerization (Phi(tc)), and fluorescence lifetimes of trans-4-(N-arylamino)-4'-cyanostilbenes (2H, 2Me, 2OM, 2CN, and 2Xy with aryl = phenyl, 4-methylphenyl, 4-methoxyphenyl, 4-cyanophenyl, and 2,5-dimethylphenyl, respectively), trans-4-(N-methyl-N-phenylamino)-4'-cyanostilbene (2MP), trans-4-(N,N-diphenylamino)-4'-cyanostilbene (2PP), trans-4-(N-methyl-N-phenylamino)-4'-nitrostilbene (3MP), and three ring-bridged analogues 2OMB, 2MPB, and 3MPB are reported. Whereas fluorescence and torsion of the central double bond account for the excited decay of the majority of these donor-acceptor substituted stilbenes in both nonpolar and polar solvents (i.e., Phi(f) + 2Phi(tc) approximately 1), exceptions are observed for 2OM, 3MP, and 3MPB in solvents more polar than THF and for 2Me and 2MP in acetonitrile as a result of the formation of a weakly fluorescent and isomerization-free twisted intramolecular charge transfer (TICT) state (i.e., Phi(f) + 2Phi(tc) << 1). The TICT state for 2OM, 2Me, and 2MP results from the torsion of the stilbenyl-anilino C-N single bond, but the torsion of the styryl-anilino C-C bond is more likely to be responsible for the TICT state formation of 3MP and 3MPB. In conjunction with the behavior of aminostilbenes 1, a guideline based on the values of Phi(f) and Phi(tc) for judging the importance of a TICT state for trans-stilbenes is provided. Accordingly, the TICT state formation is unimportant for the excited decay of trans-4-(N,N-dimethylamino)-4'-cyanostilbene (DCS). In contrast, our results support the previously proposed TICT state for trans-4-(N,N-dimethylamino)-4'-nitrostilbene (DNS).
3D dynamic contrast‐enhanced MRI of rectal carcinoma at 3T: Correlation with microvascular density and vascular endothelial growth factor markers of tumor angiogenesis (2008)

DCE MRI parameters help predict rectal tumor angiogenesis measured by MVD and VEGF expression and discriminate malignant from normal tissue.
P1–100: CNI–1493 inhibits Aβ production and prevents plaque formation in an animal model of Alzheimer's disease (2006)

Alzheimer's disease (AD) is characterized by neuronal atrophy due to soluble Ab peptide “oligomers” and a microglial–mediated inflammatory response elicited by extensive amyloid deposition in the brain. Nonsteroidal anti–inflammatory drug treatment reduces AD risk, slows disease progression, and reduces microglial activation. To find new compounds, which may interfere with Aβ deposition, we performed an extensive chemical databank screen. One compound CNI–1493, an anti–inflammatory agent, was selected and investigated in an in–vitro assay of Aβ oligomerization. CNI–1493 was able to interfere with the Aβ assembly and oligomerization. In addition, CNI–1493 was protective in neuronal cells (SY5Y) and markedly reduced cell death in the presence of soluble Aβ oligomers. We next found that the treatment of 4–month–old TgCRND8 mice overexpressing human amyloid precursor protein (APP) with CNI–1493 for a treatment period of only 8 weeks resulted in a dramatic reduction of Aβ–deposition. CNI–1493 treatment resulted in a 70% reduction of amyloid plaque area in the cortex and 87 % reduction in the hippocampus of these animals. In addition, CNI–1493 treatment resulted in a significant reduction in microglial activation in the TgCRND8 mice, as measured by F4/80 expression. Further in vitro analysis of CNI–1493 treatment on APP processing in an APP overexpressing cell line (N2a) showed a profound dose–dependent decrease of total Aβ accumulation. This effect appears to be completely unrelated from both the expression of APP and changed β– or γ–secretase activities. This preclinical data identify the anti–inflammatory agent CNI–1493 as a promising candidate for the treatment and/or prevention of AD in clinical trials.
Synthesis and antifungal activity of 1-(1H-1, 2, 4-triazole-1-yl)-2-(2, 4-difluorophenyl)-3-(N-butyl-N-substituted benzylamino)-2-propanol. (2009)

Objective:To study the antifungal activity of triazole alcohols by introducing N-butyl and substituted benzyl as side chain.Methods:Fourteen title compounds were synthesized and characterized by 1H NMR,IR,and LC-MS.The MICs of the compounds were determined by in vitro test using 8 clinical pathogenic fungi.Results:The title compounds exhibited potent antifungal activities against nearly all fungi tested(except for Aspergillus fumigatus),especially for the deep infection ones.Compounds 6a,6d,and 6j showed a 16-fold activity(with a MIC80 value of 0.015 6 μg/ml) as that of fluconazole against Microsporum gypseum.Compounds 6m and 6n showed a 128-fold activity(with a MIC80 value of 0.003 9 μg/ml) as that of fluconazole against Candida albicans,and their activities were higher than those of other positive controls.Conclusion:The title compounds with N-butyl and substituted benzyl all have antifungal activities.
Short-term and intermediate-term readmission after esophagectomy (2021)

In this analysis, postoperative infection was the most common reason for short-term readmission. Dysphagia and pneumonia were common reasons for both short- and intermediate-term readmission of patients following esophagectomy. Interventions focused on reducing the risk of postoperative infection and pneumonia may reduce hospital readmissions. Gastrointestinal stricture and dysphagia were associated with increased risk of intermediate readmission and should be examined in the context of morbidity associated with pyloric procedures (e.g., pyloromyotomy) at the time of esophagectomy.
Manuel indocile de sciences sociales (2019)

1ères lignes : Au cours des trois dernières décennies, l’accélération des processus de mondialisation et l’augmentation des inégalités économiques dans la plupart des pays du monde ont posé la question de l’émergence d’une nouvelle classe dominante globale, qui serait caractérisée par son niveau de richesse inégalé, son ubiquité transnationale et sa culture spécifique. Afin de répondre à cette question de façon approfondie – allant au-delà des commentaires médiatiques suscités par les classements annuels de Forbes et de Fortune, l’actualité des fusions et acquisitions internationales et l’uniformisation apparente des pratiques et de la formation des élites économiques à travers le monde –, les sciences sociales ont mis en place plusieurs programmes de recherche empirique détaillée.\nL’essor actuel de nouvelles classes supérieures patrimoniales, susceptibles de nous ramener un siècle en arrière en termes de capitalisation privée et de justice distributive, est au cœur des travaux de Thomas Piketty et de ses collaborateurs. Leurs analyses de l’évolution des inégalités de revenus et de patrimoines, dans plusieurs pays de l’Organisation de coopération et de développement économiques (OCDE) comme dans d’autres contextes nationaux, donnent à voir les mécanismes macroéconomiques constitutifs de cette hyper-bourgeoisie montante, ou, pour reprendre l’expression désormais courante dans la littérature anglophone, d’un nouveau groupe de « super-riches ». L’augmentation du volume total des patrimoines et leur concentration au sommet de l’échelle sociale, des taux de rendement du capital supérieurs à la croissance et plus élevés pour les plus fortunés ainsi que l’envolée sans précédent des très hauts revenus du travail (surtout aux États-Unis et au Royaume-Uni) sont les principales forces de divergence économique à l’origine du phénomène…