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排序方式: 共有145条查询结果,搜索用时 15 毫秒
1.
We analyse some identifiers which can univocally identify hyperbolic components and Misiurewicz points of one-dimensional quadratic maps. After seeing the equivalence among the different identifiers and how to go from one to another, we show which are the best for some specific tasks. Likewise, we present the analytic expressions, some of them shown for the first time in this paper, to calculate these identifiers. Some experimental considerations are taken into account. 相似文献
2.
Polyazido high-nitrogen compounds: hydrazo- and azo-1,3,5-triazine 总被引:13,自引:0,他引:13
Huynh MH Hiskey MA Hartline EL Montoya DP Gilardi R 《Angewandte Chemie (International ed. in English)》2004,43(37):4924-4928
3.
Joseph H. Montoya Kirsten T. Winther Raul A. Flores Thomas Bligaard Jens S. Hummelshj Muratahan Aykol 《Chemical science》2020,11(32):8517
We present an end-to-end computational system for autonomous materials discovery. The system aims for cost-effective optimization in large, high-dimensional search spaces of materials by adopting a sequential, agent-based approach to deciding which experiments to carry out. In choosing next experiments, agents can make use of past knowledge, surrogate models, logic, thermodynamic or other physical constructs, heuristic rules, and different exploration–exploitation strategies. We show a series of examples for (i) how the discovery campaigns for finding materials satisfying a relative stability objective can be simulated to design new agents, and (ii) how those agents can be deployed in real discovery campaigns to control experiments run externally, such as the cloud-based density functional theory simulations in this work. In a sample set of 16 campaigns covering a range of binary and ternary chemistries including metal oxides, phosphides, sulfides and alloys, this autonomous platform found 383 new stable or nearly stable materials with no intervention by the researchers.We present an end-to-end computational system for autonomous materials discovery. 相似文献
4.
Quantum chemical calculations were carried out to study the interaction of hydrogen sulfide with molecular oxygen in the gas phase. The basic mechanism, the rates of reaction, and the potential energy surface were calculated. Isomers and transition states that connect the reactants with intermediates and products of reaction were identified using the G2 method and B3LYP/6-311+G(3df,2p) functional. Hydrogen abstraction to form HO2 + SH is the dominant product channel and proceeds through a loose transition state well-described at the level of calculation employed. The temperature dependence of the rate coefficient in the range 300-3000 K has been determined on the basis of the ab initio potential energy surface and with variational transition-state theory. The reaction is 169.5 kJ mol(-1) endothermic at 0 K with a rate constant given by 2.77 x 10(5) T(2.76) exp(-19 222/T) cm3 mol(-1) s(-1) and should proceed slowly under atmospheric thermal conditions, but it offers a route to the initiation of H2S combustion at relatively low temperatures. 相似文献
5.
Gonzalo Astray Juan F. Gálvez Juan C. Mejuto Oscar A. Moldes Iago Montoya 《Journal of computational chemistry》2013,34(5):355-359
In this article, an artificial neural network to predict the flash point of 95 esters was implemented. Four variables were used for its development. A neural network with 4‐5‐8‐5‐1 topology was encountered to gain the best agreement of the experimental results with those predicted (square correlation coefficient (R2) and root mean square error were 0.99 and 5.46 K for the training phase and 0.96 and 13.02 K for the testing set). © 2012 Wiley Periodicals, Inc. 相似文献
6.
P. S. Bedregal P. A. Mendoza M. S. Ubillús I. M. Cohen E. H. Montoya 《Journal of Radioanalytical and Nuclear Chemistry》2014,300(2):673-678
The advantages of instrumental neutron activation analysis applied to archaeological ceramics have been enhanced through the analysis of entire objects, using both the k 0 method and the relative method, respectively, to determine the concentrations of chemical elements in aliquots of replicate objects used as comparators and in the sample object. Twenty-two chemical elements of archaeological importance were measured in mud figurines from Caral civilization (5000 year BC), irradiated inside a well-characterized radial channel facility of the nuclear research reactor at IPEN, Peru. The results showed less than 10 % of bias for most of the elements. 相似文献
7.
Alba L. Montoya Eileni R. Gil Emily L. Heydemann Igor L. Estevao Bianca E. Luna Cameron C. Ellis Sohan R. Jankuru Belkisyol Alarcn de Noya Oscar Noya Maria Paola Zago Igor C. Almeida Katja Michael 《Molecules (Basel, Switzerland)》2022,27(2)
Chagas disease (CD) can be accurately diagnosed by detecting Trypanosoma cruzi in patients’ blood using polymerase chain reaction (PCR). However, parasite-derived biomarkers are of great interest for the serological diagnosis and early evaluation of chemotherapeutic efficacy when PCR may fail, owing to a blood parasite load below the method’s limit of detection. Previously, we focused on the detection of specific anti-α-galactopyranosyl (α-Gal) antibodies in chronic CD (CCD) patients elicited by α-Gal glycotopes copiously expressed on insect-derived and mammal-dwelling infective parasite stages. Nevertheless, these stages also abundantly express cell surface glycosylphosphatidylinositol (GPI)-anchored glycoproteins and glycoinositolphospholipids (GIPLs) bearing nonreducing terminal β-galactofuranosyl (β-Galf) residues, which are equally foreign to humans and, therefore, highly immunogenic. Here we report that CCD patients’ sera react specifically with synthetic β-Galf-containing glycans. We took a reversed immunoglycomics approach that entailed: (a) Synthesis of T. cruzi GIPL-derived Galfβ1,3Manpα-(CH2)3SH (glycan G29SH) and Galfβ1,3Manpα1,2-[Galfβ1,3]Manpα-(CH2)3SH (glycan G32SH); and (b) preparation of neoglycoproteins NGP29b and NGP32b, and their evaluation in a chemiluminescent immunoassay. Receiver-operating characteristic analysis revealed that NGP32b can distinguish CCD sera from sera of healthy individuals with 85.3% sensitivity and 100% specificity. This suggests that Galfβ1,3Manpα1,2-[Galfβ1,3]Manpα is an immunodominant glycotope and that NGP32b could potentially be used as a novel CCD biomarker. 相似文献
8.
Development of a chemiluminescent ELISA and a colloidal gold-based LFIA for TNT detection 总被引:1,自引:0,他引:1
S. Girotti S. Eremin A. Montoya M. J. Moreno P. Caputo M. D’Elia L. Ripani F. S. Romolo E. Maiolini 《Analytical and bioanalytical chemistry》2010,396(2):687-695
To identify the explosive used in a terrorist attack, or to obtain an early sign of environmental pollution it is important
to use simple and rapid assays able to detect analytes at low levels, possibly on-site. This is particularly true for TNT
(2,4,6-trinitrotoluene), one of the most employed explosives in the 20th century and at the same time, because of its toxicity,
a well known pollutant. In this work we describe the development of an indirect competitive ELISA with chemiluminescent detection
(CL-ELISA) and of a lateral-flow immunoassay (LFIA) based on colloidal gold nanoparticle labels. A commercially available
monoclonal antibody was used and 13 specially synthesized conjugates were tested. We optimized the assay by determining the
optimal concentration of monoclonal antibody and conjugates and the influence of various non-specific factors such as: tolerance
to organic solvents at different concentrations, the washing and competitive step time, and the cross-reactivity with related
compounds. The sensitivity and reproducibility of the CL-ELISA were good (LOD and IC50 values in the ng mL−1 range, and CV value about 7%). It has been applied to real samples of various materials involved in a controlled explosion
of an “improvised explosive device”. Three extraction procedures were tested on these samples, all employing methanol as the
solvent. The lateral flow immunoassay (LFIA), developed by using the same immunoreagents, reached a detection limit of 1 μg mL−1 when tested on the same samples analysed by CL-ELISA.
相似文献
9.
We study some properties of the quotient forcing notions ${Q_{tr(I)} = \wp(2^{< \omega})/tr(I)}$ and P I ?= B(2 ω )/I in two special cases: when I is the σ-ideal of meager sets or the σ-ideal of null sets on 2 ω . We show that the remainder forcing R I =?Q tr(I)/P I is σ-closed in these cases. We also study the cardinal invariant of the continuum ${\mathfrak{h}_{\mathbb{Q}}}$ , the distributivity number of the quotient ${Dense(\mathbb{Q})/nwd}$ , in order to show that ${\wp(\mathbb{Q})/nwd}$ collapses ${\mathfrak{c}}$ to ${\mathfrak{h}_{\mathbb{Q}}}$ , thus answering a question addressed in Balcar et?al. (Fundamenta Mathematicae 183:59–80, 2004). 相似文献
10.
Matiide Angulo Mercedes Ruiz Montoya Rafael Marin Galvin José Miguel Rodriguez Mellado 《Electroanalysis》1997,9(4):345-349
The electroreductions of the NAD+ model compounds nicotinamide (I), N1-methyl nicotinamide (II), N′-methyl nicotinamide (III) and isonicotinamide (IV) on carbon electrodes have been studied in aqueous media in the pH range 0–12 by linear-sweep cyclic voltammetry (Scheme 1, I-IV). Logarithmic analyses of the reduction peaks were performed by computing the convolution of the current with time as a function of the potential. On the basis of the experimental results it was concluded that the irreversibility of the electron transfers increased when a glassy carbon electrode was used, and this irreversibility being more marked when a plastic formed carbon electrode was employed. The reduction processes occurred with more difficulty on carbon electrodes than on mercury electrodes. Both the reduction and the reoxidation (when occurred) processes changed with respect to those observed on mercury electrodes, being irreversible electron transfers the rate-determining steps in most cases. Thus, for compounds I, II and III at pH < 2 the reductions occurred by the uptake of two electrons and two H+ ions, and the rate determining step was found to be the first one-electron transfer, for I and III, and the irreversible second electron transfer, preceded by the uptake of an H+ ion, for II. At pH>3 the processes consisted of electrodimerization reactions, preceded by the protonation of the heterocyclic nitrogen in cases I and III. The second electron transfer of the electroreduction of IV always appeared irreversible, in contrast with that found for mercury electrodes. 相似文献