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Pesquisa : H01.181.529.307 [Categoria DeCS]
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  1 / 35526 MEDLINE  
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[PMID]:29318304
[Au] Autor:Nikoofard H; Sargolzaei M; Faridbod F
[Ti] Título:Prediction of Physico-chemical Properties of Bacteriostatic N1-Substituted Sulfonamides: Theoretical and Experimental Studies.
[So] Source:Acta Chim Slov;64(4):842-848, 2017 Dec.
[Is] ISSN:1318-0207
[Cp] País de publicação:Slovenia
[La] Idioma:eng
[Ab] Resumo:A computational study at the density functional theory (DFT) as well as electrochemical methods, was carried out on the structural and physico-chemical properties of a series of sulfonamide derivatives (SAs) as WHO essential medications in the treatment of basic health system. The B3LYP/6-311++G(d,p) level of theory carried out on sulfadiazine (SDZ), sulfathiazole (STZ), sulfaquinoxaline (SQX), sulfacetamide (SAA), and the reference unsubstituted sulfonamide (SA) was discussed and rationalized in term of the N1-sulfonamide substituent. The geometric structures and the electronic properties related to the bacteriostatic reactivity were revealed to be affected by the steric and "push-pull" characteristics of the substituents. Electrochemical experiments on oxidation of SAs, using cyclic voltammetry are presented. The results obtained showed that the calculated ionization potentials (IPs) could be correlated linearly with the electro-oxidation potentials. From the molecules studied it is evident that SDZ act as the most electro-active agent, possessing the highest biological activity. DFT computations carried out using the standard molar enthalpies of formation in the gas phase predicted improvements in the thermodynamic stabilization of the SDZ, SQX, and SAA molecules and an unstabilization of STZ with respect to the parent molecule SA.
[Mh] Termos MeSH primário: Antibacterianos/química
Sulfonamidas/química
[Mh] Termos MeSH secundário: Estabilidade de Medicamentos
Eletroquímica
Termodinâmica
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Anti-Bacterial Agents); 0 (Sulfonamides)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180306
[Lr] Data última revisão:
180306
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180111
[St] Status:MEDLINE


  2 / 35526 MEDLINE  
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[PMID]:28459062
[Au] Autor:Sun T; Gen Y; Xie H; Jiang Z; Yang Z
[Ad] Endereço:Department of Physics, School of Information and Electronic Engineering, Zhejiang Gongshang University, Hangzhou 310018, China.
[Ti] Título:Translocation of a Polymer through a Crowded Channel under Electrical Force.
[So] Source:Biomed Res Int;2017:5267185, 2017.
[Is] ISSN:2314-6141
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:The translocation of a polymer chain through a crowded cylindrical channel is studied using the Langevin dynamics simulations. The influences of the field strength , the chain length , and the crowding extent ρ on the translocation time are evaluated, respectively. Scaling relation τ ~ is observed. With the crowding extent ρ increasing, the scaling exponent α becomes large. It is found that, for noncrowded channel, translocation probability drops when the field strength becomes large. However, for high-crowded channel, it is the opposite. Moreover, the translocation time and the average translocation time for all segments both have exponential growth with the crowding extent. The investigation of shape factor 〈δ〉 shows maximum value with increasing of the number of segments outside . At last, the number of segments inside channel in the process of translocation is calculated and a peak is observed. All the information from the study may benefit protein translocation.
[Mh] Termos MeSH primário: Simulação por Computador
Eletroquímica/métodos
Modelos Químicos
Polímeros/química
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Polymers)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180227
[Lr] Data última revisão:
180227
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170502
[St] Status:MEDLINE
[do] DOI:10.1155/2017/5267185


  3 / 35526 MEDLINE  
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[PMID]:29293535
[Au] Autor:Chen Y; Huo W; Lin M; Zhao L
[Ad] Endereço:Beijing Information Science and Technology University, Collaborative Innovation Center of Electric Vehicles in Beijing, Beijing, China.
[Ti] Título:Simulation of electrochemical behavior in Lithium ion battery during discharge process.
[So] Source:PLoS One;13(1):e0189757, 2018.
[Is] ISSN:1932-6203
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:An electrochemical Lithium ion battery model was built taking into account the electrochemical reactions. The polarization was divided into parts which were related to the solid phase and the electrolyte mass transport of species, and the electrochemical reactions. The influence factors on battery polarization were studied, including the active material particle radius and the electrolyte salt concentration. The results showed that diffusion polarization exist in the positive and negative electrodes, and diffusion polarization increase with the conducting of the discharge process. The physicochemical parameters of the Lithium ion battery had the huge effect on cell voltage via polarization. The simulation data show that the polarization voltage has close relationship with active material particle size, discharging rate and ambient temperature.
[Mh] Termos MeSH primário: Fontes de Energia Elétrica
Eletroquímica/métodos
Lítio
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
9FN79X2M3F (Lithium)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180215
[Lr] Data última revisão:
180215
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180103
[St] Status:MEDLINE
[do] DOI:10.1371/journal.pone.0189757


  4 / 35526 MEDLINE  
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[PMID]:29177351
[Au] Autor:Oh MI; Consta S
[Ad] Endereço:Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
[Ti] Título:What factors determine the stability of a weak protein-protein interaction in a charged aqueous droplet?
[So] Source:Phys Chem Chem Phys;19(47):31965-31981, 2017 Dec 06.
[Is] ISSN:1463-9084
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Maintaining the interface of a weak transient protein complex transferred from bulk solution to the gaseous state via evaporating droplets is a critical question in the detection of the complex association (dissociation) constant by using electrospray ionization mass spectrometry (ESI-MS). Here we explore the factors that may affect the stability of a protein-protein interaction (PPI) using atomistic molecular dynamics (MD) modelling of a complex of ubiquitin (Ub) and the ubiquitin-associated domain (UbA) (RCSB PDB code ) and a non-covalent complex of diubiquitin (RCSB PDB code ) in aqueous droplets. A general method is presented to determine the protonation states of the complexes we investigate in particular, and that of a protein in general, under various pH conditions that an evaporating droplet acquires due to its change in size. We find that the combination of high temperature and high charge states of the protein complexes may destabilize the interface by creating new interfaces instead of a direct rupture of the initial stable interface. We provide evidence that highly charged protein complexes are found in droplets that form conical extrusions of the solvent on the surface due to charge-induced instability. This distinct droplet morphology leads to a higher solvent evaporation rate that assists in transferring the complex in the gaseous state without dissociation. The conical solvent protrusions expose on the droplet surface certain amino acids that otherwise would be solvated in a droplet with the protein complex of low charge states. The new vapor-protein interface does not have a direct effect on the stability of the PPI. A common way in experiments to stabilize the protein complexes in droplets is to reduce the protonation state of the proteins. Here we find that weakly bound protein complexes even at high protonation states can be stabilized by the presence of a small number of counterions, without affecting the protonation state of the protein. Our findings may provide guiding principles in ESI-MS experiments to stabilize weak transient PPIs.
[Mh] Termos MeSH primário: Estabilidade Proteica
Proteínas/química
Água/química
[Mh] Termos MeSH secundário: Eletroquímica
Gases/química
Modelos Químicos
Simulação de Dinâmica Molecular
Solventes
Ubiquitina/química
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Gases); 0 (Proteins); 0 (Solvents); 0 (Ubiquitin); 059QF0KO0R (Water)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180205
[Lr] Data última revisão:
180205
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:171128
[St] Status:MEDLINE
[do] DOI:10.1039/c7cp05043g


  5 / 35526 MEDLINE  
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[PMID]:27773244
[Au] Autor:Thokchom B; Qiu P; Cui M; Park B; Pandit AB; Khim J
[Ad] Endereço:School of Civil, Environmental and Architectural Engineering, Korea University, 5-ga, Anam-dong, Seongbuk-gu, Seoul 136-701, South Korea.
[Ti] Título:Magnetic Pd@Fe O composite nanostructure as recoverable catalyst for sonoelectrohybrid degradation of Ibuprofen.
[So] Source:Ultrason Sonochem;34:262-272, 2017 01.
[Is] ISSN:1873-2828
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:In the present research, the degradation of an emerging pharmaceutical micro-pollutant, Ibuprofen (IBP) by using Pd@Fe O and a hybrid sono-electrolytical (US/EC) treatment system has been demonstrated for the first time. The magnetically separable nanocomposite, Pd@Fe O catalyst was synthesized following co-precipitation method to enhance the efficiency of US/EC system. The synthesized catalyst showed a strong reusable property even after applying for five times and in all the five cases, 100% degradation of IBP was maintained. It not only enhanced the IBP degradation rate, but also reduced the energy consumption of the system by ∼35%. Its strong magnetization value of 64.27emug made it easily separable. Hence, a comprehensive knowledge on the application of combined energy based US/EC system and magnetically separable multifunctional catalysts for degradation of intractable pollutants like Ibuprofen was achieved, assuring that US/EC can be an effective option for IBP treatment.
[Mh] Termos MeSH primário: Poluentes Ambientais/química
Ibuprofeno/química
Nanopartículas de Magnetita/química
Paládio/química
Ondas Ultrassônicas
[Mh] Termos MeSH secundário: Adsorção
Catálise
Precipitação Química
Eletroquímica
Concentração de Íons de Hidrogênio
Ferro/química
Reciclagem
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Environmental Pollutants); 0 (Magnetite Nanoparticles); 5TWQ1V240M (Palladium); E1UOL152H7 (Iron); WK2XYI10QM (Ibuprofen)
[Em] Mês de entrada:1801
[Cu] Atualização por classe:180131
[Lr] Data última revisão:
180131
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:161025
[St] Status:MEDLINE


  6 / 35526 MEDLINE  
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[PMID]:29102867
[Au] Autor:Murillo-Sierra JC; Sirés I; Brillas E; Ruiz-Ruiz EJ; Hernández-Ramírez A
[Ad] Endereço:Universidad Autónoma de Nuevo León, Facultad de Ciencias Químicas, Av. Universidad, Ciudad Universitaria, San Nicolás de los Garza, Nuevo León, Mexico.
[Ti] Título:Advanced oxidation of real sulfamethoxazole + trimethoprim formulations using different anodes and electrolytes.
[So] Source:Chemosphere;192:225-233, 2018 Feb.
[Is] ISSN:1879-1298
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:A commercial sulfamethoxazole + trimethoprim formulation has been degraded in 0.050 M Na SO at pH 3.0 by electrochemical oxidation with electrogenerated H O (EO-H O ), electro-Fenton (EF), photoelectro-Fenton with a 6-W UVA lamp (PEF) and solar photoelectro-Fenton (SPEF). The tests were performed in an undivided cell with an IrO -based, Pt or boron-doped diamond (BDD) anode and an air-diffusion cathode for H O electrogeneration. The anode material had little effect on the accumulated H O concentration. Both drugs always obeyed a pseudo-first-order decay with low apparent rate constant in EO-H O . Much higher values were found in EF, PEF and SPEF, showing no difference because the main oxidant was always OH formed from Fenton's reaction between H O and added Fe . The solution mineralization increased in the sequence EO-H O < EF < PEF < SPEF regardless of the anode. The IrO -based and Pt anodes behaved similarly but BDD was always more powerful. In SPEF, similar mineralization profiles were found for all anodes because of the rapid removal of photoactive intermediates by sunlight. About 87% mineralization was obtained as maximum for the powerful SPEF with BDD anode. Addition of Cl enhanced the decay of both drugs due to their quicker reaction with generated active chlorine, but the formation of persistent chloroderivatives decelerated the mineralization process. Final carboxylic acids like oxalic and oxamic were detected, yielding Fe(III) complexes that remained stable in EF with BDD but were rapidly photolyzed in SPEF with BDD, explaining its superior mineralization ability.
[Mh] Termos MeSH primário: Anti-Infecciosos/química
Água Doce/química
Sulfametoxazol/química
Trimetoprima/química
Poluentes Químicos da Água/química
[Mh] Termos MeSH secundário: Boro/química
Diamante/química
Eletroquímica
Eletrodos
Compostos Férricos/química
Água Doce/análise
Peróxido de Hidrogênio/química
Oxirredução
Fotólise
Luz Solar
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Anti-Infective Agents); 0 (Ferric Compounds); 0 (Water Pollutants, Chemical); 7782-40-3 (Diamond); AN164J8Y0X (Trimethoprim); BBX060AN9V (Hydrogen Peroxide); JE42381TNV (Sulfamethoxazole); N9E3X5056Q (Boron)
[Em] Mês de entrada:1801
[Cu] Atualização por classe:180130
[Lr] Data última revisão:
180130
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:171106
[St] Status:MEDLINE


  7 / 35526 MEDLINE  
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[PMID]:28745440
[Au] Autor:Haschke S; Pankin D; Petrov Y; Bochmann S; Manshina A; Bachmann J
[Ad] Endereço:Friedrich-Alexander University Erlangen-Nürnberg, Department of Chemistry and Pharmacy, Egerlandstrasse 1, 91058, Erlangen, Germany.
[Ti] Título:Design Rules for Oxygen Evolution Catalysis at Porous Iron Oxide Electrodes: A 1000-Fold Current Density Increase.
[So] Source:ChemSusChem;10(18):3644-3651, 2017 09 22.
[Is] ISSN:1864-564X
[Cp] País de publicação:Germany
[La] Idioma:eng
[Ab] Resumo:Nanotubular iron(III) oxide electrodes are optimized for catalytic efficiency in the water oxidation reaction at neutral pH. The nanostructured electrodes are prepared from anodic alumina templates, which are coated with Fe O by atomic layer deposition. Scanning helium ion microscopy, X-ray diffraction, and Raman spectroscopy are used to characterize the morphologies and phases of samples submitted to various treatments. These methods demonstrate the contrasting effects of thermal annealing and electrochemical treatment. The electrochemical performances of the corresponding electrodes under dark conditions are quantified by steady-state electrolysis and electrochemical impedance spectroscopy. A rough and amorphous Fe O with phosphate incorporation is critical for the optimization of the water oxidation reaction. For the ideal pore length of 17 µm, the maximum catalytic turnover is reached with an effective current density of 140 µA cm at an applied overpotential of 0.49 V.
[Mh] Termos MeSH primário: Desenho de Drogas
Condutividade Elétrica
Compostos Férricos/química
Oxigênio/química
[Mh] Termos MeSH secundário: Catálise
Eletroquímica
Eletrodos
Processos Fotoquímicos
Porosidade
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Ferric Compounds); 1K09F3G675 (ferric oxide); S88TT14065 (Oxygen)
[Em] Mês de entrada:1710
[Cu] Atualização por classe:180118
[Lr] Data última revisão:
180118
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170727
[St] Status:MEDLINE
[do] DOI:10.1002/cssc.201701068


  8 / 35526 MEDLINE  
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[PMID]:28741864
[Au] Autor:Lee J; Srimuk P; Aristizabal K; Kim C; Choudhury S; Nah YC; Mücklich F; Presser V
[Ad] Endereço:Leibniz Institute for New Materials (INM), Campus D2 2, 66123, Saarbrücken, Germany.
[Ti] Título:Pseudocapacitive Desalination of Brackish Water and Seawater with Vanadium-Pentoxide-Decorated Multiwalled Carbon Nanotubes.
[So] Source:ChemSusChem;10(18):3611-3623, 2017 09 22.
[Is] ISSN:1864-564X
[Cp] País de publicação:Germany
[La] Idioma:eng
[Ab] Resumo:A hybrid membrane pseudocapacitive deionization (MPDI) system consisting of a hydrated vanadium pentoxide (hV O )-decorated multi-walled carbon nanotube (MWCNT) electrode and one activated carbon electrode enables sodium ions to be removed by pseudocapacitive intercalation with the MWCNT-hV O electrode and chloride ion to be removed by non-faradaic electrosorption of the porous carbon electrode. The MWCNT-hV O electrode was synthesized by electrochemical deposition of hydrated vanadium pentoxide on the MWCNT paper. The stable electrochemical operating window for the MWCNT-hV O electrode was between -0.5 V and +0.4 V versus Ag/AgCl, which provided a specific capacity of 44 mAh g (corresponding with 244 F g ) in aqueous 1 m NaCl. The desalination performance of the MPDI system was investigated in aqueous 200 mm NaCl (brackish water) and 600 mm NaCl (seawater) solutions. With the aid of an anion and a cation exchange membrane, the MPDI hybrid cell was operated from -0.4 to +0.8 V cell voltage without crossing the reduction and oxidation potential limit of both electrodes. For the 600 mm NaCl solution, the NaCl salt adsorption capacity of the cell was 23.6±2.2 mg g , which is equivalent to 35.7±3.3 mg g normalized to the mass of the MWCNT-hV O electrode. Additionally, we propose a normalization method for the electrode material with faradaic reactions based on sodium uptake capacities.
[Mh] Termos MeSH primário: Capacitância Elétrica
Nanotubos de Carbono/química
Águas Salinas/química
Salinidade
Água do Mar/química
Compostos de Vanádio/química
Purificação da Água/métodos
[Mh] Termos MeSH secundário: Adsorção
Eletroquímica
Eletrodos
Sódio/química
Sódio/isolamento & purificação
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Nanotubes, Carbon); 0 (Vanadium Compounds); 9NEZ333N27 (Sodium); BVG363OH7A (vanadium pentoxide)
[Em] Mês de entrada:1710
[Cu] Atualização por classe:180118
[Lr] Data última revisão:
180118
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170726
[St] Status:MEDLINE
[do] DOI:10.1002/cssc.201701215


  9 / 35526 MEDLINE  
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[PMID]:28471044
[Au] Autor:Villano M; Paiano P; Palma E; Miccheli A; Majone M
[Ad] Endereço:Department of Chemistry, Sapienza University of Rome, P. le Aldo Moro 5, 00185, Rome, Italy.
[Ti] Título:Electrochemically Driven Fermentation of Organic Substrates with Undefined Mixed Microbial Cultures.
[So] Source:ChemSusChem;10(15):3091-3097, 2017 08 10.
[Is] ISSN:1864-564X
[Cp] País de publicação:Germany
[La] Idioma:eng
[Ab] Resumo:Growing scientific interest in mixed microbial culture-based anaerobic biotechnologies for the production of value-added chemicals and fuels from organic waste residues requires a parallel focus on the development and implementation of strategies to control the distribution of products. This study examined the feasibility of an electrofermentation approach, based on the introduction of a polarized (-700 mV vs. the standard hydrogen electrode) graphite electrode in the fermentation medium, to steer the product distribution during the conversion of organic substrates (glucose, ethanol, and acetate supplied as single compounds or in mixtures) by undefined mixed microbial cultures. In batch experiments, the polarized electrode triggered a nearly 20-fold increase (relative to open circuit controls) in the yield of isobutyrate production (0.43±0.01 vs. 0.02±0.02 mol mol glucose) during the anaerobic fermentation of the ternary mixture of substrates, without adversely affecting the rate of substrate bioconversion. The observed change in the fermentative metabolism was most likely triggered by the (potentiostatic) regulation of the oxidation-reduction potential of the reaction medium rather than by the electrode serving as an electron donor.
[Mh] Termos MeSH primário: Fontes de Energia Bioelétrica/microbiologia
Fermentação
Compostos Orgânicos/metabolismo
[Mh] Termos MeSH secundário: Técnicas de Cultura
Eletroquímica
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Organic Chemicals)
[Em] Mês de entrada:1708
[Cu] Atualização por classe:180118
[Lr] Data última revisão:
180118
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170505
[St] Status:MEDLINE
[do] DOI:10.1002/cssc.201700360


  10 / 35526 MEDLINE  
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[PMID]:28466599
[Au] Autor:Barwe S; Andronescu C; Masa J; Ventosa E; Klink S; Genç A; Arbiol J; Schuhmann W
[Ad] Endereço:Analytical Chemistry, Center for Electrochemical Sciences (CES), Ruhr-Universität Bochum, 44780, Bochum, Germany.
[Ti] Título:Polybenzoxazine-Derived N-doped Carbon as Matrix for Powder-Based Electrocatalysts.
[So] Source:ChemSusChem;10(12):2653-2659, 2017 06 22.
[Is] ISSN:1864-564X
[Cp] País de publicação:Germany
[La] Idioma:eng
[Ab] Resumo:In addition to catalytic activity, intrinsic stability, tight immobilization on a suitable electrode surface, and sufficient electronic conductivity are fundamental prerequisites for the long-term operation of particle- and especially powder-based electrocatalysts. We present a novel approach to concurrently address these challenges by using the unique properties of polybenzoxazine (pBO) polymers, namely near-zero shrinkage and high residual-char yield even after pyrolysis at high temperatures. Pyrolysis of a nanocubic prussian blue analogue precursor (K Mn [Co(CN) ] ⋅n H O) embedded in a bisphenol A and aniline-based pBO led to the formation of a N-doped carbon matrix modified with Mn Co O nanocubes. The obtained electrocatalyst exhibits high efficiency toward the oxygen evolution reaction (OER) and more importantly a stable performance for at least 65 h.
[Mh] Termos MeSH primário: Benzoxazinas/química
Carbono/química
Nitrogênio/química
Polímeros/química
[Mh] Termos MeSH secundário: Catálise
Cobalto/química
Eletroquímica
Manganês/química
Nanoestruturas/química
Pós
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Benzoxazines); 0 (Polymers); 0 (Powders); 3G0H8C9362 (Cobalt); 42Z2K6ZL8P (Manganese); 7440-44-0 (Carbon); N762921K75 (Nitrogen)
[Em] Mês de entrada:1707
[Cu] Atualização por classe:180118
[Lr] Data última revisão:
180118
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170504
[St] Status:MEDLINE
[do] DOI:10.1002/cssc.201700593



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