| 1. |
- Nicholls, Ian A., et al.
(författare)
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Rational design of biomimetic molecularly imprinted materials : theoretical and computational strategies for guiding nanoscale structured polymer development
- 2011
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Ingår i: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 400:6, s. 1771-1786
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Forskningsöversikt (refereegranskat)abstract
- In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
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| 2. |
- Öhrström, Lars, 1963
(författare)
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Now you see me too Attaching chiral molecules to a chiral framework allows their molecular structures to be determined
- 2016
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 353:6301, s. 754-755
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Forskningsöversikt (refereegranskat)abstract
- Knowledge of three-dimensional (3D) molecular structures is crucial for scientific advances in fields ranging from materials chemistry to medicine. For solar cell materials, human proteins, or new drugs, the revelation of the exact arrangement of atoms and bonds vastly advances understanding of their properties. On page 808 of this issue, Lee et al. (1) report an approach that allows better structural data to be obtained for large, complex organic molecules that are difficult to crystallize on their own.
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| 3. |
- Tehrani, Ali, 1976, et al.
(författare)
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Solubilization of hydrophobic dyes in surfactant solutions
- 2013
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Ingår i: Materials. - : MDPI AG. - 1996-1944. ; 6:2, s. 580-608
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Forskningsöversikt (refereegranskat)abstract
- In this paper, the use of surfactants for solubilization of hydrophobic organic dyes (mainly solvent and disperse dyes) has been reviewed. The effect of parameters such as the chemical structures of the surfactant and the dye, addition of salt and of polyelectrolytes, pH, and temperature on dye solubilization has been discussed. Surfactant self-assemble into micelles in aqueous solution and below the concentration where this occurs-the critical micelle concentration (CMC)-there is no solubilization. Above the CMC, the amount of solubilized dye increases linearly with the increase in surfactant concentration. It is demonstrated that different surfactants work best for different dyes. In general, nonionic surfactants have higher solubilization power than anionic and cationic surfactants. It is likely that the reason for the good performance of nonionic surfactants is that they allow dyes to be accommodated not only in the inner, hydrocarbon part of the micelle but also in the headgroup shell. It is demonstrated that the location of a dye in a surfactant micelle can be assessed from the absorption spectrum of the dye-containing micellar solution.
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| 4. |
- Ahrens, Lutz, et al.
(författare)
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Fate and effects of poly- and perfluoroalkyl substances in the aquatic environment: A review
- 2014
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Ingår i: Environmental Toxicology and Chemistry. - : Wiley. - 0730-7268 .- 1552-8618. ; 33, s. 1921-1929
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Forskningsöversikt (refereegranskat)abstract
- Polyfluoroalkyl and perfluoroalkyl substances (PFASs) are distributed ubiquitously in the aquatic environment, which raises concern for the flora and fauna in hydrosystems. The present critical review focuses on the fate and adverse effects of PFASs in the aquatic environment. The PFASs are continuously emitted into the environment from point and nonpoint sources such as sewage treatment plants and atmospheric deposition, respectively. Although concentrations of single substances may be too low to cause adverse effects, their mixtures can be of significant environmental concern. The production of C-8-based PFASs (i.e., perfluorooctane sulfonate [PFOS] and perfluorooctanoate [PFOA]) is largely phased out; however, the emissions of other PFASs, in particular short-chain PFASs and PFAS precursors, are increasing. The PFAS precursors can finally degrade to persistent degradation products, which are, in particular, perfluoroalkane sulfonates (PFSAs) and perfluoroalkyl carboxylates (PFCAs). In the environment, PFSAs and PFCAs are subject to partitioning processes, whereby short-chain PFSAs and PFCAs are mainly distributed in the water phase, whereas long-chain PFSAs and PFCAs tend to bind to particles and have a substantial bioaccumulation potential. However, there are fundamental knowledge gaps about the interactive toxicity of PFAS precursors and their persistent degradation products but also interactions with other natural and anthropogenic stressors. Moreover, because of the continuous emission of PFASs, further information about their ecotoxicological potential among multiple generations, species interactions, and mixture toxicity seems fundamental to reliably assess the risks for PFASs to affect ecosystem structure and function in the aquatic environment. (c) 2014 SETAC
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| 5. |
- Busch, Michael, 1983
(författare)
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Water oxidation: From mechanisms to limitations
- 2018
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Ingår i: Current Opinion in Electrochemistry. - : Elsevier BV. - 2451-9111 .- 2451-9103. ; 9, s. 278-284
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Forskningsöversikt (refereegranskat)abstract
- Water oxidation is a central reaction for energy conversion and storage. On the basis of the detailed analysis of different reaction mechanisms the limitations associated with the O2evolution reaction is analysed. We find that overpotentials lower than the 0.4 eV, which have been observed for a mono-nuclear mechanism, are possible if the problematic *-OOH intermediate is avoided. This is the case for the bi-nuclear and bi-functional reaction paths. 3-dimensional volcano plots are constructed and used to explore the performance of these reaction mechanisms. Our results suggest, that in contrast to previous analysis of the mono-nuclear mechanism, the true top of the water oxidation volcano is placed at slightly lower *=O binding energies of only 2.46 eV if combined with a suitable co-catalyst. On the basis of this new analysis, design criteria for improved catalysts are developed.
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| 6. |
- Grommet, Angela Beth, 1991, et al.
(författare)
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Molecular Photoswitching in Confined Spaces
- 2020
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Ingår i: Accounts of Chemical Research. - : American Chemical Society (ACS). - 0001-4842 .- 1520-4898. ; 53:11, s. 2600-2610
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Forskningsöversikt (refereegranskat)
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| 7. |
- Lundberg, Dan, 1975, et al.
(författare)
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Ester-based surfactants: Are they stable enough?
- 2023
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Ingår i: Journal of Surfactants and Detergents. - : Wiley. - 1558-9293 .- 1097-3958. ; 26:3, s. 229-236
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Forskningsöversikt (refereegranskat)abstract
- Surfactants with an ester bond connecting the polar headgroup and the hydrophobic tail are common. They are easy to synthesize, they can often be made from natural raw materials and their biodegradation profile is generally good, partly due to lipase or esterase catalyzed breakdown of the ester bond in sewage plants. A labile ester bond in the molecule may cause problems, however. Surfactants are often formulated at relatively high pH and it is important that they remain intact for a given period of time. In this article we discuss alkaline hydrolysis of different types of ester-based surfactants—cationic, anionic and nonionic—and also of surfactant mixtures. We show that the ester bond in a surfactant has a different hydrolysis pattern than ester bonds in non-surface active uncharged molecules. Cationic ester-based surfactants are hydrolyzed rapidly while anionic and also nonionic ester-containing surfactants are relatively resistant to hydrolysis.
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| 8. |
- Alekseeva, Svetlana, 1987, et al.
(författare)
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Single Particle Plasmonics for Materials Science and Single Particle Catalysis
- 2019
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Ingår i: ACS Photonics. - : American Chemical Society (ACS). - 2330-4022. ; 6:6, s. 1319-1330
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Forskningsöversikt (refereegranskat)abstract
- Single particle nanoplasmonic sensing and spectroscopy is a powerful and at the same time relatively easy-to-implement research method that allows monitoring of changes in the structure and properties of metal nanoparticles in real time and with only few restrictions in terms of surrounding medium, temperature and pressure. Consequently, it has been successfully used in materials science applications to, for instance, reveal the impact of size and shape of single metal nanoparticles on the thermodynamics of metal hydride formation and decomposition. In this Perspective, we review and discuss the research efforts that have spurred key advances in the development of single particle nanoplasmonic sensing and spectroscopy as a research tool in materials science. On this background we then assess the prospects and challenges toward its application in single particle catalysis, with the aim to enable operando studies of the relationship between metal nanoparticle structure or oxidation state and catalytic performance.
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| 9. |
- Björnehohn, E., et al.
(författare)
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Water at Interfaces
- 2016
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Ingår i: Chemical Reviews. - : American Chemical Society (ACS). - 0009-2665 .- 1520-6890. ; 116:13, s. 7698-7726
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Forskningsöversikt (refereegranskat)abstract
- The interfaces of neat water and aqueous solutions play a prominent role in many technological processes and in the environment. Examples of aqueous interfaces are ultrathin water films that cover most hydrophilic surfaces under ambient relative humidities, the liquid/solid interface which drives many electrochemical reactions, and the liquid/vapor interface, which governs the uptake and release of trace gases by the oceans and cloud droplets. In this article we review some of the recent experimental and theoretical advances in our knowledge of the properties of aqueous interfaces and discuss open questions and gaps in our understanding.
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| 10. |
- Das, Biswanath, et al.
(författare)
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The Impact of Ligand Carboxylates on Electrocatalyzed Water Oxidation
- 2021
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Ingår i: Accounts of Chemical Research. - : American Chemical Society (ACS). - 0001-4842 .- 1520-4898. ; 54:17, s. 3326-3337
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Forskningsöversikt (refereegranskat)abstract
- Fossil fuel shortage and severe climate changes due to global warming have prompted extensive research on carbon-neutral and renewable energy resources. Hydrogen gas (H-2), a clean and high energy density fuel, has emerged as a potential solution for both fulfilling energy demands and diminishing the emission of greenhouse gases. Currently, water oxidation (WO) constitutes the bottleneck in the overall process of producing H-2 from water. As a result, the design of efficient catalysts for WO has become an intensively pursued area of research in recent years. Among all the molecular catalysts reported to date, ruthenium-based catalysts have attracted particular attention due to their robust nature and higher activity compared to catalysts based on other transition metals. Over the past two decades, we and others have studied a wide range of ruthenium complexes displaying impressive catalytic performance for WO in terms of turnover number (TON) and turnover frequency (TOF). However, to produce practically applicable electrochemical, photochemical, or photo-electrochemical WO reactors, further improvement of the catalysts' structure to decrease the overpotential and increase the WO rate is of utmost importance. WO reaction, that is, the production of molecular oxygen and protons from water, requires the formation of an O-O bond through the orchestration of multiple proton and electron transfers. Promotion of these processes using redox noninnocent ligand frameworks that can accept and transfer electrons has therefore attracted substantial attention. The strategic modifications of the ligand structure in ruthenium complexes to enable proton-coupled electron transfer (PCET) and atom proton transfer (APT; in the context of WO, it is the oxygen atom (metal oxo) transfer to the oxygen atom of a water molecule in concert with proton transfer to another water molecule) to facilitate the O-O bond formation have played a central role in these efforts. In particular, promising results have been obtained with ligand frameworks containing carboxylic acid groups that either are directly bonded to the metal center or reside in the close vicinity. The improvement of redox and chemical properties of the catalysts by introduction of carboxylate groups in the ligands has proven to be quite general as demonstrated for a range of mono- and dinudear ruthenium complexes featuring ligand scaffolds based on pyridine, imidazole, and pyridazine cores. In the first coordination sphere, the carboxylate groups are firmly coordinated to the metal center as negatively charged ligands, improving the stability of the complexes and preventing metal leaching during catalysis. Another important phenomenon is the reduction of the potentials required for the formation of higher valent intermediates, especially metal-oxo species, which take active part in the key O-O bond formation step. Furthermore, the free carboxylic acid/carboxylate units in the proximity to the active center have shown exciting proton donor/acceptor properties (through PCET or APT, chemically noninnocent) that can dramatically improve the rate as well as the overpotential of the WO reaction.
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