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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Abstract We present a new framework integrating the AI model GPT‐4 into the iterative process of reticular chemistry experimentation, leveraging a cooperative workflow of interaction between AI and a human researcher. This GPT‐4 Reticular Chemist is an integrated system composed of three phases. Each of these utilizes GPT‐4 in various capacities, wherein GPT‐4 provides detailed instructions for chemical experimentation and the human provides feedback on the experimental outcomes, including both success and failures, for the in‐context learning of AI in the next iteration. This iterative human‐AI interaction enabled GPT‐4 to learn from the outcomes, much like an experienced chemist, by a prompt‐learning strategy. Importantly, the system is based on natural language for both development and operation, eliminating the need for coding skills, and thus, make it accessible to all chemists. Our collaboration with GPT‐4 Reticular Chemist guided the discovery of an isoreticular series of MOFs, with each synthesis fine‐tuned through iterative feedback and expert suggestions. This workflow presents a potential for broader applications in scientific research by harnessing the capability of large language models like GPT‐4 to enhance the feasibility and efficiency of research activities.
In this paper we show how to relate a form of high-dimensional complexity to chaotic and other types of dynamical systems. The derivation shows how "near-chaotic" complexity can arise without the presence of homoclinic tangles or positive Lyapunov exponents. The relationship we derive follows from the observation that the elements of invariant finite integer lattices of high-dimensional dynamical systems can, themselves, be viewed as single integers rather than coordinates of a point in n-space. From this observation it is possible to construct high-dimensional dynamical systems which have properties of shifts but for which there is no conventional topological conjugacy to a shift. The particular manner in which the shift appears in high-dimensional dynamical systems suggests that some forms of complexity arise from the presence of chaotic dynamics which are obscured by the large dimensionality of the system domain.
Abstract The reaction with the phenanthroline‐ligated perfluoroalkyl copper reagents is applied to a wide range of heteroaromatic bromides.
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
We use first-principles computations to investigate whether the band gap of pyrite FeS${}_{2}$ can be increased by alloying in order to make it a more effective photovoltaic material. In addition to the isostructural compounds that have a larger band gap (ZnS${}_{2}$, RuS${}_{2}$, OsS${}_{2}$), we evaluate non-rare-earth isovalent alloying candidates among all metals, transition metals, and semiconductor elements up to group IV and period 6 in the periodic table. From this screening procedure, we find that the group II elements (Be, Mg, Ca, Sr, Ba) and Cd have higher band gaps in the pyrite structure than FeS${}_{2}$. Practical band gap enhancement is observed only in the Ru and Os alloyed systems, but their incorporation into pyrite may be severely limited by the large positive enthalpy of mixing. All other candidate $(\mathrm{Fe},\mathrm{M}){\mathrm{S}}_{2}$ systems exhibit very large gap bowing effects such that the band gap at intermediate compositions is even lower than that of FeS${}_{2}$. Positive correlations between immiscibility and differences in electronegativity and Shannon ionic radius are observed.
MOF-711 is constructed from zirconium oxide SBUs and benzenedicarboxylate linkers. Rotational distortion differentiates the Zr ions into three types. We show the complexity of these crystals, which are best described from the ‘eye’ of the molecule.
Abstract Die Ursprünge der aktivitätsbasierten Sensorik (ABS) liegen in der supramolekularen Chemie und der Entwicklung selektiver chemischer Rezeptoren nach dem Schlüssel‐Schloss‐Prinzip. In kurzer Zeit hat sich daraus ein eigenes Forschungsgebiet entwickelt, in dem die Synthese und Regulierung chemischer Moleküle zur Vermittlung biologischer Signal‐ und Stresskaskaden – insbesondere Metallionen und niedermolekulare Substanzen – untersucht werden. In chemischen Reaktionen wird die unterschiedliche Reaktivität biologischer Moleküle genutzt, um mit selektiven und empfindlichen Synthesemethoden ihre Rolle in komplexen lebenden Systemen aufzuklären. Die große Anwendungsbreite dieses reaktionsgetriebenen Ansatzes erleichtert den Einsatz auf Plattformen für die Bildgebung, von Fluoreszenz und Lumineszenz über Photoakustik und Magnetresonanz bis zur PET. Der Einsatz von ABS‐Methoden wird auch auf weitere Felder ausgeweitet, z. B. für die Suche nach Wirkstoffen und Materialien.
Este artigo amplia o diagnóstico de Tom Slater sobre as causas da gentrificação da pesquisa recente sobre gentrificação. Ele argumenta que o deslocamento de denúncia para celebração da gentrificação, a elisão do deslocamento dos residentes estabelecidos e o foco eufemístico em "mesclagem social" participam de um padrão de invisibilidade da classe operária na esfera pública e na investigação social. Essa obliteração do proletariado na cidade é reforçada pela heteronomia crescente da pesquisa urbana, na medida em que ela se torna mais ligada estreitamente aos interesses dos governantes da cidade. Ambas as tendências revelam e incitam a transformação do papel do Estado, de provedor de assistência social para populações de renda mais baixa para o de fornecedor de serviços e amenidades empresariais para urbanitas de classe média e alta , entre os quais a limpeza, no ambiente construído e nas ruas, dos detritos físicos e humanos engendrados pela desregulação econômica e o corte de gastos de previdência social. Para construir melhores modelos do nexo em transformação entre classe e espaço na cidade neoliberal, precisamos ressituar a gentrificação numa perspectiva mais ampla, revisando a análise de classe para capturar a (de)formação do proletariado pós-industrial, resistindo às seduções das problemáticas pré-fabricadas das ações políticas e dando destaque ao Estado como produtor da desigualdade socioespacial.