Unlocking 17O Natural-Abundance Nuclear Magnetic Resonance Detection in Solids

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• Química y materiales/Química molecular y computacional25 de sept de 2026

  A Coordination Cage That Shrinks via Single-Site Labilization to Reshape Encapsulated Guests

  This design enables the cage to switch between expanded and contracted states without releasing its guest, thereby mechanically controlling the guest’s shape.

  Kenta Iizuka, Hiroki Takezawa, Makoto Fujita — Journal of the American Chemical Society

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• Química y materiales/Química molecular y computacional25 de sept de 2026

  A System-Independent Metadynamics Strategy for Reactive Training Data: Application to Gas-Phase Organic Reactions

  Within a concurrent-learning workflow, this produces OpenRxn26, a dataset of 1.8~M DFT-labeled configurations covering neutral singlet unimolecular reactions in the H/C/N/O chemical space ($N_{h}eavy\le 30$), containing reactive atomic environments underrepresented in community datasets.

  Wanrun Jiang, Jinzhe Zeng, Manyi Yang y 2 más — arXiv

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• Química y materiales/Química molecular y computacional25 de sept de 2026

  A Task-Based Framework for Evaluating Raman Spectral Quality Measures

  We present a controlled-perturbation framework for testing this relationship.

  Xiuyi Qin — arXiv

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• Química y materiales/Química molecular y computacional25 de sept de 2026

  Full-frequency GW from Cayley-transformed self-energy moments

  We reformulate this approximation, representing the particle and hole parts of the GW self-energy through a highly compact set of Cayley-transformed moment constraints.

  Marcus K. Allen, George H. Booth — arXiv

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• Química y materiales/Química molecular y computacional25 de sept de 2026

  The phosphorus analogues of diazomethane and isomeric diazirine

  Here, the authors report the preparation and characterization of methyleneaminophosphinidene and 3H-azaphosphirine.

  Junjie Jiang, Yixin Guo, Yuyang Li y 5 más — Nature Communications

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