The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study
Advanced Science, EarlyView.Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley +1 more source
Physics‐Embedded Neural Network: A Novel Approach to Design Polymeric Materials
Advanced Science, EarlyView.Traditional black‐box models for polymer mechanics rely solely on data and lack physical interpretability. This work presents a physics‐embedded neural network (PENN) that integrates constitutive equations into machine learning. The approach ensures reliable stress predictions, provides interpretable parameters, and enables performance‐driven, inverse ...
Siqi Zhan +8 more
wiley +1 more source
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
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Structures of the reaction products of lithium metal with N,N-di-methyl-acetamide and tetra-methyl-urea. [PDF]
Acta Crystallogr E Crystallogr CommunPurdy A, Butcher RJ.
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Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2
Advanced Science, EarlyView.Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu +5 more
wiley +1 more source
Motion-Preserving Bilateral Isthmus Screw Fixation for Unstable Hangman's Fracture: A Case Report. [PDF]
J Orthop Case RepLaura Lupi V +3 more
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The C2-equivariant unstable homotopy theory
, 2019 Thesis (Ph. D.)--University of Rochester. Department of Mathematics, 2019.In this thesis, we give the equivariant generalizations of the EHP sequence for G = C2 and C2-Lambda algebra, which are the systematic tools for computations of the homotopy groups
Ravenel, Douglas C., Yigit, Ugur
core
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
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Case of solitary aneurysmal bone cyst of the axis (C2) presenting with pathological odontoid fracture. [PDF]
Surg Neurol IntDomenico P +3 more
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Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy
Advanced Science, EarlyView.A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim +5 more
wiley +1 more source