A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of excitation manifolds defining higher--than--two-body components of the cluster operator inspired by CC(P;Q) moment expansions. The usefulness of the resulting methodology is illustrated by molecular examples where the goal is to recover the electronic energies obtained using the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT) when the noniterative triples corrections to CCSD fail.
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Micron
January 2025
CEMES-CNRS, 29 Rue Jeanne Marvig, Toulouse 31055, France.
Owing to its high spatial resolution and its high sensitivity to chemical element detection, transmission electron microscopy (TEM) technique enables to address high-level materials characterization of advanced technologies in the microelectronics field. TEM instruments fitted with various techniques are well-suited for assessing the local structural and chemical order of specific details. Among these techniques, 4D-STEM is suitable to estimate the strain distribution of a large field of view.
View Article and Find Full Text PDFCommun Biol
January 2025
Western Institute for Neuroscience, Western University, London, ON, Canada.
Our brain seamlessly integrates distinct sensory information to form a coherent percept. However, when real-world audiovisual events are perceived, the specific brain regions and timings for processing different levels of information remain less investigated. To address that, we curated naturalistic videos and recorded functional magnetic resonance imaging (fMRI) and electroencephalography (EEG) data when participants viewed videos with accompanying sounds.
View Article and Find Full Text PDFJ Hand Microsurg
March 2025
Orthopaedic Research Group, Coimbatore, Tamil Nadu, India.
Background: The Oxford Shoulder Score (OSS) is a well-established and extensively utilized shoulder score translated into Western and Asian languages for use in respective countries. Our study aimed to translate, cross-culturally adapt, and psychometrically validate the OSS in the Tamil language community.
Methods: The translation and cross-cultural adaptation were conducted according to previously established standards.
Adv Sci (Weinh)
January 2025
Department of Chemistry, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul, 03722, Republic of Korea.
Machine learning interatomic potentials (MLIPs) promise quantum-level accuracy at classical force field speeds, but their performance hinges on the quality and diversity of training data. An efficient and fully automated approach to sample chemical reaction space without relying on human intuition, addressing a critical gap in MLIP development is presented. The method combines the speed of tight-binding calculations with selective high-level refinement, generating diverse datasets that capture both equilibrium and reactive regions of potential energy surfaces.
View Article and Find Full Text PDFNeuroimage
February 2025
Institute of Neuroscience, National Yang Ming Chiao Tung University, Taipei, Taiwan; Brain Research Center, National Yang Ming Chiao Tung University, Taipei, Taiwan; Department of Education and Research, Taipei City Hospital, Taipei, Taiwan. Electronic address:
In recent decades, converging evidence has reached a consensus that human speech production is carried out by large-scale hierarchical network comprising both language-selective and domain-general systems. However, it remains unclear how these systems interact during speech production and the specific contributions of their component regions. By utilizing a series of meta-analytic approaches based on various language tasks, we dissociated four major systems in this study: domain-general, high-level language, motor-perception, and speech-control systems.
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