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Updated: Jun 5, 2025

Measurement of the Directional Information Flow in fNIRS-Hyperscanning Data using the Partial Wavelet Transform Coherence Method
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Published on: September 3, 2021

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当地波函数嵌入:PNO-LCCSD中的相关区域-T-F12计算

Hans-Joachim Werner1, Andreas Hansen2

  • 1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

The journal of physical chemistry. A
|December 5, 2024
PubMed
概括

对大分子的精确反应能量可以通过将高水平量子相关性集中在反应中心附近的一个小区域上来计算. 这种"区域方法"显著降低了计算成本,同时保持了化学反应能量的高精度.

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