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Updated: Jul 1, 2025

Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ
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机器学习 K-Means 集群在交互分离密度拟合算法:在平面波中推进精确和高效的立方缩放密度功能扰乱理论计算.

Jielan Li1, Liu Yang1, Lingyun Wan1

  • 1Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics and Anhui Center for Applied Mathematics, University of Science and Technology of China, Hefei, Anhui 230026, China.

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

一个新的机器学习K-means算法加速了密度函数扰动理论 (DFPT) 的计算. 这种方法提高了融合,并降低了格子动力学模拟的计算成本.

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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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