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相关概念视频

Sampling Plans01:23

Sampling Plans

208
Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
208
Sampling Methods: Overview01:06

Sampling Methods: Overview

375
A sample refers to a smaller subset representative of a larger population. In analytical chemistry, studying or analyzing an entire population is often impractical or impossible. Therefore, samples are used to draw inferences and generalize the whole population. The sampling method selects individuals or items from a population to create a sample. Standard sampling methods include random, judgemental, systematic, stratified, and cluster sampling. 
In analytical chemistry, the choice of...
375
Sampling Distribution01:12

Sampling Distribution

13.0K
Given simple random samples of size n from a given population with a measured characteristic such as mean, proportion, or standard deviation for each sample, the probability distribution of all the measured characteristics is called a sampling distribution. How much the statistic varies from one sample to another is known as the sampling variability of a statistic. You typically measure the sampling variability of a statistic by its standard error. The standard error of the mean is an example...
13.0K
Cluster Sampling Method01:20

Cluster Sampling Method

12.0K
Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
12.0K
Sampling Continuous Time Signal01:11

Sampling Continuous Time Signal

276
In signal processing, a continuous-time signal can be sampled using an impulse-train sampling technique, followed by the zero-order hold method. Impulse-train sampling involves the use of a periodic impulse train, which consists of a series of delta functions spaced at regular intervals determined by the sampling period. When a continuous-time signal is multiplied by this impulse train, it generates impulses with amplitudes corresponding to the signal's values at the sampling points.
In the...
276
Random Sampling Method01:09

Random Sampling Method

11.2K
Sampling is a technique to select a portion (or subset) of the larger population and study that portion (the sample) to gain information about the population. Data are the result of sampling from a population. The sampling method ensures that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest. Among the various sampling methods used by...
11.2K

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Dual-Color Fluorescence Cross-Correlation Spectroscopy to Study Protein-Protein Interaction and Protein Dynamics in Live Cells
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在自适应抽样配置交互 (ASCI) 参考函数上的动态相关性:ASCI-DSRG-MRPT2

Jae Woo Park1

  • 1Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea.

Journal of chemical theory and computation
|August 23, 2023
PubMed
概括
此摘要是机器生成的。

本研究介绍了适应性采样配置交互自相一致场 (ASCI-SCF) 与第二阶扰动理论 (PT2) 进行准确的量子化学. 新的ASCI-DSRG-MRPT2方法有效地捕捉了挑战性系统中的动态电子相关性.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 理论化学 理论化学

背景情况:

  • 精确的量子化学方法需要平衡静态和动态电子相关性.
  • 强烈相关联的系统需要大量的活跃空间来进行静态相关联和动态相关联的纠正.

研究的目的:

  • 实施和评估基于自适应采样配置交互自相一致场 (ASCI-SCF) 方法的动态相关性第二阶扰动理论.
  • 在ASCI框架内引入无旋转驱动的相似性重规范化组二次多引用扰动理论 (DSRG-MRPT2).

主要方法:

  • 实施无旋转的DSRG-MRPT2.2.
  • 通过使用放松的哈密尔顿式来推断ASCI+PT2能量.
  • 将ASCI-DSRG-MRPT2方法应用于各种化学系统.

主要成果:

  • 根据CASSCF,ASCI + PT2的能量外推近了DSRG-MRPT2.
  • 精确计算铁烯,聚烯和烯的自旋状态能量差距.
  • 精确计算了甲被FeO+和cethrene氧化成电循环环的反应能量.

结论:

  • 开发的ASCI-DSRG-MRPT2方法为描述动态电子相关性提供了准确而高效的方法.
  • 这种方法适用于研究高度相关的系统和复杂的化学反应.