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相关概念视频

Sampling Methods: Overview01:06

Sampling Methods: Overview

2.1K
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...
2.1K
Random Sampling Method01:09

Random Sampling Method

14.0K
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...
14.0K
Sampling Methods: Sample Types01:18

Sampling Methods: Sample Types

2.0K
Sampling materials are classified into three main types: solid, liquid, and gas.
Solid samples include a variety of substances, such as sediments from water bodies, soil, metals, and biological tissues. Two standard methods for extracting sediments from water bodies are grab sampling and piston coring. Grab sampling involves using a device to collect a discrete sediment sample from the bottom of a water body with minimal disturbance. Grab samples do not always represent the entire area due to...
2.0K
Cluster Sampling Method01:20

Cluster Sampling Method

13.9K
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...
13.9K
Sampling Theorem01:15

Sampling Theorem

1.2K
In signal processing, the analysis of continuous-time signals, denoted as x(t), often involves sampling techniques to convert these signals into discrete-time signals. This process is essential for digital representation and manipulation. A critical component in sampling is the train of impulses, characterized by the sampling interval and the sampling frequency. The relationship between these parameters and the original signal's properties dictates the success of the sampling process.
1.2K
Sampling Plans01:23

Sampling Plans

866
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...
866

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相关实验视频

Updated: Jan 10, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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增强的表面跳跃方法用于采样罕见的非亚迪亚巴特事件.

Yangqiu Liu1, Wei-Hai Fang1,2, Ganglong Cui1,2

  • 1Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, P.R. China.

Journal of chemical theory and computation
|November 27, 2025
PubMed
概括

我们开发了一种新的非adiabatic事件采样方法,将最少的开关表面跳跃 (FSSH) 与增强的采样相结合. 这种方法有效地捕获罕见的过渡事件和衰变通道,加速模拟并降低计算成本.

科学领域:

  • 计算化学计算化学
  • 化学动力学 化学动力学
  • 理论化学 理论化学

背景情况:

  • 非反应性事件在化学反应中至关重要,但很难模拟.
  • 像最少开关表面跳跃 (FSSH) 这样的标准方法与罕见事件和高能障碍作斗争.

研究的目的:

  • 开发一种增强的非adiabatic事件采样方法.
  • 为了提高模拟罕见的非adiabatic过渡和衰变通道的效率和准确性.

主要方法:

  • 加强采样技术与最少开关表面跳跃 (FSSH) 方法的整合.
  • 引入一个偏差函数来指导穿越能源障碍的轨迹.
  • 基于债券长度差异和根-平均-平方偏差的两个偏差函数的开发.

主要成果:

  • 新方法有效地采样罕见的非adiabatic过渡事件.
  • 它成功地捕获了反应剂和产品之间的各种衰变通道.
  • 偏差函数加快模拟并降低计算成本.

结论:

  • 结合FSSH和增强采样方法,为研究复杂化学动态提供了强大的工具.

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相关实验视频

Last Updated: Jan 10, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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  • 这种方法克服了模拟罕见事件的标准FSSH的局限性.
  • 它提供了一种计算效率高的方法来探索各种反应途径.