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相关概念视频

Cluster Sampling Method01:20

Cluster Sampling Method

11.6K
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...
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Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

911
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and signal-to-noise ratio for the analyte. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
911
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

973
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
973
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

398
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
398
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

191
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
191
Multicompartment Models: Overview01:14

Multicompartment Models: Overview

102
Multicompartment models are mathematical constructs that depict how drugs are distributed and eliminated within the body. They segment the body into several compartments, symbolizing various physiological or anatomical areas connected through drug transfer processes such as absorption, metabolism, distribution, and elimination.
These models offer a more comprehensive representation of drug behavior in the body than one-compartment models. They accommodate the complexity of drug distribution,...
102

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相关实验视频

Updated: Jun 7, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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一种"终极"的合集群方法,完全基于T2.

Zachary W Windom1, Ajith Perera1, Rodney J Bartlett1

  • 1Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

The Journal of chemical physics
|November 11, 2024
PubMed
概括

这项研究引入了一种新的合集群方法等级,仅使用双电子激发 (T2) 来有效地建模分子中的复杂电子相关性. 这些方法提供了与更复杂的计算可比的准确结果,并降低了计算成本.

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:

  • 结合集群方法对于准确的电子结构计算至关重要.
  • 现有的方法与多种电子相关性类型相扎.
  • 高级激发 (T2m) 提高了准确性,但增加了计算成本.

研究的目的:

  • 开发基于T2运算符的计算效率高的"终极"合集群方法.
  • 模拟方法的准确性,包括更高等级的激发.
  • 系统地考虑更高阶的电子相关性.

主要方法:

  • 引入了增强T2方法的层次结构.
  • 使用了多体扰动理论 (MBPT) 的因数定理.
  • 应用期望值合集群理论.

主要成果:

  • 方法是正确的通过在MBPT.PT中指定的顺序.
  • 对于动态相关性,等级归结为标准的合双极可接受 (CCD).
  • 对于具有非动态和静态相关的系统,提高了准确性.

结论:

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Automated Sample Multiplexing by using Combined Precursor Isotopic Labeling and Isobaric Tagging cPILOT
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  • 拟议的增强T2方法提供了一个计算效率高的替代方案.
  • 最便宜的方法模拟O(N10) CCDQ精度与O(N6) 的成本.
  • 对于分子中的多种电子关联模式有效.