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相关概念视频

Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

2.4K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
2.4K
Modified Boxplots00:57

Modified Boxplots

9.6K
A standard box and whisker plot informs us about the spread of the data in a given sample. One can identify the minimum value, maximum value, first quartile value, second quartile or median value, and third quartile.
However, the box plot does not tell the reader about outliers - values that lie far from the center of the data. We can modify the standard box and whisker plot to identify the outliers and visualize the actual spread of the data in a sample.
Initially, we calculate the adjusted...
9.6K
Expected Frequencies in Goodness-of-Fit Tests01:19

Expected Frequencies in Goodness-of-Fit Tests

2.5K
A goodness-of-fit test is conducted to determine whether the observed frequency values are statistically similar to the frequencies expected for the dataset. Suppose the expected frequencies for a dataset are equal such as when predicting the frequency of any number appearing when casting a die. In that case, the expected frequency is the ratio of the total number of observations (n)  to the number of categories (k).
2.5K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.3K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.3K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.0K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.0K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.0K
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...
1.0K

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相关实验视频

Updated: Jun 26, 2025

Large-scale Reconstructions and Independent, Unbiased Clustering Based on Morphological Metrics to Classify Neurons in Selective Populations
12:27

Large-scale Reconstructions and Independent, Unbiased Clustering Based on Morphological Metrics to Classify Neurons in Selective Populations

Published on: February 15, 2017

7.0K

在集群中评估不协调性:开发和验证最小信息分区函数.

Roope Halonen1

  • 1Center for Joint Quantum Studies and Department of Physics, School of Science, Tianjin University, 92 Weijin Road, Tianjin 300072, China.

Journal of chemical theory and computation
|May 15, 2024
PubMed
概括

本研究介绍了集群热力学的一个改进的统计模型,包括振动和配置不协调性. 该模型准确地预测了热力学特性和核化障碍,推动了新的粒子形成研究.

科学领域:

  • 化学物理 化学物理
  • 热力学是一种热力学.
  • 计算化学计算化学

背景情况:

  • 准确的热力学计算对于集群动力学和新粒子形成至关重要.
  • 对于复杂的系统,统计力学方法缺乏精度.

研究的目的:

  • 开发一个改进的统计模型,包括振动和配置不和性.
  • 准确预测分子的热力学特性和核化障碍.

主要方法:

  • 开发了一个新的分区函数,用一个输入参数计算振动不和性.
  • 在统计模型中纳入了配置不和性.
  • 执行了多达14个单体的集群的蒙特卡洛模拟.

主要成果:

  • 该模型准确地复制了2kBT内的自由能量和集群化温度.
  • 证明了模型在气相核中捕获热力学障碍的能力.
  • 验证了模型在经典极限中的有效性.

结论:

  • 增强的统计模型为集群提供了准确的热力学预测.
  • 该方法可转移到复杂的分子系统,并与大气集群相关.

更多相关视频

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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Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ
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Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ

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相关实验视频

Last Updated: Jun 26, 2025

Large-scale Reconstructions and Independent, Unbiased Clustering Based on Morphological Metrics to Classify Neurons in Selective Populations
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Large-scale Reconstructions and Independent, Unbiased Clustering Based on Morphological Metrics to Classify Neurons in Selective Populations

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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

Published on: April 8, 2020

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Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ
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Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ

Published on: December 16, 2019

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