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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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

1.1K
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...
1.1K
Van der Waals Interactions01:24

Van der Waals Interactions

64.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.1K
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.6K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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The Born-Haber Cycle02:44

The Born-Haber Cycle

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Lattice Energy 
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

34.7K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
34.7K
The de Broglie Wavelength02:32

The de Broglie Wavelength

26.0K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
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Updated: Jul 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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简单,高效和通用的能量分解分析方法基于分散校正密度功能理论.

Tian Lu1, Qinxue Chen1

  • 1Beijing Kein Research Center for Natural Sciences, Beijing 100024, P.R. China.

The journal of physical chemistry. A
|August 15, 2023
PubMed
概括
此摘要是机器生成的。

一种新的能量分解分析 (EDA) 方法,sobEDA,为研究化学相互作用提供了通用和高效的方法. 一种变体sobEDAw准确分析弱相互作用,为理论化学家提供了宝贵的见解.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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相关实验视频

Last Updated: Jul 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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科学领域:

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

背景情况:

  • 能量分解分析 (EDA) 对于理解化学相互作用至关重要.
  • 现有的EDA方法可能在计算上昂贵或范围有限.
  • 准确分析弱相互作用和复杂系统仍然是一个挑战.

研究的目的:

  • 开发一种基于分散校正的DFT的新,高效和通用EDA策略.
  • 引入一个专门的变体 (sobEDAw) 进行精确的弱相互作用能量分解.
  • 为理论化学家提供方便的实现,使用广泛可用的软件.

主要方法:

  • 使用分散校正密度函数理论 (DFT) 开发 sobEDA 方法.
  • 引入 sobEDAw 变体用于增强弱相互作用分析.
  • 通过一个shell脚本 (sobEDA.sh) 实现,集成Gaussian和Multiwfn.

主要成果:

  • sobEDA展示了普遍性,适用于各种系统,包括弱相互作用和开放系统.
  • sobEDA在计算上是高效的,成本大约是标准DFT计算的两倍.
  • sobEDAw与对称性适应的弱相互作用扰动理论相比,准确地复制了分散与静电能量比率.

结论:

  • 拟议的sobEDA和sobEDAw方法为能量分解分析提供了实用和高效的方法.
  • 这些方法通过各种示例得到验证,证明了它们在研究各种化学系统中的实用性.
  • 方便的实施方便了理论化学家的更广泛采用.