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相关概念视频

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
Crystal Density01:19

Crystal Density

The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...

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相关实验视频

Updated: Jun 28, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

基于实验的密度函数推,用于预测机械互锁分子中的特性.

Diego Benitez1, Ekaterina Tkatchouk, Il Yoon

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.

Journal of the American Chemical Society
|October 22, 2008
PubMed
概括

密度函数理论 (DFT) 努力准确预测机械互锁分子的特性. 新的M06功能显示结构和激发能量的精度提高,有助于分子设计.

科学领域:

  • 计算化学的计算化学
  • 纳米技术纳米技术
  • 材料科学 材料科学 材料科学

背景情况:

  • 机械互锁分子 (MIMs),如轮素和基,在分子电子学中至关重要,并有可能用于纳米执行器和药物输送.
  • 为了设计具有机械键的新型MIM,需要准确的定量标准来预测结构,结合和激发能.

研究的目的:

  • 评估密度函数理论 (DFT) 在预测与MIM相关的非共价结合复合物的特性方面的有效性.
  • 识别适合的DFT函数,用于MIM的精确计算设计.

主要方法:

  • 评估各种密度函数,包括M06-套件,用于预测模型的结构参数,结合能和激发能.
  • 将DFT结果与实验数据和实证力场 (DREIDING) 的比较.

主要成果:

  • 没有单个密度的功能证明是完全令人满意的;然而,M06-套件显示了显著的改进.
  • 与B3LYP.相比,M06的函数对平面间距离 (0.04 Å误差) 和激发能 (在0.08 eV范围内) 的精度得到了改进.
  • M06预测比实验值更强的结合 (+22.6 kcal mol-1),而B3LYP和DREIDING显示了低结合 (分别为-29和-15 kcal mol-1).

结论:

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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

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

相关实验视频

Last Updated: Jun 28, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

  • 与传统的功能相比,M06套密度函数为MIM的结构和电子属性提供了更高的精度.
  • 需要进一步精细化来解决绑定能量预测,但基于M06的DFT显示出指导先进分子机器合理设计的前景.