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相关概念视频

Hydrogen Bonds01:04

Hydrogen Bonds

13.0K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
13.0K
Hydrogen Bonds00:26

Hydrogen Bonds

129.7K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
129.7K
Valence Bond Theory02:45

Valence Bond Theory

49.3K
Overview of Valence Bond Theory
49.3K
Valence Bond Theory02:42

Valence Bond Theory

11.1K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.1K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

34.6K
Bond Polarity
34.6K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

1.7K
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
1.7K

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相关实验视频

Updated: Jan 12, 2026

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

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债券基准:对DFT函数的焦点分析和评估.

Erica C Mitchell1, Lucas Azevedo Santos2, Pascal Vermeeren2

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA.

Journal of computational chemistry
|November 8, 2025
PubMed
概括

这项研究对键的密度函数近似进行了基准测试. 甲基混合物M06-2X和分散校正的GGAsBLYP-D3 (BJ) /BLYP-D4在结相互作用方面表现出色.

关键词:
结合集群理论结合集群理论密度函数理论密度函数理论焦点点分析分析的焦点点.债券基准指标的基准价格

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

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

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相关实验视频

Last Updated: Jan 12, 2026

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

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

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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科学领域:

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

背景情况:

  • 准确描述键在化学和生物学中至关重要.
  • 密度函数近似 (DFAs) 被广泛使用,但它们的性能不同.
  • 需要一个系统的基准来指导选择合适的DFAs.

研究的目的:

  • 系统地评估60密度函数的性能,以描述键.
  • 为了确定各种系统的最佳性能函数,从小型复杂物到更大的分子.
  • 为未来涉及键的计算研究提供参考数据.

主要方法:

  • 层次化,融合的初始基准研究.
  • 焦点分析 (FPA) 通过使用高水平波函数方法 (高达CCSDT (Q) 和CCSDT (T)) 推断到ab initio极限.
  • 对60个密度函数的评估,包括分散校正的变异,与准确的参考数据对比.

主要成果:

  • 超混合动力M06-2X在键能量和几何学上表现出最佳的整体性能.
  • 分散校正的GGA,BLYP-D3 (BJ) 和BLYP-D4也提供了准确的结果,并且具有成本效益.
  • FPA的键能量汇聚到几十分之一的kcalmol-1.1以内.

结论:

  • 推M06-2X作为键研究的高性能功能.
  • BLYP-D3 (BJ) 和BLYP-D4为大规模计算提供了准确而高效的替代方案.
  • 这一基准为在计算化学研究中选择DFAs提供了有价值的指导.