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相关概念视频

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

1.2K
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
1.2K
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

1.3K
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
1.3K

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相关实验视频

Updated: Jan 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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密度函数化的QM/MM为Solvated系统提供了化学精度.

Xin Chen1,2, Jessica A Martinez B1,2, Xuecheng Shao1,2,3

  • 1Department of Physics, Rutgers University, Newark, New Jersey 07102, United States.

Journal of chemical theory and computation
|October 15, 2025
PubMed
概括
此摘要是机器生成的。

本研究将量子力学/分子力学 (QM/MM) 重构为使用密度函数理论 (DFT) 的完全量子力学理论. 这种新的方法可以快速实现QM/MM系统的化学精度,包括溶解分子和材料.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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High Resolution Physical Characterization of Single Metallic Nanoparticles
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相关实验视频

Last Updated: Jan 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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High Resolution Physical Characterization of Single Metallic Nanoparticles
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High Resolution Physical Characterization of Single Metallic Nanoparticles

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科学领域:

  • 计算化学计算化学
  • 量子力学就是量子力学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 量子力学/分子力学 (QM/MM) 是一种混合方法,它结合了量子力学 (QM) 和分子力学 (MM).
  • 准确的QM/MM模拟需要对QM和MM子系统及其相互作用进行一致的处理.
  • 现有的QM/MM方法在准确描述接口和确保一致性方面面临挑战.

研究的目的:

  • 通过密度函数理论 (DFT) 将 QM/MM 重构为一个完全的量子力学理论.
  • 开发一种方法,在DFT层面处理QM和MM子系统,包括它们的相互作用.
  • 为了实现化学精度的快速趋同,随着质量管理子系统规模的增加.

主要方法:

  • 用密度函数理论 (DFT) 对QM和MM子系统进行QM/MM的重构.
  • 为MM子系统分配一个特设的电子密度,并应用无轨道的DFT函数.
  • 使用无轨密度函数来处理QM/MM相互作用,包括库伦,交换,相关性和保利排斥.
  • 利用数据驱动的多体MM力场,以与DFT函数保持一致.

主要成果:

  • 证明了前所未有的,随着QM子系统规模的增加,化学精度的非常快速趋同.
  • 成功地将该方法应用于各种水溶系统.
  • 通过对水体,集群,溶解葡萄糖,水离子和MoS2单层的试点研究来验证该方法.

结论:

  • 拟议的QM/MM重构提供了一个强大的,高效的全量子力学方法.
  • 该方法在精确模拟复杂的化学和材料系统方面具有显著的前景.
  • 这项工作提升了基于DFT的模拟能力,用于交互的QM/MM子系统.