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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

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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...
678
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

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The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Effects of Chemicals: Overview01:27

Effects of Chemicals: Overview

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Drugs, encompassing various chemical compounds from natural sources, lab synthesis, or genetic engineering, elicit different biological responses in living organisms. Some of these responses are desirable or therapeutic, while others are undesirable. The primary goal of administering a drug is to achieve a therapeutic effect, that is, to address a specific disease or health condition. Any concurrent effects outside of this therapeutic outcome are considered undesirable. These undesirable...
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Chemical Reactions02:26

Chemical Reactions

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A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts.
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Updated: Jul 23, 2025

Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2
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NWChem:最近和正在进行的发展

Daniel Mejia-Rodriguez1, Edoardo Aprà2, Jochen Autschbach3

  • 1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.

Journal of chemical theory and computation
|July 17, 2023
PubMed
概括
此摘要是机器生成的。

本文详细介绍了NWChem计算化学套件的最新进展,涵盖了新的功能和接口. 它强调了量子计算集成和研究人员软件可访问性的改进.

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科学领域:

  • 计算化学计算化学
  • 量子计算模拟 量子计算模拟

背景情况:

  • NWChem 是一个广泛使用的开源计算化学软件包.
  • 持续开发对于保持计算化学的尖端能力至关重要.

研究的目的:

  • 总结一下NWChem计算化学套件的最新发展情况.
  • 突出最新稳定版本 (NWChem 7.2.0) 和开发分支的新功能和改进.
  • 讨论与量子计算模拟器和外部库的集成.

主要方法:

  • 对NWChem 7.2.0和主分支功能进行了审查.
  • 对量子计算模拟器接口的描述.
  • 对NWChem的GitHub存储库和容器化工作的概述.

主要成果:

  • 在NWChem 7.2.0.0.中提供了新的功能和输入块增强功能.
  • 已经开发了量子计算模拟器和外部库的接口.
  • 现在可以通过容器化和公共GitHub存储库访问NWChem.

结论:

  • NWChem套件经历了重大发展,提高了其功能和可访问性.
  • 未来的发展有望进一步整合新兴的计算范式.
  • 这些进展支持在计算化学研究中的更广泛的采用和应用.