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Chemical Shift: Internal References and Solvent Effects01:17

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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.
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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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NWChem: Recent and Ongoing Developments.

Daniel Mejia-Rodriguez1, Edoardo Aprà2, Jochen Autschbach3

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Journal of Chemical Theory and Computation
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This paper details recent advancements in the NWChem computational chemistry suite, covering new features and interfaces. It highlights improvements in quantum computing integration and software accessibility for researchers.

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Area of Science:

  • Computational Chemistry
  • Quantum Computing Simulation

Background:

  • NWChem is a widely used open-source computational chemistry software package.
  • Continuous development is essential for maintaining cutting-edge capabilities in computational chemistry.

Purpose of the Study:

  • To summarize recent developments in the NWChem computational chemistry suite.
  • To highlight new functionalities and improvements in the latest stable release (NWChem 7.2.0) and development branch.
  • To discuss integration with quantum computing simulators and external libraries.

Main Methods:

  • Review of NWChem 7.2.0 and master branch functionalities.
  • Description of interfaces to quantum computing simulators.
  • Overview of NWChem's GitHub repository and containerization efforts.

Main Results:

  • New functionalities and input block enhancements are available in NWChem 7.2.0.
  • Interfaces for quantum computing simulators and external libraries have been developed.
  • NWChem is now accessible via containerization and a public GitHub repository.

Conclusions:

  • The NWChem suite has seen significant development, enhancing its capabilities and accessibility.
  • Future developments promise further integration with emerging computational paradigms.
  • These advancements support broader adoption and application in computational chemistry research.