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Updated: May 11, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

S Appalakondaiah1, G Vaitheeswaran, S Lebègue

  • 1Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Andhra Pradesh, Hyderabad 500 046, India.

The Journal of Chemical Physics
|May 17, 2013
PubMed
Summary

This study details the structural and vibrational properties of solid nitromethane using density functional calculations. It reveals a phase transition around 10-12 GPa and provides insights into its electronic and optical properties.

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