Density‐functional investigation of some decomposition routes of methyl nitrate
- 1 January 1997
- journal article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 64 (2) , 205-210
- https://doi.org/10.1002/(sici)1097-461x(1997)64:2<205::aid-qua7>3.0.co;2-#
Abstract
No abstract availableKeywords
This publication has 11 references indexed in Scilit:
- Electron Affinity of Hydrogen Peroxide and the [H2,O2]•- Potential Energy Surface. A Comparative DFT and ab Initio StudyThe Journal of Physical Chemistry, 1996
- Hybrid density functional theory study of proton transfer between methane and methyl radicalChemical Physics Letters, 1995
- Theoretical Study of the Gas-Phase Structure, Thermochemistry, and Decomposition Mechanisms of NH4NO2 and NH4N(NO2)2The Journal of Physical Chemistry, 1995
- DFT study of the Diels–Alder reactions between ethylene with buta-1,3-diene and cyclopentadieneJournal of the Chemical Society, Perkin Transactions 2, 1995
- Density Functional Theory Isotope Effects and Activation Energies for the Cope and Claisen RearrangementsJournal of the American Chemical Society, 1994
- A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correctionChemical Physics Letters, 1994
- Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B, 1992
- Thermochemical Modeling: I. Application to Decomposition of Energetic MaterialsPublished by Springer Nature ,1990
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- A Reaction Mechanism in the Shock Initiation of Detonation. A Theoretical StudyPublished by Springer Nature ,1981