A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules
Top Cited Papers
- 2 February 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 106 (9) , 1770-1783
- https://doi.org/10.1021/jp012602q
Abstract
No abstract availableThis publication has 58 references indexed in Scilit:
- The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio StudyThe Journal of Physical Chemistry A, 2000
- High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from DimethylnitramineThe Journal of Physical Chemistry A, 1999
- Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic PotentialsThe Journal of Physical Chemistry A, 1999
- DFT and ab Initio Study of the Unimolecular Decomposition of the Lowest Singlet and Triplet States of NitromethaneThe Journal of Physical Chemistry A, 1998
- Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic moleculesMolecular Physics, 1998
- Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) ConformersThe Journal of Physical Chemistry A, 1997
- Calculation of heats of sublimation and solid phase heats of formationMolecular Physics, 1997
- First-Principles Investigation of Nitrogen Nuclear Quadrupole Interactions in the RDX (C3H6N6O6) SystemThe Journal of Physical Chemistry, 1995
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Use of the electrostatic potential at the molecular surface to interpret and predict nucleophilic processesThe Journal of Physical Chemistry, 1990