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| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |
 | Truong, Thanh | High level ab initio and density functional theory evaluation of combustion reaction energetics: NO2 and HONO elimination from dimethylnitramine | Dimethylnitramine (DMNA) is used as a model system for investigating accurate and efficient electronic structure methods for nitramines. Critical points on the potential energy surfaces of DMNA, CH3NCH3, CH3NCH2, NO2, HONO, and the transition state to HONO elimination were located through geometry o... | Dimethylnitramine; DMNA; Nitramines; Combustion reaction energetics | 1999 |
| 2 |
| Truong, Thanh | Importance of polarization in simulations of condensed phased energetic materials | An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resul... | Dimethylnitramine; DMNA; Embedded cluster model | 1999 |
| 3 |
| Smith, Grant D.; Bedrov, Dmitro | Quantum-chemistry-based force field for simulations of dimethylnitramine | The molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ... | Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations | 1999 |
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