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Filters: Format Medium: "application/pdf" Collection: "ir_uspace" Subject: "Dimethylnitramine simulations"
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| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |
 | 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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