Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material-Reference-Cited by-同舟云学术

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material

Published:2015-03-18 Issue:2 Volume:37 Page:163-167
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Mendoza-Cortes Jose L.¹,An Qi¹,Goddard William A.¹,Ye Caichao¹²,Zybin Sergey¹

Affiliation:

1. Departments of Chemistry; Materials Science, and Applied Physics, Materials and Process Simulation Center, California Institute of Technology; Pasadena California 91125

2. Department of Chemistry; School of Chemical Engineering, Nanjing University of Science and Technology; Nanjing 210094 People's Republic of China

Funder

ONR (Cliff Bedford)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference18 articles.

1. Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2bond dissociation energies

2. An electrostatic interaction correction for improved crystal density prediction

3. Computational characterization of energetic materials

4. Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide (TTTO)

5. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

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