Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Dana O'Connor"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:4456-4471
Molecular crystals of energetic materials (EMs) are denser than typical molecular crystals and are characterized by distinct intermolecular interactions between nitrogen-containing moieties. To assess the performance of dispersion-inclusive density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56fd54425dc148855040c4ec053a9a5c
https://doi.org/10.1021/acs.jctc.2c00350
https://doi.org/10.1021/acs.jctc.2c00350
Autor:
Yun-Ting Hsieh, Anna M. Hiszpanski, Noa Marom, Dana O'Connor, Wen Wen, T. Yong-Jin Han, Imanuel Bier
Publikováno v:
CrystEngComm. 23:6023-6038
A molecular crystal structure prediction (CSP) workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is applied to the energetic materials 2,4,6-trinitrobenzene-1,3,5-triamine (TATB) and 2,4,6-trinitroben
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c119e3a6cc2eccdd3941df2cf05b0a0d
https://doi.org/10.1039/d1ce00745a
https://doi.org/10.1039/d1ce00745a
Publikováno v:
POLYMER CRYSTALLIZATION. 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a885b07ccfc14ac796911895cec1393
https://doi.org/10.1002/pcr2.10039
https://doi.org/10.1002/pcr2.10039