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Autor:
Yehuda Zeiri, Barak Hirshberg, Ronnie Kosloff, Naomi Rom, David Furman, William A. Goddard, Faina Dubnikova, Sergey V. Zybin
Publikováno v:
Journal of the American Chemical Society. 136:4192-4200
Activation energy for the decomposition of explosives is a crucial parameter of performance. The dramatic suppression of activation energy in condensed phase decomposition of nitroaromatic explosives has been an unresolved issue for over a decade. We
Publikováno v:
Journal of the American Chemical Society. 131(14)
We elucidate local packing motifs and dynamical order parameters in a perylene tetracarboxydiimide derivative (C(8,7)-PDI), one of the most promising candidates for rationally designed, self-assembling, and self-healing molecular wires. Spectroscopic
Publikováno v:
Journal of the American Chemical Society. 112:6768-6771
A molecular dynamics (MD) simulation was performed on the hydrated decapeptide Ala 10 .550H 2 O under periodic boundary conditions. The initial configuration of the peptide was a canonical right-handed α-helix. Over the course of the MD trajectory,