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Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2, 4, 6-triamino-1, 3, 5-triazine-1, 3, 5-trioxide (MTO) and 2, 4, 6-trinitro-1, 3, 5-triazine-1, 3, 5-trioxide (MTO3N), promising green energetic materials
(Royal Society of Chemistry, 2015)
Klapötke and co-workers recently designed two new materials, 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), envisioned as candidates for green high-energy ...
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1, 3, 4, 6-Tetranitrooctahydroimidazo-[4, 5-d] imidazole] from Quantum Molecular Dynamics Simulations
(American Chemical Society, 2015)
We investigated the initial chemical reactions of BCHMX [cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) ...
Prediction of the crystal packing of di‐tetrazine‐tetroxide (DTTO) energetic material
(John Wiley & Sons, Inc., 2016)
Previous calculations suggested that di‐tetrazine‐tetroxide (DTTO), aka tetrazino‐tetrazine‐tetraoxide, might have a particularly large density (2.3 g/cm3) and high energy release (8.8 kJ/kg), but it has not yet been ...
Shock compression and spallation of single crystal tantalum
(AIP Publishing, 2012)
We present molecular dynamics simulations of shock-induced plasticity and spall damage in single crystal Ta described by a recently developed embedded-atom-method (EAM) potential and a volumedependent qEAM potential. We ...
Photophysical properties of asymmetric and water-soluble dinuclear lanthanide complexes of poly glycol chain functionalized-benzoic acid derivative: experimental and theoretical approaches
(2016)
New water-soluble lanthanide complexes with a poly glycol chain (–OEtOEtOEtOMe) functionalized benzoic acid derivative ligand were synthesized and photophysically characterized. The results indicate a formation of an ...
New thiophene-functionalized pyrene, peropyrene and teropyrene via a two- or four-fold alkyne annulation and their photophysical properties
(2017)
We synthesized thiophene-functionalized pyrene, peropyrene, and teropyrene through a two- or four-fold alkyne annulation reaction promoted by triflic acid. All of the target compounds were fully characterized spectroscopically, ...
Estimating the donor-acceptor distance to tune the emission efficiency of luminescent lanthanide compounds
(2017)
The influence of the donor–acceptor distance RL on the photophysical properties, including the emission quantum yield, of two europium complexes with the same coordination number, and thus similar microsymmetries, was ...
Luminescence and non-linear optical properties in copper(I) halide extended networks
(2016)
The syntheses, structures, and luminescence properties of a series of copper(I) halide coordination polymers, prepared with mono- and bidentate N-heteroaromatic ligands, are reported. These metal–organic coordination ...
How Voluntariness of Apologies Affects Actual and Hypothetical Victims' Perceptions of the Offender
(2012)
Apologies are important in social interactions. Study 1 investigated participants’ reactions after being insulted by a confederate and receiving no apology, a voluntary apology, a coerced apology with consequences (i.e., ...
They should have known: Hindsight and outcome biases in child abduction cases
(2019)
Child abductions have received wide spread public attention, much of which is sensationalized. In response, the AMBER Alert system was created.This system was designed to inform the public of information about the child ...