Energetic materials store a large amount of chemical energy that can be readily converted into mechanical energy via decomposition. A number of different ignition processes such as sparks, shocks, heat, or arcs can initiate the excited electronic state decomposition of energetic materials. Experiments have demonstrated the essential role of excited electronic state decomposition in the energy c...

The molecular exciton model has received its most extensive development and application in the field of molecular crystals1'2. More recently, numerous applications to non-crystalline molecular composite systems have been made, including van der Waals and hydrogen-bonded dimers, trimers, and higher order aggregates. Another type of composite system has also been investigated, namely the composit...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

The electronic transition spectrum of ruthenium monoxide (RuO) molecule in the spectral region between 545 nm to 640 nm has been recorded and analyzed using laser ablation/reaction free-jet expansion and laser induced fluorescence spectroscopy. The RuO molecule was produced by reacting laser-ablated ruthenium atoms with N2O seeded in argon. Nine vibrational bands were recorded, and they are ide...

in this work, we have calculated the joule-thomson inversion curve of two important associating fluids, namely water and methanol, from the saft equation of state. comparisons with the available experimental data, for water and methanol indicate that this molecular based equation of state gives good prediction of the low temperature branch; but, unfortunately, due to lack of isenthalpic data fo...

A calculational investigation using semiempirical methods of the molecular and electronic structures, along with the nonlinear optical responses, of a series of compounds in which icosahedral carborane polyhedra bridge charged aromatic donor and acceptor moieties, specifically tropyl (C7H7 ) and cyclopentadienyl (C5H5 ) groups, found that these molecules show exceptionally large calculated seco...

We present a computational model of a transiently-organized neural membrane molecular system with possible information-processing capacity. The model examines field-induced dipole and quadrupole moments and polarizability in monomeric, dimeric, and trimeric ethenes. Polarization of the ethenes is strongly indicated. This result is interpreted as a significant electronic feature of a molecular c...

State Key Laboratory of Medicinal Chemical Key Laboratory of Molecular Drug Resear People's Republic of China. E-mail: gangbai Department of Traditional Chinese Medic Research, Tianjin 300193, People's Republic State Key Laboratory of Drug Delivery an Pharmaceutical Research, Tianjin 300193 [email protected] † Electronic supplementary informa 10.1039/c6ra28152d Cite this: RSC Adv., 2017, 7, ...