Nitroamino-functionalized 1, 2, 4-triazolo [4, 3-b][1, 2, 4, 5] tetrazine (1), when combined with
intermolecular hydrogen bonds (HBs) and strong noncovalent interactions between layers …

It has long been a driving force in the development of energetic materials to hunt for novel
high-energy density materials (HEDMs) with high energy and good stability. Recently, the …

Energetic properties of bistetrazole derivatives are improved by the step-by-step introduction
of functionalities which improve heat of formation, density, and oxygen content. The …

Surface hopping (SH) is a popular mixed quantum-classical method for modeling
nonadiabatic excited state processes in molecules and condensed phase materials. The …

The discovery and design of new materials with superior second-order nonlinear optics
(NLO) performance is a hot subject of research in the fields of organic chemistry and …

We use TD-DFT to calculate the one-photon absorption (1PA) and two-photon absorption
(2PA) properties of C153 and Prodan in toluene and DMSO, and benchmark different …

In the recent decade, the invention and design of novel molecules with nonlinear optical
responses have become an enticing prospect for advancing optoelectronic and photonic …

In this paper, we propose the Mach–Zehnder interferometric method for third-order nonlinear
optical and thermo-optical studies. Both effects manifest themselves as refractive index …

Bicyclic 5-6 systems with one ring junction nitrogen atom and two extra heteroatoms
(nitrogen, sulfur and oxygen) in both cycles are reviewed in this chapter. Literature data from …

Although electronic excitations clearly occur upon initiation of explosives, there is currently
no consensus on their role in observed sensitivities. The literature on the subject is sparse …