The articles published in the tenth anniversary issue of CrystEngComm are reviewed. The
issue highlighted the state-of-the-art of crystal engineering and new trends and developing …

The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP)
are well-known not to account adequately for the London dispersion (van der Waals …

Crystalline molecular explosives are key components of engineered explosive formulations.
In precision applications a high degree of consistency and predictability is desired under a …

Polymorphism, the ability of the same substance to crystallize in more than one crystal
structure, is a common phenomenon in organic crystals, influencing the physicochemical …

Theoretical predictions of the crystallographic properties of a series of 10 energetic
molecular crystals have been done using a semiempirical correction to account for the van …

Polymorphism is universal in energetic crystals and brings much complexity in revealing the
underlying mechanism for energetic materials against external stimuli. This work …

Using a fully flexible molecular potential in equilibrium molecular dynamics simulations, we
study the α-and γ-polymorphs of the energetic molecular crystal hexahydro-1, 3, 5-trinitro-s …

The propagation of shock waves normal to (111) in the energetic molecular crystal
cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular …

Studies on the physicomechanical properties of commonly used energetic materials (EMs)
that were pursued by the group led by Professor John Sherwood are reviewed in this paper …

Impact-sensitivity predictions based on the vibrational up-pumping model show a strong
polymorph dependency for RDX and highlight that one of the high-pressure forms, which …