Recent advances in crystal engineering
CB Aakeröy, NR Champness, C Janiak - CrystEngComm, 2010 - pubs.rsc.org
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 …
issue highlighted the state-of-the-art of crystal engineering and new trends and developing …
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
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 …
are well-known not to account adequately for the London dispersion (van der Waals …
Elasticity of crystalline molecular explosives
DE Hooks, KJ Ramos, CA Bolme… - Propellants …, 2015 - Wiley Online Library
Crystalline molecular explosives are key components of engineered explosive formulations.
In precision applications a high degree of consistency and predictability is desired under a …
In precision applications a high degree of consistency and predictability is desired under a …
Recent advances in polymorph discovery methods of organic crystals
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 …
structure, is a common phenomenon in organic crystals, influencing the physicochemical …
Theoretical predictions of energetic molecular crystals at ambient and hydrostatic compression conditions using dispersion corrections to conventional density …
DC Sorescu, BM Rice - The Journal of Physical Chemistry C, 2010 - ACS Publications
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 …
molecular crystals have been done using a semiempirical correction to account for the van …
Polymorphism of energetic materials: a comprehensive study of molecular conformers, crystal packing, and the dominance of their energetics in governing the most …
G Liu, R Gou, H Li, C Zhang - Crystal Growth & Design, 2018 - ACS Publications
Polymorphism is universal in energetic crystals and brings much complexity in revealing the
underlying mechanism for energetic materials against external stimuli. This work …
underlying mechanism for energetic materials against external stimuli. This work …
Simulations of high-pressure phases in RDX
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 …
study the α-and γ-polymorphs of the energetic molecular crystal hexahydro-1, 3, 5-trinitro-s …
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading
MJ Cawkwell, KJ Ramos, DE Hooks… - Journal of Applied …, 2010 - pubs.aip.org
The propagation of shock waves normal to (111) in the energetic molecular crystal
cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular …
cyclotrimethylene trinitramine (RDX) has been studied using large-scale molecular …
John N. Sherwood: studies of energetic materials
RM Vrcelj, HG Gallagher, PJ Halfpenny - Crystal Growth & Design, 2023 - ACS Publications
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 …
that were pursued by the group led by Professor John Sherwood are reviewed in this paper …
[HTML][HTML] Is the impact sensitivity of RDX polymorph dependent?
IL Christopher, CR Pulham, AAL Michalchuk… - The Journal of …, 2023 - pubs.aip.org
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 …
polymorph dependency for RDX and highlight that one of the high-pressure forms, which …