Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation

Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation

(2013) Qi An et al.   Journal of Physical Chemistry C

Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations

(2012) Tingting Zhou et al.   JOURNAL OF APPLIED PHYSICS

Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

(2012) Qi An et al.   Journal of Physical Chemistry C

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Thermal Decomposition Mechanisms in Gaseous and Crystalline Molecular Materials: Application to β-HMX

(2011) Onise Sharia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

(2011) Qi An et al.   PHYSICAL REVIEW B

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

(2010) Sergey V. Zybin et al.   APPLIED PHYSICS LETTERS

ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

(2010) William A. Goddard III et al.   CATALYSIS TODAY

Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces

(2010) Kaushik Joshi et al.   JOURNAL OF MATERIALS CHEMISTRY

Development of a Transferable Reactive Force Field for Cobalt

(2010) Matthew R. LaBrosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Defects on Thermal Decomposition of HMX via ReaxFF Molecular Dynamics Simulations

(2010) Ting-Ting Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Shock-induced transformations in crystalline RDX: A uniaxial constant-stress Hugoniostat molecular dynamics simulation study

(2009) Dmitry Bedrov et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate

(2009) Joanne Budzien et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A