Atomistic Mechanism for Hot Spot Initiation
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First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)
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August 2014 |
Generalized Gradient Approximation Made Simple
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Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects
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August 2019 |
Multiscale modeling of shock wave localization in porous energetic material
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January 2018 |
Kinetic Analysis of Overlapping Multistep Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
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October 2018 |
Decomposition and Reaction of Polyvinyl Nitrate under Shock and Thermal Loading: A ReaxFF Reactive Molecular Dynamics Study
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September 2017 |
Phenomenological model of shock initiation in heterogeneous explosives
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January 1980 |
Projector augmented-wave method
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December 1994 |
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX
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August 2003 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Modeling Detonation Experiments on Triaminotrinitrobenzene (TATB)-Based Explosives LX-17, PBX 9502, and Ultrafine TATB
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July 2012 |
Tunability of martensitic transformation in Mg-Sc shape memory alloys: A DFT study
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May 2020 |
Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives
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February 2018 |
Decomposition of HMX at Extreme Conditions: A Molecular Dynamics Simulation
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August 2002 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
Charge equilibration for molecular dynamics simulations
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April 1991 |
Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
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September 2011 |
The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study
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February 2000 |
Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB
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November 2019 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study
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March 2001 |
Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX
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May 2016 |
Dynamic absorption in optical pyrometry of hot spots in plastic-bonded triaminotrinitrobenzene
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May 2019 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model
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March 2018 |
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
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March 2014 |
Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal
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July 2017 |
Preparation and Properties of An Insensitive Booster Explosive Based on LLM-105
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November 2012 |
High Explosive Ignition through Chemically Activated Nanoscale Shear Bands
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May 2020 |
Hotspot formation due to shock-induced pore collapse in 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): Role of pore shape and shock strength in collapse mechanism and temperature
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May 2020 |
Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives
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January 1968 |
Applying machine learning techniques to predict the properties of energetic materials
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June 2018 |
Reactive Molecular Dynamics Simulations to Investigate the Shock Response of Liquid Nitromethane
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January 2019 |
Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives
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April 2009 |
Ultrafast shock synthesis of nanocarbon from a liquid precursor
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January 2020 |
Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive
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August 2016 |
Computational Design of Hierarchically Structured Materials
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August 1997 |
Preparation and Properties of Submicrometer-Sized LLM-105 via Spray-Crystallization Method
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May 2014 |
The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
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October 2015 |
Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions
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September 2015 |
A unified formulation of the constant temperature molecular dynamics methods
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July 1984 |
Fast parallel algorithms for short-range molecular dynamics
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May 1993 |
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale
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September 2015 |
Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots
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January 2015 |
Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATB
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July 2000 |
Internal Rotation of Amino and Nitro Groups in TATB: MP2 Versus DFT (B3LYP)
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September 2002 |
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
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October 2009 |
Accelerated search for materials with targeted properties by adaptive design
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April 2016 |
Shock Induced Reaction Observed via Ultrafast Infrared Absorption in Poly(vinyl nitrate) Films
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October 2004 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Role of Molecular Disorder on the Reactivity of RDX
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November 2018 |
A Gibbs formulation for reactive materials with phase change
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SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
https://doi.org/10.1063/1.4971515
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January 2017 |
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
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June 2009 |
Detonation synthesis of carbon nano-onions via liquid carbon condensation
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August 2019 |
Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics
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January 2016 |
Effects of Endothermic Binders on Times to Explosion of HMX- and TATB-Based Plastic Bonded Explosives
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December 2007 |
Multi-scale constitutive model and computational framework for the design of ultra-high strength, high toughness steels
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May 2004 |
Extended Born-Oppenheimer Molecular Dynamics
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March 2008 |
ReaxFF- l g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
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October 2011 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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July 2013 |
Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
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November 2008 |
A reduced model for shock and detonation waves. II. The reactive case
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May 2007 |
Time-Reversible Born-Oppenheimer Molecular Dynamics
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September 2006 |
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
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July 2011 |
Uniaxial Hugoniostat: A method for atomistic simulations of shocked materials
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December 2000 |
Ultrafast Chemical Reactions in Shocked Nitromethane Probed with Dynamic Ellipsometry and Transient Absorption Spectroscopy
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March 2014 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Thermal Properties of the Inhomogeneous Electron Gas
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March 1965 |
Constant-stress Hugoniostat method for following the dynamical evolution of shocked matter
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July 2004 |
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)
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October 2020 |
The insensitive high explosive triaminotrinitrobenzene (TATB): Development and characterization, 1888 to 1994
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August 1995 |
Gas Releasing Mechanism of LLM‐105 Using Two‐Dimensional Correlation Infrared Spectroscopy
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August 2019 |
Reversible Hydrogen Transfer as New Sensitivity Mechanism for Energetic Materials against External Stimuli: A Case of the Insensitive 2,6-Diamino-3,5-dinitropyrazine-1-oxide
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January 2018 |
First-principles investigation of phase stability in the Mg-Sc binary alloy
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June 2017 |
Thermal decomposition of RDX from reactive molecular dynamics
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February 2005 |
Multichannel emission spectrometer for high dynamic range optical pyrometry of shock-driven materials
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October 2016 |
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy
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August 2020 |
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions
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January 2019 |
Hot-spot generation and growth in shocked plastic-bonded explosives studied by optical pyrometry
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June 2019 |