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The Journal of Chemical Physics|January 17, 2019
Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compressionM J Cawkwell, R Perriot
The Journal of Chemical Physics|July 1, 2019
Parallel replica dynamics simulations of reactions in shock compressed liquid benzeneE Martínez, R Perriot, E M Kober, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|April 10, 2024
Properties of Erythritol Tetranitrate from Molecular Dynamics SimulationM J Cawkwell, V W Manner
The Journal of Physical Chemistry. A|December 17, 2019
Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics SimulationsM J Cawkwell, V W Manner
The Journal of Chemical Physics|October 9, 2012
Energy conserving, linear scaling Born-Oppenheimer molecular dynamicsM J Cawkwell, Anders M N Niklasson
The Journal of Physical Chemistry. A|April 2, 2020
Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics SimulationsRomain Perriot, M J Cawkwell, Enrique Martinez, et al.
The Journal of Chemical Physics|February 16, 2015
Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetyleneM J Cawkwell, Anders M N Niklasson, Dana M Dattelbaum
Journal of Chemical Theory and Computation|April 28, 2020
Tight-Binding Modeling of Uranium in an Aqueous EnvironmentRebecca K Carlson, M J Cawkwell, Enrique R Batista, et al.
The Journal of Physical Chemistry Letters|January 8, 2025
Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester ExplosivesNicholas Lease, M J Cawkwell, Kyle D Spielvogel, et al.
Journal of Chemical Theory and Computation|October 18, 2017
Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and OxygenA Krishnapriyan, P Yang, A M N Niklasson, et al.
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