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The Journal of Physical Chemistry. A|December 21, 2016
Free Energy Based Equation of State for Pentaerythritol TetranitrateM J Cawkwell, D S Montgomery, K J Ramos, et al.Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|January 15, 2016
Canonical density matrix perturbation theoryAnders M N Niklasson, M J Cawkwell, Emanuel H Rubensson, et al.Journal of Chemical Theory and Computation|November 26, 2015
Computing the Density Matrix in Electronic Structure Theory on Graphics Processing UnitsM J Cawkwell, E J Sanville, S M Mniszewski, et al.Journal of Chemical Theory and Computation|November 20, 2015
Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing UnitsM J Cawkwell, M A Wood, Anders M N Niklasson, et al.Journal of Chemical Theory and Computation|February 21, 2020
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm OptimizationNéstor F Aguirre, Amanda Morgenstern, M J Cawkwell, et al.The Journal of Physical Chemistry. A|November 9, 2020
SCC-DFTB Parameters for Fe-C InteractionsChang Liu, Enrique R Batista, Néstor F Aguirre, et al.The Journal of Chemical Physics|June 3, 2019
Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopyPamela Bowlan, Michael Powell, Romain Perriot, et al.Journal of Chemical Theory and Computation|November 18, 2015
Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamicsM J Cawkwell, J D Coe, S K Yadav, et al.Chemical Science|June 30, 2023
Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivityNicholas Lease, Kyle D Spielvogel, Jack V Davis, et al.Journal of Chemical Theory and Computation|November 18, 2015
Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamicsS M Mniszewski, M J Cawkwell, M E Wall, et al.Pageof 3