Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations

(2020) Romain Perriot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

(2020) Matthew P. Kroonblawd et al.   PHYSICAL REVIEW LETTERS

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression

(2019) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

How Energetic are cyclo -Pentazolates?

(2019) Karl O. Christe et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Probing ultrafast shock-induced chemistry in liquids using broad-band mid-infrared absorption spectroscopy

(2019) Pamela Bowlan et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel replica dynamics simulations of reactions in shock compressed liquid benzene

(2019) E. Martínez et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of the energy content and its outputs on sensitivity of polynitroarenes

(2019) Svatopluk Zeman   Journal of Energetic Materials

Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations

(2019) M. J. Cawkwell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies

(2018) Didier Mathieu   Journal of Chemical Information and Modeling

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

(2018) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters

(2018) Virginia W. Manner et al.   Chemical Science

Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

(2017) Didier Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

(2017) A. Krishnapriyan et al.   Journal of Chemical Theory and Computation

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

(2015) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents

(2010) Didier Mathieu et al.   Journal of Chemical Theory and Computation

Efficient Calculation of Heats of Formation†

(2009) W. S. Ohlinger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives

(2009) M. Riad Manaa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A note on the Pulay force at finite electronic temperatures

(2008) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS