Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) von Sorescu, Dan C, Rice, Betsy M

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Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-T... von Byrd, Edward F. C, Rice, Betsy M

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Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes von Rice, Betsy M, Hare, Jennifer J, Byrd, Edward F. C

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Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX von Izvekov, Sergei, Rice, Betsy M.

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Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials von Izvekov, Sergei, Rice, Betsy M.

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Predicting trends in rate parameters for self-diffusion on FCC metal surfaces von Agrawal, Paras M, Rice, Betsy M, Thompson, Donald L

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Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals von Balu, Radhakrishnan, Byrd, Edward F. C, Rice, Betsy M

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Multi-scale coarse-graining of non-conservative interactions in molecular liquids von Izvekov, Sergei, Rice, Betsy M

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Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX von Izvekov, Sergei, Larentzos, James P., Brennan, John K., Rice, Betsy M.

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Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach von Lansford, Joshua L., Barnes, Brian C., Rice, Betsy M., Jensen, Klavs F.

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Predicting Hydrocarbon Strain Energy via a Group Equivalent Machine Learning Approach von Hearn, Jesse C., Rice, Betsy M., Barnes, Brian C., Chung, Peter W.

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Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB) von Izvekov, Sergei, Kroonblawd, Matthew P., Larentzos, James P., Brennan, John K., Rice, Betsy M.

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Evaluation of electrostatic descriptors for predicting crystalline density von Rice, Betsy M., Byrd, Edward F. C.

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Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations von Byrd, Edward F. C, Rice, Betsy M

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Correction to “Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations” von Byrd, Edward F. C, Rice, Betsy M

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Predicting structure of molecular crystals from first principles von Podeszwa, Rafał, Rice, Betsy M, Szalewicz, Krzysztof

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Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane von Larentzos, James P, Rice, Betsy M

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On the importance of shear dissipative forces in coarse-grained dynamics of molecular liquids von Izvekov, Sergei, Rice, Betsy M

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A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies von Izvekov, Sergei, Rice, Betsy M

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The multiscale coarse-graining method: assessing its accuracy and introducing density dependent coarse-grain potentials von Izvekov, Sergei, Chung, Peter W, Rice, Betsy M

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