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This project is licensed under the GPU 3.0 license - see the [LICENSE.md](https://github.com/USCCACS/rxmd/blob/master/LICENSE.md) file for details


## 5. Publications
* Mechanochemistry of shock-induced nanobubble collapse near silica in water
## 5. Selected Publications
* RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution,
K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta,
[SoftwareX 11, 100389:1-6 (2020)](https://www.sciencedirect.com/science/article/pii/S2352711019300342)

* Scalable reactive molecular dynamics simulations for computational synthesis,
Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. A. Romero, W. A. Goddard III, R. K. Kalia, A. Nakano, and P. Vashishta
[IEEE Computing in Science and Engineering 21(5), 64-75 (2019)](https://ieeexplore.ieee.org/document/8254322)

* Defect healing in layered materials: a machine learning-assisted characterization of MoS2 crystal-phases,
S. Hong, K. Nomura, A. Krishnamoorthy, P. Rajak, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta,
[Journal of Physical Chemistry Letters 10, 2739-2744 (2019)](https://pubs.acs.org/doi/10.1021/acs.jpclett.9b00425)

* Multiobjective genetic training and uncertainty quantification of reactive force fields,
A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
[npj Computational Materials 4, 42: 1-7 (2018)](https://www.nature.com/articles/s41524-018-0098-3)

* Nanocarbon synthesis by high-temperature oxidation of nanoparticles,
K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta
[Scientific Reports 6, 24109: 1-7 (2016)](https://www.nature.com/articles/srep24109)

* Mechanochemistry of shock-induced nanobubble collapse near silica in water,
K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta,
[Applied Physics Letters 101, 073108: 1-4 (2012)](http://aip.scitation.org/doi/10.1063/1.4746270)

* Structure and dynamics of shock-induced nanobubble collapse in water
* Structure and dynamics of shock-induced nanobubble collapse in water,
M. Vedadi, A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and A. C. T. van Duin,
[Physical Review Letters 105, 014503: 1-4 (2010)](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.105.014503)

* Embrittlement of metal by solute segregation-induced amorphization
* Embrittlement of metal by solute segregation-induced amorphization,
H. Chen,R. K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A. C. T. van Duin, P. Vashishta, and Z. Yuan,
[Physical Review Letters 104, 155502: 1-4 (2010)](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.104.155502)

* Metascalable molecular dynamics simulation of nano-mechano-chemistry
* Metascalable molecular dynamics simulation of nano-mechano-chemistry,
F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta,
[Journal of Physics: Condensed Matter 20, 294204: 1-9 (2008)](http://iopscience.iop.org/article/10.1088/0953-8984/20/29/294204)

* A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
* A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations,
K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta,
[Computer Physics Communications 178, 73-87 (2008)](http://www.sciencedirect.com/science/article/pii/S0010465507003748)

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