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Ken-ichi Nomura, Patrick E. Small, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Computer Physics Communications, 192:91-96, 2015. [doi]
Possibly Related PublicationsThe following publications are possibly variants of this publication: Scalable Reactive Molecular Dynamics Simulations for Computational SynthesisYing Li, Ken-ichi Nomura, Joseph A. Insley, Vitali A. Morozov, Kalyan Kumaran, Nichols A. Romero, William A. Goddard, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta. cse, 21(5):64-75, 2019. [doi]
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