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Born-Oppenheimer molecular dynamics

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3 results in Keywords: Born-Oppenheimer molecular dynamics

Theoretical and Computational Chemistry

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 23 May 2024

105

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Physical Chemistry

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Version 1 posted 17 September 2019

751

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High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 20 September 2021

188

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