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

Yamijala, Sharma S.R.K.C.; Ali, Zulfikhar A.; Wong, Bryan M.

doi:10.1021/acs.jpcc.9b03554

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

Author(s): Sharma S.R.K.C. Yamijala , Zulfikhar A. Ali , Bryan M. Wong

Publication date Created: September 17 2019

Publication date (Electronic): September 17 2019

Journal: The Journal of Physical Chemistry C

Publisher: American Chemical Society (ACS)

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Title: The Journal of Physical Chemistry C

Abbreviated Title: J. Phys. Chem. C

Publisher: American Chemical Society (ACS)

ISSN (Print): 1932-7447

ISSN (Electronic): 1932-7455

Publication date Created: September 17 2019

Publication date (Electronic): September 17 2019

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DOI: 10.1021/acs.jpcc.9b03554

SO-VID: 8b6cb28b-22b3-4149-87f1-c801d68a0ed6

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

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