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All papers authored by Junwei Bao

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2018 Junwei Lucas Bao

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, Donald G. Truhlar

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How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

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This paper was not found in any repository, but could be made available legally by the author.

2017 Junwei Lucas Bao

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, Xin Zhang, Xuefei Xu, Donald G. Truhlar

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Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

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2016 Junwei Lucas Bao

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, Pattrawan Sripa, Donald G. Truhlar

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Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

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This paper is made freely available by the publisher.

Junwei Lucas Bao

ORCID

, Donald G. Truhlar

ORCID

Silane-initiated nucleation in chemically active plasmas: Validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations

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