Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method-Reference-Cited by-同舟云学术

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Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method

Published:2018-09-05 Issue:1 Volume:8 Page:
ISSN:2045-2322
Container-title:Scientific Reports
language:en
Short-container-title:Sci Rep

Author:

Oreluk James,Liu Zhenyuan,Hegde Arun,Li Wenyu,Packard Andrew,Frenklach Michael,Zubarev Dmitry

Funder

DOE | National Nuclear Security Administration

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

Link

http://www.nature.com/articles/s41598-018-31677-y.pdf

Reference44 articles.

1. Miller, J. A., Kee, R. J. & Westbrook, C. K. Chemical kinetics and combustion modeling. Annu. Rev. Phys. Chem. 41, 345–387 (1990).

2. Battin-Leclerc, F. et al. Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models. Chem. Soc. Rev. 40, 4762–4782 (2011).

3. Frenklach, M. Transforming data into knowledge–process informatics for combustion chemistry. Proc. Combust. Inst. 31, 125–140 (2007).

4. Lemkul, J. A., Huang, J., Roux, B. & MacKerell, A. D. An empirical polarizable force field based on the classical drude oscillator model: Development history and recent applications. Chem. Rev. 116, 4983–5013 (2016).

5. Warshel, A., Kato, M. & Pisliakov, A. V. Polarizable force fields: History, test cases and prospects. J. Chem. Theory Comput. 3, 2034–2045 (2007).

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