Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method-Reference-Cited by-同舟云学术

Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method

Published:2020-03-02 Issue:4 Volume:16 Page:2160-2171
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Noffke Benjamin W.¹,Beckett Daniel¹^ORCID,Li Liang-shi¹^ORCID,Raghavachari Krishnan¹^ORCID

Affiliation:

1. Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States

Funder

Division of Chemistry

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00566

Reference69 articles.

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4. The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

5. Predicting the Heats of Formation of Model Hydrocarbons up to Benzene

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