High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method-Reference-Cited by-同舟云学术

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High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method

Published:2023-01-25 Issue:6 Volume:127 Page:1512-1531
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Elliott Sarah N.¹^ORCID,Keçeli Murat²^ORCID,Ghosh Manik K.³^ORCID,Somers Kieran P.³^ORCID,Curran Henry J.³^ORCID,Klippenstein Stephen J.¹^ORCID

Affiliation:

1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois60439, United States

2. Computational Science Division, Argonne National Laboratory, Lemont, Illinois60439, United States

3. Combustion Chemistry Centre, School of Chemistry, Ryan Institute, MaREI, National University of Ireland, GalwayH91 TK33, Ireland

Funder

Basic Energy Sciences

Science Foundation Ireland

Irish Centre for High-End Computing

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c07248

Reference54 articles.

1. Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers

2. The adiabatic correction to molecular potential surfaces in the SCF approximation

3. An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

4. The generalized Douglas–Kroll transformation

5. NWChem: Past, present, and future

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