Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol-Reference-Cited by-同舟云学术

Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

Published:2017-02-09 Issue:9 Volume:117 Page:e25361
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Swann Ellen T.¹²,Coote Michelle L.²,Barnard Amanda S.¹,Per Manolo C.¹^ORCID

Affiliation:

1. Data61 CSIRO; Molecular & Materials Modelling; Door 34 Goods Shed, Village Street Docklands Victoria 3008 Australia

2. ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry; Australian National University; Canberra Australian Capital Territory 2601 Australia

Funder

Commonwealth Scientific and Industrial Research Organisation

Australian National Computing Infrastructure (NCI) national facility under the Partner

Office of the Chief Executive (OCE)

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference54 articles.

1. Alcohol combustion chemistry

2. Molecular Mechanisms of Radiation Induced DNA Damage: H-Abstraction and β-Cleavage

3. Elementary Reactions in the Methanol Oxidation System. Part I: Establishment of the Mechanism and Modelling of Laminar Burning Velocities

4. Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

5. Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

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