A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9−15 Atoms-Reference-Cited by-同舟云学术

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A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9−15 Atoms

Published:2005-08-25 Issue:6 Volume:1 Page:1063-1078
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fernández-Ramos Antonio¹,Truhlar Donald G.²

Affiliation:

1. Departmento de Quimica Fisica, Facultade de Quimica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain

2. Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S. E., Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct050153i

Reference58 articles.

1. Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters

2. Dyanmics of organic reactions

3. The quenching of Na(3 2P) by H2: Interactions and dynamics

4. Unified Approach for Molecular Dynamics and Density-Functional Theory

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