A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.470536
Reference30 articles.
1. Ab initio reaction paths and direct dynamics calculations
2. Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations
3. Time-reversible multiple time scale ab initio molecular dynamics
4. Ab initio classical trajectory study of H2CO→H2+CO dissociation
5. Dyanmics of organic reactions
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