A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.3417999
Reference27 articles.
1. Dynamics of Reactive Collisions: The H +H2 Exchange Reaction
2. W. L. Hase, Encyclopedia of Computational Chemistry (Wiley, New York, 1998), pp. 399–407.
3. Quasiclassical trajectory study of the Cl+CH4 reaction dynamics on a quadratic configuration interaction with single and double excitation interpolated potential energy surface
4. New Analytical Potential Energy Surface for the F(2P) + CH4 Hydrogen Abstraction Reaction: Kinetics and Dynamics
5. Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions
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