Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics
Author:
Affiliation:
1. Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak Ridge Tennessee
2. Department of Chemistry and Biochemistry University of South Carolina Columbia South Carolina
Funder
National Science Foundation
Oak Ridge National Laboratory
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25712
Reference36 articles.
1. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
2. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
3. Approximate quantum trajectory dynamics for reactive processes in condensed phase
4. Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions
5. Quantum nature of the hydrogen bond
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