Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook-Reference-Cited by-同舟云学术

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Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook

Published:2024-05-30 Issue:11 Volume:20 Page:4427-4455
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Domingues Tiago S.¹,Coifman Ronald²³,Haji-Akbari Amir¹^ORCID

Affiliation:

1. Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06520, United States

2. Department of Mathematics, Yale University, New Haven, Connecticut 06520, United States

3. Department of Computer Science, Yale University, New Haven, Connecticut 06520, United States

Funder

Energy Frontier Research Centers

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00148

Reference179 articles.

1. Effects of confinement on material behaviour at the nanometre size scale

2. The melting behavior of organic materials confined in porous solids

3. Organic Glasses with Exceptional Thermodynamic and Kinetic Stability

4. Phase Transitions Induced by Nanoconfinement in Liquid Water

5. Glass Transition Temperature of Polymer Nanoparticles under Soft and Hard Confinement

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