Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics-Reference-Cited by-同舟云学术

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Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Published:2021-11-17 Issue:47 Volume:125 Page:13049-13056
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Zou Ziyue¹,Tsai Sun-Ting²³,Tiwary Pratyush¹³^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States

2. Department of Physics, University of Maryland, College Park, Maryland 20742, United States

3. Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c07595

Reference84 articles.

1. Role of Polymorphism in Materials Science

2. Polymorphism as an additional functionality of materials for technological applications at surfaces and interfaces

3. Polymorph control: past, present and future

4. Polymorphism in Pharmaceutical Solids

5. Polymorphism of pharmaceutical molecules: perspectives on nucleation

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1. Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling;The Journal of Physical Chemistry B;2024-08-20

2. Enhanced Sampling with Machine Learning;Annual Review of Physical Chemistry;2024-06-28

3. Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?;The Journal of Physical Chemistry B;2024-01-23

4. Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water;Journal of Chemical Theory and Computation;2023-12-12

5. Manifold learning in atomistic simulations: a conceptual review;Machine Learning: Science and Technology;2023-09-01

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