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Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, a...

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Bibliografische gegevens
Hoofdauteurs: Yu, Tang-Qing, Chen, Pei-Yang, Chen, Ming, Samanta, Amit, Vanden-Eijnden, Eric, Tuckerman, Mark
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: AIP Publishing LLC 2014
Onderwerpen:
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4048450/
https://ncbi.nlm.nih.gov/pubmed/24907992
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4878665
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