Literature DB >> 30306975

Crystal structure prediction: reflections on present status and challenges.

Artem R Oganov1.   

Abstract

Long thought to be impossible, crystal structure prediction (CSP) is a thriving field today, with many important discoveries in fields as diverse as computational materials discovery, drug design, high-pressure chemistry and mineralogy of the Earth's and planetary interiors. However, major challenges remain, warranting more research. In these Concluding Remarks, I try to summarize my personal view of the enormous progress made in the field of CSP and the open questions and challenges that keep this field more exciting than ever.

Year:  2018        PMID: 30306975     DOI: 10.1039/c8fd90033g

Source DB:  PubMed          Journal:  Faraday Discuss        ISSN: 1359-6640            Impact factor:   4.008


  6 in total

1.  Reliable crystal structure predictions from first principles.

Authors:  Rahul Nikhar; Krzysztof Szalewicz
Journal:  Nat Commun       Date:  2022-06-02       Impact factor: 17.694

2.  Crystal structure and mol-ecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine-methyl exchange rule.

Authors:  R Sribala; S Indhumathi; R V Krishnakumar; N Srinivasan
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2019-09-12

3.  Crystal Structure Prediction of Binary Alloys via Deep Potential.

Authors:  Haidi Wang; Yuzhi Zhang; Linfeng Zhang; Han Wang
Journal:  Front Chem       Date:  2020-11-26       Impact factor: 5.221

4.  Computational modelling as a tool in structural science.

Authors:  C Richard A Catlow
Journal:  IUCrJ       Date:  2020-08-29       Impact factor: 4.769

5.  Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures.

Authors:  Lei Huang; Yanqiang Han; Jinyun Liu; Xiao He; Jinjin Li
Journal:  Sci Rep       Date:  2020-05-05       Impact factor: 4.379

6.  Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration.

Authors:  Christopher R Taylor; Matthew T Mulvee; Domonkos S Perenyi; Michael R Probert; Graeme M Day; Jonathan W Steed
Journal:  J Am Chem Soc       Date:  2020-09-17       Impact factor: 15.419

  6 in total

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