In silico veritas

Amanda S. Barnard*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

11 Citations (Scopus)


Innovations in computational nanoscience have traditionally come in conjunction with experimental innovations, but uncertainty often surrounds the trustworthiness of in silico studies. While the accuracy of simulations has been improving every year, considerably less attention has focused on dealing with increasing complexity, which may be the source of concern. Creating more realistic virtual experiments (without sacrificing theoretical and numerical accuracy) remains challenging, particularly when we are confronted with the polydispersivity characteristic of extra silico samples. Fortunately, there are various theoretical methods that can be used in conjunction with first-principles simulations, not the least of which are the statistical tools and techniques promised by the emerging fields of materials informatics and data-driven sciences.

Original languageEnglish
Pages (from-to)6520-6525
Number of pages6
JournalACS Nano
Issue number7
Publication statusPublished - 22 Jul 2014
Externally publishedYes


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