3 years ago

Cover Image, Volume 38, Issue 26

Cover Image, Volume 38, Issue 26
Satoshi Maeda and colleagues propose a method termed multi-structural microiteration (MSM) for efficient geometry optimization and reaction path calculation in large systems. Unlike the conventional microiteration, the MSM method represents the surrounding part as a weighted sum of multiple structures, in order to take account of large-scale structural transitions that can happen along the reaction path. In three case studies, the MSM method showed superior performance over the conventional microiteration, with similar computational costs. The cover image shows the key feature of the MSM method. (DOI: 10.1002/jcc.24857)

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24921

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.