npj Computational Materials

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Butler</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Kamal Choudhary</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Dane Morgan</span></li> </ul> </div> </div> <div class="c-card__section c-meta"> <span class="c-meta__item c-meta__item--block-at-lg" data-test="article.type"><span class="c-meta__type">Editorial</span></span><span class="c-meta__item c-meta__item--block-at-lg" itemprop="openAccess" data-test="open-access"><span class="u-color-open-access">Open Access</span></span><time class="c-meta__item c-meta__item--block-at-lg" datetime="2024-10-01" itemprop="datePublished">01 Oct 2024</time> </div> </article> </div> </li> <li class="app-article-list-row__item"> <div class="u-full-height" data-native-ad-placement="false"> <article class="u-full-height c-card c-card--flush" itemscope itemtype="http://schema.org/ScholarlyArticle"> <div class="c-card__layout u-full-height"> <div class="c-card__image"> <picture> <source type="image/webp" srcset=" https://media.springernature.com/w165h90/springer-static/image/art%3A10.1038%2Fs41524-023-01054-z/MediaObjects/41524_2023_1054_Fig1_HTML.png?as=webp 160w, https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-023-01054-z/MediaObjects/41524_2023_1054_Fig1_HTML.png?as=webp 290w" sizes=" (max-width: 640px) 160px, (max-width: 1200px) 290px, 290px"> <img src="https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-023-01054-z/MediaObjects/41524_2023_1054_Fig1_HTML.png" alt="" itemprop="image"> </picture> </div> <div class="c-card__body u-display-flex u-flex-direction-column"> <h3 class="c-card__title" itemprop="name headline"> <a href="/articles/s41524-023-01054-z" class="c-card__link u-link-inherit" itemprop="url" data-track="click" data-track-action="view article" data-track-label="link">Not yet defect-free: the current landscape for women in computational materials research</a> </h3> <ul data-test="author-list" class="c-author-list c-author-list--compact"> <li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Livia B. Pártay</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Erin G. Teich</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Rose K. Cersonsky</span></li> </ul> </div> </div> <div class="c-card__section c-meta"> <span class="c-meta__item c-meta__item--block-at-lg" data-test="article.type"><span class="c-meta__type">Comment</span></span><span class="c-meta__item c-meta__item--block-at-lg" itemprop="openAccess" data-test="open-access"><span class="u-color-open-access">Open Access</span></span><time class="c-meta__item c-meta__item--block-at-lg" datetime="2023-06-03" itemprop="datePublished">03 Jun 2023</time> </div> </article> </div> </li> <li class="app-article-list-row__item"> <div class="u-full-height" data-native-ad-placement="false"> <article class="u-full-height c-card c-card--flush" itemscope itemtype="http://schema.org/ScholarlyArticle"> <div class="c-card__layout u-full-height"> <div class="c-card__image"> <picture> <source type="image/webp" srcset=" https://media.springernature.com/w165h90/springer-static/image/art%3A10.1038%2Fs41524-022-00787-7/MediaObjects/41524_2022_787_Fig1_HTML.png?as=webp 160w, https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-022-00787-7/MediaObjects/41524_2022_787_Fig1_HTML.png?as=webp 290w" sizes=" (max-width: 640px) 160px, (max-width: 1200px) 290px, 290px"> <img src="https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-022-00787-7/MediaObjects/41524_2022_787_Fig1_HTML.png" alt="" itemprop="image"> </picture> </div> <div class="c-card__body u-display-flex u-flex-direction-column"> <h3 class="c-card__title" itemprop="name headline"> <a href="/articles/s41524-022-00787-7" class="c-card__link u-link-inherit" itemprop="url" data-track="click" data-track-action="view article" data-track-label="link">MODEL, GUESS, CHECK: Wordle as a primer on active learning for materials research</a> </h3> <div data-test="article-description" class="c-card__summary u-mb-16 u-hide-sm-max" itemprop="description"> <p>Research and games both require the participant to make a series of choices. Active learning is a process borrowed from machine learning for algorithmically making choices that has become increasingly used to accelerate materials research. While this process may seem opaque to researchers outside the field of machine learning, examining active learning in games provides an accessible way to showcase the process and its virtues. Here, we examine active learning through the lens of the game Wordle to both explain the active learning process and describe the types of research questions that arise when using active learning for materials research.</p> </div> <ul data-test="author-list" class="c-author-list c-author-list--compact"> <li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Keith A. Brown</span></li> </ul> </div> </div> <div class="c-card__section c-meta"> <span class="c-meta__item c-meta__item--block-at-lg" data-test="article.type"><span class="c-meta__type">Comment</span></span><span class="c-meta__item c-meta__item--block-at-lg" itemprop="openAccess" data-test="open-access"><span class="u-color-open-access">Open Access</span></span><time class="c-meta__item c-meta__item--block-at-lg" datetime="2022-05-02" itemprop="datePublished">02 May 2022</time> </div> </article> </div> </li> <li class="app-article-list-row__item"> <div class="u-full-height" data-native-ad-placement="false"> <article class="u-full-height c-card c-card--flush" itemscope itemtype="http://schema.org/ScholarlyArticle"> <div class="c-card__layout u-full-height"> <div class="c-card__image"> <picture> <source type="image/webp" srcset=" https://media.springernature.com/w165h90/springer-static/image/art%3A10.1038%2Fs41524-021-00680-9/MediaObjects/41524_2021_680_Fig1_HTML.png?as=webp 160w, https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-021-00680-9/MediaObjects/41524_2021_680_Fig1_HTML.png?as=webp 290w" sizes=" (max-width: 640px) 160px, (max-width: 1200px) 290px, 290px"> <img src="https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-021-00680-9/MediaObjects/41524_2021_680_Fig1_HTML.png" alt="" itemprop="image"> </picture> </div> <div class="c-card__body u-display-flex u-flex-direction-column"> <h3 class="c-card__title" itemprop="name headline"> <a href="/articles/s41524-021-00680-9" class="c-card__link u-link-inherit" itemprop="url" data-track="click" data-track-action="view article" data-track-label="link"><i>p</i>-Block elements for catalysis</a> </h3> <div data-test="article-description" class="c-card__summary u-mb-16 u-hide-sm-max" itemprop="description"> <p>Renewable energy applications largely rely on transition metal catalysts. Similar to organocatalysts, <i>p</i>-block elements exhibit transition-metal-like catalytic performances. Si Zhou and co-workers review the latest advances in <i>p</i>-block elements as catalysts for energy conversion to deeply understand the concept of metal-free catalysis and establish the design principles for <i>p</i>-block catalysts.</p> </div> <ul data-test="author-list" class="c-author-list c-author-list--compact"> <li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Zhen Zhou</span></li> </ul> </div> </div> <div class="c-card__section c-meta"> <span class="c-meta__item c-meta__item--block-at-lg" data-test="article.type"><span class="c-meta__type">Comment</span></span><span class="c-meta__item c-meta__item--block-at-lg" itemprop="openAccess" data-test="open-access"><span class="u-color-open-access">Open Access</span></span><time class="c-meta__item c-meta__item--block-at-lg" datetime="2021-12-20" itemprop="datePublished">20 Dec 2021</time> </div> </article> </div> </li> <li class="app-article-list-row__item"> <div class="u-full-height" data-native-ad-placement="false"> <article class="u-full-height c-card c-card--flush" itemscope itemtype="http://schema.org/ScholarlyArticle"> <div class="c-card__layout u-full-height"> <div class="c-card__image"> <picture> <source type="image/webp" srcset=" https://media.springernature.com/w165h90/springer-static/image/art%3A10.1038%2Fs41524-021-00546-0/MediaObjects/41524_2021_546_Fig1_HTML.png?as=webp 160w, https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-021-00546-0/MediaObjects/41524_2021_546_Fig1_HTML.png?as=webp 290w" sizes=" (max-width: 640px) 160px, (max-width: 1200px) 290px, 290px"> <img src="https://media.springernature.com/w290h158/springer-static/image/art%3A10.1038%2Fs41524-021-00546-0/MediaObjects/41524_2021_546_Fig1_HTML.png" alt="" itemprop="image"> </picture> </div> <div class="c-card__body u-display-flex u-flex-direction-column"> <h3 class="c-card__title" itemprop="name headline"> <a href="/articles/s41524-021-00546-0" class="c-card__link u-link-inherit" itemprop="url" data-track="click" data-track-action="view article" data-track-label="link">Correcting the corrections for charged defects in crystals</a> </h3> <div data-test="article-description" class="c-card__summary u-mb-16 u-hide-sm-max" itemprop="description"> <p>While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative predictions of the formation energies of defect species and their spectroscopic signatures.</p> </div> <ul data-test="author-list" class="c-author-list c-author-list--compact"> <li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Aron Walsh</span></li> </ul> </div> </div> <div class="c-card__section c-meta"> <span class="c-meta__item c-meta__item--block-at-lg" data-test="article.type"><span class="c-meta__type">Comment</span></span><span class="c-meta__item c-meta__item--block-at-lg" itemprop="openAccess" data-test="open-access"><span class="u-color-open-access">Open Access</span></span><time class="c-meta__item c-meta__item--block-at-lg" datetime="2021-05-21" itemprop="datePublished">21 May 2021</time> </div> </article> </div> </li> <li class="app-article-list-row__item"> <div class="u-full-height" data-native-ad-placement="false"> <article class="u-full-height c-card c-card--flush" itemscope itemtype="http://schema.org/ScholarlyArticle"> <div class="c-card__layout u-full-height"> <div class="c-card__body u-display-flex u-flex-direction-column"> <h3 class="c-card__title" itemprop="name headline"> <a href="/articles/npjcompumats20157" class="c-card__link u-link-inherit" itemprop="url" data-track="click" data-track-action="view article" data-track-label="link">Design and discovery of materials guided by theory and computation</a> </h3> <ul data-test="author-list" class="c-author-list c-author-list--compact c-author-list--truncated"> <li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Long-Qing Chen</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Li-Dong Chen</span></li><li itemprop="creator" itemscope="" itemtype="http://schema.org/Person"><span itemprop="name">Ichiro 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