Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00265B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Nikita Fedik, Wei Li, Ying Wai Li, Nicholas Lubbers, Benjamin …
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00396A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Siyu Gao, Yiqun Luo, Xingyu Liu, Noa MaromExcited-state properties of crysta…
Digital Discovery, 2025, Advance ArticleDOI: 10.1039/D4DD00362D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Max Dreger, Kourosh Malek, Michael EikerlingLarge language models are promising …
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D5DD00037H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gabriela Valle-Núñez, Raziel Cedillo-González, Juan Felipe Avellaneda-Tamayo…
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00375F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Alfonso Cabezon, Erik Otović, Daniela Kalafatovic, Ángel Piñeiro, Goran Mauš…
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00357H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yingze Wang, Kunyang Sun, Jie Li, Xingyi Guan, Oufan Zhang, Do…
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D5DD00006H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Xingyu Jin, Jing Yang, Jijun Feng, Xiaorui Jiang, Zhenqing Li, Jinrong Shen,…
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00412D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Angus Keto, Taicheng Guo, Nils Gönnheimer, Xiangliang Zhang, Elizabeth Krens…
Digital Discovery, 2025, Advance ArticleDOI: 10.1039/D4DD00394B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sasan Amariamir, Janine George, Philipp BennerSynCoTrain is a PU-learning framew…
Digital Discovery, 2025, Accepted ManuscriptDOI: 10.1039/D4DD00226A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Armen G. Beck, Sanjay Iyer, Jonathan Fine, Gaurav ChopraOptimization of chem…