Digital Discovery, 2023, Advance ArticleDOI: 10.1039/D2DD00088A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hieu A. Doan, Chenyang Li, Logan Ward, Mingxia Zhou, Larry A. Curtiss, Rajeev S….
Digital Discovery, 2023, Advance ArticleDOI: 10.1039/D2DD00061J, Perspective Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Drew A. Leins, Steven B. Haase, Mohammed Eslami, Joshua Schr…
Digital Discovery, 2022, Advance ArticleDOI: 10.1039/D2DD00045H, PaperShiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid C. Van Lehn, Victor M. ZavalaWe propose a graph neural network architecture that captures molecular interactions in …
Digital Discovery, 2023, Advance ArticleDOI: 10.1039/D2DD00117A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, A…
Digital Discovery, 2022, Accepted ManuscriptDOI: 10.1039/D2DD00090C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kan Hatakeyama-Sato, Yasuhiko Igarashi, Takahiro Kashikawa, Koichi Kimura,…
Digital Discovery, 2023, Advance ArticleDOI: 10.1039/D2DD00067A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Laura Hannemose Rieger, Eibar Flores, Kristian Frellesen Nielsen, Poul Norby, El…
Digital Discovery, 2023, Advance ArticleDOI: 10.1039/D2DD00082B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Matthew J. Burn, Paul L. A. PopelierFEREBUS is a highly optimised Gaussian proce…
Digital Discovery, 2022, Advance ArticleDOI: 10.1039/D2DD90027K, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Benedikt Winter, Clemens Winter, Johannes Schilling, André BardowTo cite th…
Digital Discovery, 2022, Accepted ManuscriptDOI: 10.1039/D2DD00081D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Paula Andrea Marin Zapata, David Rouquié, Jörg Wichard, Carste…
Digital Discovery, 2022, Accepted ManuscriptDOI: 10.1039/D2DD00054G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ruizhi Zhang, Sohan Seth, James CumbyDetermining how similar two materials a…