25 research outputs found
RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes
No full textRedPred is an reaction energy prediction model for redox flow battery molecules that consists ensemble of 3 ML algorithms (Graph Conv Neural Nets, Random Forest, and Neural Nets)
The Virtual 2D Materials Database (V2DB)
No full textThis capsule consists of materials to reproduce the Virtual 2D Materials Database (V2DB). V2DB is a 2D materials database created by AI-aided virtual screening
CCDC 2154787: Experimental Crystal Structure Determination
No full textAn entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures
CCDC 2013158: Experimental Crystal Structure Determination
No full textRelated Article: Bart W. H. Saes, Martin Lutz, Martijn M. Wienk, Stefan C. J. Meskers, René A. J. Janssen|2020|J.Phys.Chem.C|124|25229|doi:10.1021/acs.jpcc.0c0733
CCDC 2013159: Experimental Crystal Structure Determination
No full textRelated Article: Bart W. H. Saes, Martin Lutz, Martijn M. Wienk, Stefan C. J. Meskers, René A. J. Janssen|2020|J.Phys.Chem.C|124|25229|doi:10.1021/acs.jpcc.0c0733
CCDC 2098288: Experimental Crystal Structure Determination
No full textRelated Article: Jelte S. Steen, Jules L. Nuismer, Vytautas Eiva, Albert E. T. Wiglema, Nicolas Daub, Johan Hjelm, Edwin Otten|2022|J.Am.Chem.Soc.|||doi:10.1021/jacs.1c1354
CCDC 2098289: Experimental Crystal Structure Determination
No full textRelated Article: Jelte S. Steen, Jules L. Nuismer, Vytautas Eiva, Albert E. T. Wiglema, Nicolas Daub, Johan Hjelm, Edwin Otten|2022|J.Am.Chem.Soc.|||doi:10.1021/jacs.1c1354
CCDC 2098287: Experimental Crystal Structure Determination
No full textRelated Article: Jelte S. Steen, Jules L. Nuismer, Vytautas Eiva, Albert E. T. Wiglema, Nicolas Daub, Johan Hjelm, Edwin Otten|2022|J.Am.Chem.Soc.|||doi:10.1021/jacs.1c1354
CCDC 1583669: Experimental Crystal Structure Determination
No full textAn entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures
CCDC 1897910: Experimental Crystal Structure Determination
No full textAn entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures
