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ACS Catalysis|May 8, 2025
SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic DataManu Suvarna, Rubén Laplaza, Romain Graux, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|August 31, 2013
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water SystemMatti Hellström, Kjell Jorner, Maria Bryngelsson, et al.Chemical Science|March 12, 2025
Computational tools for the prediction of site- and regioselectivity of organic reactionsLukas M Sigmund, Michele Assante, Magnus J Johansson, et al.Chemistry, an Asian Journal|January 20, 2019
Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird-Aromatic Triplet Ground State CompoundsSangeeta Yadav, Ouissam El Bakouri, Kjell Jorner, et al.Journal of the American Chemical Society|May 6, 2022
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?Ouissam El Bakouri, Dariusz W Szczepanik, Kjell Jorner, et al.ACS Applied Materials & Interfaces|May 10, 2024
Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap MoleculesDanillo Valverde, Cher Tian Ser, Gaetano Ricci, et al.Journal of the American Chemical Society|November 17, 2025
Bulky Phosphine Ligands Promote Palladium-Catalyzed ProtodeboronationCher Tian Ser, Han Hao, Sergio Pablo-García, et al.Journal of the American Chemical Society|November 5, 2015
The Missing C1-C5 Cycloaromatization Reaction: Triplet State Antiaromaticity Relief and Self-Terminating Photorelease of Formaldehyde for Synthesis of Fulvenes from EnynesRana K Mohamed, Sayantan Mondal, Kjell Jorner, et al.Nature Computational Science|January 4, 2024
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networksSergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, et al.Chemical Science|September 29, 2025
A borindolizine platform for the design of fluorophores with tunable emissionsChirag N Apte, Nicholas W Heller, Ben Zhen Huang, et al.Pageof 4