Robert Pollice#RobSelects paper of the week #NatureChemistry: Switchable copper-catalyzed N-alpha or N-beta arylation of 3-substituted pyrazoles via ligand choice #catalysis https://doi.org/10.1038/s41557-026-02148-z
#RobSelects paper of the week #J_A_C_S: Ortho-carbon-hydrogen-alyklation of bromoarenes catalyzed by an imidazole-olefin-ligated palladium complex. #catalysis https://doi.org/10.1021/jacs.6c02010
#RobSelects paper of the week #OrgLett: Isothiourea-catalyzed enantioselective higher-order cycloaddition of photochemically generated ketenes with triflate-substituted tropolones. #catalysis https://doi.org/10.1021/acs.orglett.6c01642
NFDI4CatNew in Bunsen-Magazin (02/2026):
David Linke (NFDI4Cat) on how to make catalysis data FAIR – from molecules to chemical processes.
🔗 Read Open Access https://bunsen.de/fileadmin/user_upload/media/Publikationen/BM_Open_Access/2026_BM_2_NFDI4Cat-Data-infrastructure.pdf
NFDI🧩The @NFDI4Cat Learning Booklet helps you create a flexible and practical Data Management Plan (DMP) using NFDI4Cat’s digital tools and services.
It’s a step-by-step guide to making your catalysis research data #FAIR (Findable, Accessible, Interoperable, and Reusable).
Build transparency, reproducibility, and quality into your data workflow!
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#NFDI #NFDI4Cat #FAIRdata #ResearchDataManagement #Catalysis #OpenScience #ResearchData
#RobSelects paper of the week #J_A_C_S: Pincer-ligated cobalt-catalyzed four-component carbocarbonylation to form unsymmetric aliphatic ketones. #catalysis https://doi.org/10.1021/jacs.6c06343
#RobSelects preprint of the week #ChemRxiv: Nickel-catalyzed Suzuki-Miyaura cross coupling of ketones with boronic esters via in-situ ketone derivatization. #catalysis https://doi.org/10.26434/chemrxiv.15003005/v1
FACCTsWith ORCA’s ExtOpt interface and our orca-external-tools package, MLIPs such as #UMA can be used in #ORCA for geometry optimizations GOAT and more.
Check out the work by Ess and co-workers, who use this functionality to investigate MLIPs as DFT surrogates for the computational evaluation of homogeneous transition-metal catalytic energy landscapes.
ExtOpt Tutorial: https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.html
#RobSelects paper of the week #J_A_C_S: Coupling between two tetrahedral carbon centers from an amine and a carboxylic acid catalyzed by an iron porphyrin forming quaternary carbons. #catalysis https://doi.org/10.1021/jacs.6c05065
#RobSelects preprint of the week #ChemRxiv: Palladium-copper co-catalyzed carbenylative Buchwald-Hartwig coupling between aryl halides, N-tosylhydrazones, and anilines. #catalysis https://doi.org/10.26434/chemrxiv.15002705/v1