Water Ligands Regulate the Redox Leveling Mechanism of the Oxygen-Evolving Complex of the Photosystem II
Liu J, Yang K, Long Z, Armstrong W, Brudvig G, Batista V. Water Ligands Regulate the Redox Leveling Mechanism of the Oxygen-Evolving Complex of the Photosystem II. Journal Of The American Chemical Society 2024, 146: 15986-15999. PMID: 38833517, DOI: 10.1021/jacs.4c02926.Peer-Reviewed Original ResearchProton-coupled electron transferOxygen-evolving complexWater insertionWater ligandsCatalytic cycleMolecular dynamicsO-O bondQuantum mechanics/molecular mechanicsConformational changesFree energy changeLigand environmentElectron transferLigand exchangePhotosystem IIOxygen evolutionWater binding mechanismsEnergy changeLigandBinding mechanismAqueous environmentRedoxWater bindingLigand bindingCatalystIsomerizationBreaking a Molecular Scaling Relationship Using an Iron–Iron Fused Porphyrin Electrocatalyst for Oxygen Reduction
Nishiori D, Menzel J, Armada N, Cruz E, Nannenga B, Batista V, Moore G. Breaking a Molecular Scaling Relationship Using an Iron–Iron Fused Porphyrin Electrocatalyst for Oxygen Reduction. Journal Of The American Chemical Society 2024, 146: 11622-11633. PMID: 38639470, DOI: 10.1021/jacs.3c08586.Peer-Reviewed Original ResearchOxygen reduction reactionBinuclear catalystsElectrophilic characterDesign of efficient electrocatalystsCatalytic turnover frequencySynthetic design strategiesMacrocyclic ligandCoordination sphereLigand designTurnover frequencyElectronic conjugationEfficient electrocatalystsReduction reactionOxygen reductionMolecular scaffoldsCatalystCatalytic centerIron-ironCharged sitesElectrocatalystsElectrocatalysisLigandBioinspired applicationsDesign strategyScaling relationshipsLigand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction
Kelly H, Sreekumar S, Manee V, Cuomo A, Newhouse T, Batista V, Buono F. Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction. ACS Catalysis 2024, 14: 5027-5038. DOI: 10.1021/acscatal.3c06230.Peer-Reviewed Original ResearchPd-catalyzed Negishi cross-coupling reactionsC-C bond-forming reactionsNegishi cross-coupling reactionsP-chiral monophosphorus ligandsCross-coupling reactionsP-stacking interactionsBond-forming reactionsElectronic descriptorsNegishi reactionMonophosphorus ligandsCatalytic systemChemical spaceEnantioselectivityChemical understandingLigandReactionSelective inversionDescriptorsRidge regressionStericallyChemicalPrincipal component analysisMechanistic knowledgeRidge regression modelElectron