2022
Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers
Wei R, Khaniya U, Mao J, Liu J, Batista V, Gunner M. Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers. Photosynthesis Research 2022, 156: 101-112. PMID: 36307598, DOI: 10.1007/s11120-022-00973-0.Peer-Reviewed Original ResearchConceptsProtonation stateMolecular dynamicsProton affinityReaction centersSide chainsElectron transfer reactionsProton transfer pathwayHydroxy side chainsBacterial reaction centersProton-transfer networkPhotosynthetic reaction centersChains of waterGrotthuss mechanismTransfer reactionsActive siteTransfer pathwayQB siteProton bindingProtein conformationTransmembrane electrochemical gradient
2021
Selective Heterogeneous Transfer Hydrogenation from Tertiary Amines to Alkynes
Roeder G, Kelly H, Yang G, Bauer T, Haller G, Batista V, Baráth E. Selective Heterogeneous Transfer Hydrogenation from Tertiary Amines to Alkynes. ACS Catalysis 2021, 11: 5405-5415. DOI: 10.1021/acscatal.0c05186.Peer-Reviewed Original ResearchPt/CPd/CTertiary aminesHydrogenation mechanismDensity functional theory calculationsTransfer hydrogenation reactionHydrogen transfer reactionsNoble metal surfacesFunctional theory calculationsTransfer hydrogenation mechanismHigh rate constantsAmine partnersHydrogenation reactionsTransfer hydrogenationCis selectivityNoble metalsH-donorN-diisopropylethylamineTransfer reactionsSurface coverageTheory calculationsAlkynesMetal surfaceSubstituted alkanesInert conditions