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
2016
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Maurer R, Askerka M, Batista V, Tully J. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. Physical Review B 2016, 94: 115432. DOI: 10.1103/physrevb.94.115432.Peer-Reviewed Original ResearchMetal surfaceElectronic frictionElectron-hole pair excitationsVibrational relaxationDensity functional theoryMolecular adsorbatesNonadiabatic coupling matrix elementsCoupling matrix elementsVibrational relaxation rateFunctional theoryAtomic orbital basis setsBasis setKohn-Sham density functional theoryEnergy transferAdsorbatesDiatomic moleculesPair excitationsMoleculesRelaxation rateTensorial propertiesSurfaceExperimental findingsChemistryFriction tensorCO