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
2013
Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR
Luca OR, Konezny SJ, Paulson EK, Habib F, Luthy KM, Murugesu M, Crabtree RH, Batista VS. Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR. Dalton Transactions 2013, 42: 8802-8807. PMID: 23640289, DOI: 10.1039/c3dt50528f.Peer-Reviewed Original ResearchChemical shiftsTridentate NNN ligandMetal complexesNNN ligandCatalytic applicationsLow overpotentialH NMRAppropriate ligandDFT methodologyAnalogue complexesT1 relaxation rateUnambiguous assignmentHydrogen productionProton environmentNMRH2 productionComplexesLigandsMagnetic susceptibilityRelaxation rateElectrocatalystsOverpotentialReactivityTemperature dependencePrecursors