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
2006
Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory
Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS. Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory. Journal Of Inorganic Biochemistry 2006, 100: 786-800. PMID: 16510187, DOI: 10.1016/j.jinorgbio.2006.01.017.Peer-Reviewed Original ResearchConceptsDFT/B3LYP levelOxomanganese complexesDFT/B3LYPB3LYP levelDensity functional theory (DFT) B3LYP levelBecke-3-LeeOxygen-evolving complexPhotosystem IISpin electronic statesInorganic coreImidazole ligandsMn complexesMu-oxoMagnetic experimental dataElectronic propertiesModest basis setsBasis setHybrid densityMechanistic studiesMn trimersComplexesMagnetic propertiesB3LYPTetramerBenchmark calculations
2002
Real time path integrals using the Herman–Kluk propagator
Burant J, Batista V. Real time path integrals using the Herman–Kluk propagator. The Journal Of Chemical Physics 2002, 116: 2748-2756. DOI: 10.1063/1.1436306.Peer-Reviewed Original ResearchFull quantum mechanical resultsOne-dimensional potential energy surfaceReal-time path integralsSemiclassical initial value representationHerman-Kluk propagatorQuantum dynamics calculationsTime evolution operatorInverse overlap matrixQuantum mechanical resultsInitial value representationCoherent state representationLong-time dynamicsPotential energy surfaceTwo-dimensional systemsHerman-Kluk semiclassical initial value representationEvolution operatorNonadiabatic dynamicsTime propagatorPath integralEnergy surfaceOverlap matrixQuantitative agreementDynamics calculationsApproximate calculationBasis set