2021
Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations
Soley M, Bergold P, Gorodetsky A, Batista V. Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations. Journal Of Chemical Theory And Computation 2021, 18: 25-36. PMID: 34898201, DOI: 10.1021/acs.jctc.1c00941.Peer-Reviewed Original ResearchQuantum dynamics simulationsQuantum dynamicsMultidimensional quantum dynamicsHydrogen-bonded DNA base pairsChebyshev methodQuantum effectsTensor train formatDynamics simulationsElectronic configurationRearrangement of protonsInitial stateTheoretical studyEfficient simulationPropagation schemeDNA base pairsChemical systemsProtonsSimulationsDynamics
2012
Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects
Araujo CM, Doherty MD, Konezny SJ, Luca OR, Usyatinsky A, Grade H, Lobkovsky E, Soloveichik GL, Crabtree RH, Batista VS. Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects. Dalton Transactions 2012, 41: 3562-3573. PMID: 22318461, DOI: 10.1039/c2dt12195f.Peer-Reviewed Original ResearchDFT/B3LYP calculationsCyclic voltammetry measurementsNonpolar organic solventsStrong polar solventsN-aryl substituentsElectrochemical propertiesRedox propertiesVoltammetry measurementsCobalt complexesOxidation potentialSolvent moietyLigand effectsPolar solventsOrganic solventsSolvent polarityRedox potentialB3LYP calculationsDisproportionation productsElectronic propertiesSolventSubstituentsTheoretical studyComplexesOnly oxidationOxidation