2024
Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers
Lyu N, Khazaei P, Geva E, Batista V. Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers. The Journal Of Physical Chemistry Letters 2024, 15: 9535-9542. PMID: 39264851, DOI: 10.1021/acs.jpclett.4c02220.Peer-Reviewed Original ResearchElectron transfer dynamicsElectron transfer rateTransfer dynamicsIntramolecular electron transfer reactionElectron transfer reactionsNISQ computersCavity frequencyMolecular triadMolecular systemsTransfer reactionsQuantum (NISQ) computersNoisy Intermediate-Scale Quantum (NISQ) computersThermo field dynamicsIncreasing coupling strengthTetrahydrofuranTransfer rateCoupling strengthQuantum computationQuantum mechanicsEffect of couplingElectronNISQRate processesOscillatory dynamicsReaction
2019
Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X
Martinez J, La Porte N, Chaudhuri S, Sinopoli A, Bae Y, Sohail M, Batista V, Wasielewski M. Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X. The Journal Of Physical Chemistry C 2019, 123: 10178-10190. DOI: 10.1021/acs.jpcc.8b12264.Peer-Reviewed Original ResearchNaphthalenediimide radical anionElectron transfer rateElectronic couplingRadical anionX-ray structural studiesAppropriate reference moleculesReaction free energyPhotocatalytic CO2 reductionFree energy changeArtificial photosynthesisNDI chromophoresElectron transferMid-IR spectroscopyCatalyst resultsUV/Constitutional isomersPhotocatalytic reductionCO2 reductionReference moleculeStructural studiesFree energyEnergy changeFirst intermediateAnionsTransfer rate