2023
Development of a new quantum trajectory molecular dynamics framework
Svensson P, Campbell T, Graziani F, Moldabekov Z, Lyu N, Batista V, Richardson S, Vinko S, Gregori G. Development of a new quantum trajectory molecular dynamics framework. Philosophical Transactions Of The Royal Society A Mathematical Physical And Engineering Sciences 2023, 381: 20220325. PMID: 37393934, PMCID: PMC10315217, DOI: 10.1098/rsta.2022.0325.Peer-Reviewed Original ResearchWave packetsWave packet modelLong-range Coulomb interactionQuantum plasmaWave-packet descriptionPacket modelWarm dense matterNumerical implementationArbitrary directionDense matterElectronic subsystemCoulomb interactionFermionic effectsPauli potentialTransient processGround stateParticle numberMolecular dynamics frameworkDense hydrogenTheme issueEwald summationPacketsModelDynamic frameworkDc conductivity
2021
Charge Stabilization in Axially Linked Donor – Aluminum(III) Porphyrin – Fullerene Reaction Center Models
Zarrabi N, Seetharaman S, Chaudhuri S, Holzer N, Batista V, van der Est A, D'Souza F, Poddutoori P. Charge Stabilization in Axially Linked Donor – Aluminum(III) Porphyrin – Fullerene Reaction Center Models. ECS Meeting Abstracts 2021, MA2021-01: 781-781. DOI: 10.1149/ma2021-0116781mtgabs.Peer-Reviewed Original ResearchCharge-separated stateFinal charge-separated stateReaction center modelsRedox potentialRadical pairSequential electron transferSubstitution of phenylCoordination bondsMeso positionsPentafluorophenyl groupsDonor unitsElectron transferCharge stabilizationPorphyrin planeTriad resultsC60Ground stateTrifluorophenylCovalentPorphyrinsRedoxPhenylBondsAcceptorDonors