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
2016
Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors
Kar S, Sizochenko N, Ahmed L, Batista V, Leszczynski J. Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors. Nano Energy 2016, 26: 677-691. DOI: 10.1016/j.nanoen.2016.06.011.Peer-Reviewed Original ResearchPower conversion efficiencyHigh power conversion efficiencyConversion efficiencyPolymer solar cellsFullerene derivative acceptorsSolar cellsStructure-property relationship modelsPhotoconversion efficiencyProduction processQuantitative structure-property relationship (QSPR) modelEfficiencyFullerene derivativesHigher valuesCarrier donorStructural attributesDevelopment of FDRelationship modelMaterialsModelToxic hazards