2021
Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains
Soley M, Bergold P, Batista V. Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains. Journal Of Chemical Theory And Computation 2021, 17: 3280-3291. PMID: 33956426, DOI: 10.1021/acs.jctc.1c00292.Peer-Reviewed Original ResearchGlobal optimizationGlobal minimumTensor-train representationImaginary time propagation methodElectronic structure calculationsGlobal search optimizationPower iteration methodTime propagation methodGlobal search problemPosition expectation valuesCurse of dimensionalityMolecular geometry optimizationStructure calculationsPower algorithmDistribution ρTensor trainOptimization problemIteration methodProbability distributionPotential energy surfaceOptimization algorithmSearch optimizationExpectation valuesDelta functionPrime number
2013
Chapter 1
Xiao D, Warnke I, Bedford J, Batista V. Chapter 1. Chemical Modelling 2013, 10: 1-31. DOI: 10.1039/9781849737241-00001.Peer-Reviewed Original ResearchInverse molecular designMolecular designDye-sensitized solar cellsMaterials discoveryMolecular design strategyElectronic structure calculationsNovel nonlinear optical materialNonlinear optical materialsCatalyst designSolar fuelsMolecular systemsStructure calculationsSolar cellsOptical materialsDesign strategyComputational approachPromising approach
2010
Study of Redox Species and Oxygen Vacancy Defects at TiO2−Electrolyte Interfaces
da Silva R, Rego L, Freire J, Rodriguez J, Laria D, Batista V. Study of Redox Species and Oxygen Vacancy Defects at TiO2−Electrolyte Interfaces. The Journal Of Physical Chemistry C 2010, 114: 19433-19442. DOI: 10.1021/jp107385e.Peer-Reviewed Original ResearchRedox speciesElectronic structure calculationsDye-sensitized solar cellsStructure calculationsDifferent redox speciesFree energy barrierMolecular dynamics simulationsPyridine additivesRecombination of photoelectronsSolvent dynamicsTiO2 surfaceElectronic propertiesDynamics simulationsOxygen vacanciesSolar cellsSurface defectsElectrolyteAdsorptionDeeper insightInterfaceCalculationsMolecular processesAdditivesPhotoelectronVacancies