Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
Leonardo Gois Lascane, Eliezer Fernando Oliveira, Douglas S. Galvão, Augusto Batagin‐Neto
Topics & Concepts
Reactivity (psychology)Molecular dynamicsContext (archaeology)AdsorptionChemical stabilityMaterials sciencePolymerComputational chemistryMoleculeDensity functional theoryElectronic structureNanotechnologyChemical physicsChemistryOrganic chemistryPaleontologyPathologyMedicineAlternative medicineBiologyConducting polymers and applicationsAdvanced Chemical Sensor TechnologiesAnalytical Chemistry and Sensors