Search results for "theoretical investigation"

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Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

2014

The physisorption of molecular hydrogen onto coronene is studied using a multi-scale theoretical approach with Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations. We consider two different kinds of model conformation for the approach of hydrogen towards the coronene i.e., systematic and random. For the systematic attack of hydrogen over coronene, the resulting potential energy profiles from DFT analysis are further found to resemble the Morse potential, and even the highly flexible Murrell–Sorbie (M–S) potential. The resulting M–S fitting also shows a zero-point energy correction of ∼16–17%. On the other hand, the potential energies from the random approach…

General Chemical EngineeringThermodynamicsGeneral ChemistryInteraction energyCoronene7. Clean energyPotential energyCoroneneCoronene; Molecular hydrogen; Theoretical investigationschemistry.chemical_compoundMolecular dynamicssymbols.namesakeMolecular hydrogenCoupled clusterchemistryTheoretical investigationssymbolsDensity functional theoryAtomic physicsvan der Waals forceMorse potentialRSC Adv.
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Crystal structure and computational study of 3,4-dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a, 4,5,6,6a, 9,9a, 9b-octahydroazuleno[4,5-b]furan…

2015

WOS: 000370762300147

crystal structureHOMOLUMOMOPACPM3Crystal structureRing (chemistry)BioinformaticsMedicinal chemistryCentaurea polypodiifoliaCNDOResearch CommunicationsCrystalCNDO/2theoretical investigationchemistry.chemical_compoundFuranGeneral Materials SciencePhysics::Chemical PhysicsHOMO/LUMOQuantitative Biology::Biomoleculescynarinin ACrystallographyHydrogen bondGeneral ChemistryCondensed Matter PhysicschemistryQD901-999
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