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How does the choice of exchange-correlation functional influence the accuracy of density functional theory calculations of surface properties in catalytic systems?

asked Feb 18 in Computational Chemistry by TammiTolbert (2.1k points)

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How does the choice of exchange-correlation functional affect the accuracy of Density Functional Theory (DFT) calculations of the catalytic reaction mechanism of a specific chemical compound?

asked Feb 18 in Computational Chemistry by MarciaPerry5 (1.6k points)

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How does the choice of exchange-correlation functional in density functional theory affect the prediction of reaction energetics and mechanisms in catalytic reactions involving complex transition metal catalysts?

asked Feb 18 in Computational Chemistry by ConcettaAmse (2.0k points)

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How does the choice of exchange-correlation functional affect the prediction of surface properties (such as surface energy and adsorption energy) in Density Functional Theory (DFT) calculations of metal surfaces?

asked Feb 18 in Computational Chemistry by RemonaRainey (1.6k points)

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How does the choice of exchange-correlation functional in density functional theory calculations affect the prediction of reaction barriers and energies for the catalytic reaction between ethene and hydrogen over a Pt surface?

asked Feb 18 in Computational Chemistry by GrettaKavel6 (2.2k points)

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How does the choice of exchange-correlation functional impact the accuracy of Density Functional Theory (DFT) calculations for the catalytic hydrodeoxygenation reaction of phenol on ruthenium catalysts?

asked Feb 18 in Computational Chemistry by Precious09K0 (2.0k points)

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How does the choice of exchange-correlation functional affect the accuracy of Density Functional Theory (DFT) calculations in predicting the catalytic activity of a specific reaction?

asked Feb 18 in Computational Chemistry by GeraldoSuffo (2.2k points)

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How does the choice of exchange-correlation functional affect the accuracy of predicting reaction energetics in density functional theory calculations of catalytic reactions?

asked Feb 18 in Computational Chemistry by Jeramy48117 (1.9k points)

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How does the choice of exchange-correlation functional affect the accuracy of Density Functional Theory calculations in predicting the energy barriers of catalytic reactions on transition metal surfaces?

asked Feb 18 in Computational Chemistry by JaimeFuqua07 (2.0k points)

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How does the choice of exchange-correlation functional affect the accuracy of Density Functional Theory calculations for electronic transport properties in organic semiconductors?

asked Feb 18 in Computational Chemistry by StanleySparr (1.3k points)

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How does the choice of exchange-correlation functional affect the accuracy of density functional theory calculations on the catalytic reaction mechanism?

asked Feb 18 in Computational Chemistry by MVCJohnnie50 (2.1k points)

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How does the choice of exchange-correlation functional affect the calculation of electronic transport properties in density functional theory simulations of a specific material?

asked Feb 18 in Computational Chemistry by TrinaLain087 (1.7k points)

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How does the choice of exchange-correlation functional affect the calculated electronic transport properties in density functional theory simulations of a particular molecule?

asked Feb 18 in Computational Chemistry by KristeenN708 (2.1k points)

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How does the choice of dopant and host materials affect the photochemical properties and efficiency of luminescent materials in organic light-emitting diodes (OLEDs)?

asked Feb 18 in PhotoChemistry by RobertoLafla (2.1k points)

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How does the choice of diisocyanate and polyol affect the properties of the synthesized polyurethane? Conduct a comparative study on the properties of the polyurethane synthesized using different combinations of diisocyanate and polyol.

asked Feb 18 in Chemical synthesis by BlondellHock (1.9k points)

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How does the choice of catalytic material and reaction conditions affect the conversion efficiency and selectivity of a heterogeneous catalyst for a specific chemical reaction?

asked Feb 18 in Surface Chemistry by LatashaWillc (2.7k points)

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1 answer 57 views

How does the choice of carbon source and growth technique affect the structure, properties, and applications of carbon nanotubes synthesized through chemical vapor deposition (CVD)?

asked Feb 18 in Materials Chemistry by AlisiaBarwel (2.1k points)

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1 answer 51 views

How does the choice of basis set affect the accuracy of density functional theory calculations of the electronic properties of transition metal compounds?

asked Feb 18 in Computational Chemistry by RandolphNola (1.8k points)

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How does the choice of adhesive or coating affect the surface properties of a material, and how can these properties be optimized for specific applications?

asked Feb 18 in Surface Chemistry by AmandaRku513 (1.8k points)

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What is the impact of the chirality of a molecule on its photochemical properties? Provide an example of a chiral molecule and explain how its photochemical behavior differs from its achiral counterpart.

asked Feb 18 in PhotoChemistry by DanaPittmann (1.5k points)

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