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How does the choice of photosensitizer affect the efficiency and selectivity of photochemical reactions in organic synthesis?
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How does the choice of metal catalyst affect the selectivity of hydrocarbon oxidation on metal surfaces?
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How does the choice of metal catalyst affect the selectivity of oxidation reactions on hydrocarbons, and what are the key factors influencing the overall efficiency of the reaction?
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How does the choice of ligands affect the synthesis and characterization of coordination compounds?
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How does the choice of force field impact the accuracy of molecular dynamics simulations in predicting the folding pathways of proteins with different amino acid sequences?
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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?
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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?
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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?
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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?
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Computational Chemistry
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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?
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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?
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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?
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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?
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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?
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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?
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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?
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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?
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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?
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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)?
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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.
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