Recent questions in Computational Chemistry

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How does the conductance of the molecule change when we attach different functional groups to it, according to density functional theory calculations of electronic transport properties?

asked Feb 19 in Computational Chemistry by KyleWaddy213 (1.9k points)

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How does the computational study of enzyme catalysis aid in the discovery and design of more efficient enzyme inhibitors for the treatment of diseases?

asked Feb 18 in Computational Chemistry by StacyS111358 (2.3k points)

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How does the computational study of enzyme catalysis provide insights into the mechanism of enzyme-catalyzed reactions and guide the design of new enzyme inhibitors and activators?

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

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How does the computational investigation of metal-organic frameworks aid in the development of new catalysts for chemical reactions?

asked Feb 18 in Computational Chemistry by UtaDunlap596 (1.8k points)

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How does the composition of a lipid bilayer affect its mechanical and dynamic properties, as studied using molecular dynamics simulations?

asked Feb 18 in Computational Chemistry by LeoraHoag23 (1.7k points)

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How does the composition and temperature of a lipid bilayer affect its fluidity and ability to create membrane pores for drug delivery? Use molecular dynamics simulations to investigate the behavior of specific lipids and temperatures.

asked Feb 18 in Computational Chemistry by TawnyaI60415 (1.4k points)

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What is the complete reaction mechanism for the acid-catalyzed hydration of propene using quantum chemical calculations?

asked Feb 18 in Computational Chemistry by CierraSpicer (1.4k points)

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How does the choice of solvent affect the stability and binding affinity of protein-ligand complexes in molecular dynamics simulations?

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

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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?

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

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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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