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How can we predict the catalytic activity and selectivity of a given catalyst using quantum chemistry? Please provide examples of catalysts and their predicted performance based on quantum chemistry calculations.

asked Feb 14 in Quantum Chemistry by JaredOliva6 (2.2k points)

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How can we use quantum chemistry to predict the catalytic activity and selectivity of a particular catalyst in a chemical reaction?

asked Feb 14 in Quantum Chemistry by BobBar745884 (1.9k points)

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How can we use quantum chemistry methods to predict the catalytic activity and selectivity of a specific reaction?

asked Feb 14 in Quantum Chemistry by Phillipp6306 (2.1k points)

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How can we use quantum chemistry methods to predict the selectivity and efficiency of a catalyst in a specific chemical reaction?

asked Feb 14 in Quantum Chemistry by NelleVxq8414 (1.5k points)

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How can we use quantum chemistry to predict the selectivity of substitution reactions in aromatic compounds?

asked Feb 14 in Quantum Chemistry by KristinCoghl (1.7k points)

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How can we use quantum chemistry to predict the regioselectivity of a Diels-Alder reaction between two dienes and a dienophile?

asked Feb 14 in Quantum Chemistry by EdwinLindell (1.9k points)

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How can we use quantum chemistry to predict the electronic and magnetic properties of a specific topological material, such as graphene or topological insulators?

asked Feb 14 in Quantum Chemistry by KatieManzi6 (1.6k points)

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How can we use quantum chemistry to predict the electronic and magnetic properties of topological materials, and how can this information be applied to create new materials with improved properties?

asked Feb 14 in Quantum Chemistry by TawannaPigot (1.5k points)

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How can we use quantum chemistry to calculate magnetic susceptibility values for a given molecule or material and how can that information be used to predict the magnetic behavior of the substance in different conditions?

asked Feb 14 in Quantum Chemistry by BarbraVidal (1.6k points)

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How can we use quantum chemistry calculations to predict the selectivity of a catalyst towards a specific reaction pathway?

asked Feb 14 in Quantum Chemistry by BradyFlo6479 (2.5k points)

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How can we use quantum chemistry calculations to predict the selectivity of a catalyst in a specific chemical reaction?

asked Feb 14 in Quantum Chemistry by BrigetteCors (2.5k points)

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How can we use quantum chemistry calculations to predict the selectivity and activity of a catalyst for a specific chemical reaction?

asked Feb 14 in Quantum Chemistry by NoeMorales5 (1.9k points)

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How can we use quantum chemistry calculations to predict the electronic and magnetic properties of topological materials, and how can we explain the observed behaviors of these materials based on their electronic and magnetic properties?

asked Feb 14 in Quantum Chemistry by TahliaEvatt8 (2.2k points)

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How can we use quantum chemistry calculations to predict the catalytic activity and selectivity of a given chemical reaction?

asked Feb 14 in Quantum Chemistry by BradCoz53277 (1.9k points)

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How do quantum chemical calculations predict the absorption spectrum of a molecule in the excited state and how can this information be used to design new materials for applications in photonics and electronics?

asked Feb 14 in Computational Chemistry by Vance58E9387 (1.9k points)

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How do quantum chemical calculations help in predicting the strengths of non-covalent interactions in different chemical systems? Provide specific examples of chemical systems where accurate predictions have been made using quantum chemical calculations.

asked Feb 14 in Computational Chemistry by MalcolmUribe (2.0k points)

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How do quantum chemical calculations help in predicting the detailed mechanism of a chemical reaction and what are the key factors affecting the accuracy of these calculations?

asked Feb 14 in Computational Chemistry by DeloresKuhn6 (2.1k points)

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How do quantum chemical calculations assist in predicting and interpreting electronic transitions in excited states of molecules?

asked Feb 14 in Computational Chemistry by LaureneLevin (2.7k points)

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How does the quantum chemical calculation of excited states of a molecule help in understanding its electronic structure and the absorption spectrum?

asked Feb 14 in Computational Chemistry by KristeenBras (2.0k points)

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How can we use quantitative structure-activity relationships (QSAR) to predict the potential toxicity of existing drugs?

asked Feb 14 in Medicinal Chemistry by AmeliaCuella (1.8k points)

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