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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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1 answer 95 views

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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1 answer 109 views

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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1 answer 95 views

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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1 answer 103 views

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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1 answer 87 views

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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1 answer 84 views

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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1 answer 97 views

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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1 answer 98 views

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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1 answer 98 views

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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1 answer 94 views

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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1 answer 97 views

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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1 answer 96 views

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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1 answer 95 views

What is the chemical structure of pyrrole and what are its properties that make it a key building block for many natural products and pharmaceutical drugs? Provide a specific example of a compound derived from pyrrole and explain its medicinal properties.

asked Feb 14 in Organic Chemistry by OtisMacGilli (2.0k points)

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1 answer 98 views

What are the different methods to synthesize pyrimidine derivatives, and what are their applications in drug discovery and development? How can we modify the structure of pyrimidine derivatives to enhance their pharmacological properties?

asked Feb 14 in Organic Chemistry by LidiaBautist (1.4k points)

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1 answer 102 views

What is the role of pyridoxal-5'-phosphate (PLP) in amino acid metabolism and biosynthesis, and how does it act as a coenzyme in these processes?

asked Feb 14 in BioChemistry by AOVFlorrie80 (1.7k points)

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1 answer 96 views

What is the role of pyridoxal phosphate (PLP) in the transamination of amino acids during their metabolism and biosynthesis?

asked Feb 14 in BioChemistry by Jeramy48117 (1.9k points)

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What is the molecular structure of pyridine and how does its electron density distribution affect its chemical reactivity and properties as a heterocyclic compound?

asked Feb 14 in Organic Chemistry by MathewForman (1.6k points)

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