Recent questions in Quantum Chemistry

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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 can we predict the vibrational frequencies and infrared spectra of a molecule using quantum chemistry calculations, and what variables contribute to the accuracy of these predictions?

asked Feb 14 in Quantum Chemistry by ShaunBehan45 (2.8k points)

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How can we predict the selectivity of a chemical reaction based on the electronic structure of reactants?

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

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How can we predict the selectivity and activity of a catalyst in a specific reaction using quantum chemistry calculations?

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

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How can we predict the selectivity and activity of a catalyst in a chemical reaction using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AustinL82055 (1.8k points)

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1 answer 28 views

How can we predict the regioselectivity of a Diels-Alder reaction between two compounds - one being a dienophile and the other a diene - using quantum chemical calculations?

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

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How can we predict the reactivity and selectivity of organic molecules under certain reaction conditions using quantum chemical calculations?

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

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How can we predict the rate and mechanism of a chemical reaction using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by ChiKellett4 (1.5k points)

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How do we predict the outcome of a redox reaction and determine the electron transfer rate for a given reaction using quantum chemical methods?

asked Feb 14 in Quantum Chemistry by CoreyBeck54 (2.2k points)

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How can we predict the magnetic properties of molecular magnets through quantum chemistry calculations and what factors influence the magnetic behavior of these molecules?

asked Feb 14 in Quantum Chemistry by AndreasLdp14 (1.7k points)

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How can we predict the magnetic properties of a molecular magnet using quantum chemistry calculations and what factors influence the magnetism of these compounds?

asked Feb 14 in Quantum Chemistry by AdelaideYwt4 (1.6k points)

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How can we predict the magnetic properties of a molecular magnet using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by ChastityHoll (1.8k points)

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What is the predicted rate and mechanism of the reaction between hydrogen gas and oxygen gas at a temperature of 298 K and a pressure of 1 atm using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by VenusU65079 (1.8k points)

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1 answer 38 views

How can we predict the electronic and magnetic properties of transition metal complexes using quantum chemistry calculations, and how do these properties affect the reactivity of the complex in various chemical reactions?

asked Feb 14 in Quantum Chemistry by Marilynn3793 (2.1k points)

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1 answer 35 views

How can we predict the electronic and magnetic properties of topological materials using quantum mechanical calculations?

asked Feb 14 in Quantum Chemistry by WilheminaBel (2.0k points)

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1 answer 42 views

How can we predict the electronic and magnetic properties of molecular magnets using quantum chemistry methods?

asked Feb 14 in Quantum Chemistry by EmanuelWaldo (2.0k points)

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