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How can we predict the shape and properties of a new drug molecule, and determine how it will interact with its target protein, using computational chemistry and molecular modeling techniques?

asked Feb 14 in Physical Chemistry by BradlySyr093 (1.8k 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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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 of inorganic compounds based on their electronic configuration and what factors influence this reactivity?

asked Feb 14 in Inorganic Chemistry by KatriceS6445 (1.7k 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 constant and activation energy of a chemical reaction using quantum chemical calculations?

asked Feb 14 in Computational Chemistry by LeaDoss42672 (1.8k 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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What is the predicted color of a compound containing a transition metal ion with an oxidation state of +3 in an octahedral geometry?

asked Feb 14 in Inorganic Chemistry by BradfordConr (2.2k points)

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What is the predicted boiling point of a substance that has predominantly London dispersion forces and exhibits a molar mass of 120 g/mol?

asked Feb 14 in Chemical bonding by MarlaColes2 (2.1k points)

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What is the predicted boiling point of a compound with a molecular weight of 100 g/mol and only London dispersion forces as the predominant intermolecular force?

asked Feb 14 in Chemical bonding by WPRSheila585 (1.4k points)

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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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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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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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