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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 MartinaD749 (230 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 DannyBoss218 (270 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 ShawneeOlden (430 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 HuldaLucero (330 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 AustinPether (330 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 KiaCherry527 (430 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 LorenzoBarra (290 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 KimberlyH823 (430 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 BobFryer6357 (410 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 BryceFawsitt (250 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 BrigitteRags (370 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 VCSKarol0571 (430 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 CharmainCast (290 points)

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How can we predict the electronic and magnetic properties of metal-organic frameworks using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by CharlesEscam (390 points)

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How can we predict the electronic and magnetic properties of metal-organic frameworks based on their molecular structure and composition?

asked Feb 14 in Quantum Chemistry by MALMyrtle40 (110 points)

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How can we predict the electronic and magnetic properties of specific metal-organic frameworks and their potential applications in catalysis, energy storage, and gas separation?

asked Feb 14 in Quantum Chemistry by SOSMarilyn83 (390 points)

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How can we predict the crystal structures of inorganic solids using different computational methods and experimental techniques?

asked Feb 14 in Inorganic Chemistry by LCQLucile809 (270 points)

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How to predict the crystal structure of inorganic solids having high symmetry and complex bonding environments?

asked Feb 14 in Inorganic Chemistry by ShellyClimps (830 points)

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How can we predict the crystal structure of inorganic solids with different compositions and bonding arrangements?

asked Feb 14 in Inorganic Chemistry by KevinLoureir (470 points)

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How can we predict the crystal structure of inorganic solids with complex compositions and what experimental techniques can we use to confirm the predicted structure?

asked Feb 14 in Inorganic Chemistry by DeborahHalls (410 points)

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