Recent questions in Quantum Chemistry

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What is the relationship between the electronic and magnetic properties of metal-organic frameworks and their geometric structure?

asked Feb 24 in Quantum Chemistry by AubreyWoore (2.4k points)

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1 answer 24 views

What is the relationship between the electronic and magnetic properties of metal-organic frameworks and their crystal structures, and how can this relationship be predicted using quantum chemistry calculations?

asked Feb 24 in Quantum Chemistry by KayleneThibo (1.4k points)

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What is the relationship between the crystal structure and the electronic and optical properties of perovskite materials, and how can this be modeled using quantum chemistry calculations?

asked Feb 24 in Quantum Chemistry by SherrylP401 (2.4k points)

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What is the relationship between the crystal structure and electronic properties of perovskite materials, and how can this knowledge be used to optimize the efficiency of perovskite solar cells?

asked Feb 24 in Quantum Chemistry by ChuRosenbaum (2.2k points)

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1 answer 32 views

What is the relationship between the chemical structure and electronic properties of conjugated polymers? How does changing the length or substitution of the polymer chain affect its electronic and optical properties?

asked Feb 24 in Quantum Chemistry by KandisBeckwi (1.6k points)

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1 answer 28 views

What is the predicted reaction mechanism and rate constant for the reaction of methane and chlorine gas to form methyl chloride at a temperature of 200°C and a pressure of 1 atm, using quantum chemical calculations and transition state theory?

asked Feb 22 in Quantum Chemistry by CollinByrd4 (1.4k points)

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What is the predicted rate and mechanism of the reaction between methane and chlorine in the gas phase, using a computational method in quantum chemistry?

asked Feb 22 in Quantum Chemistry by TarenSalmond (1.8k points)

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1 answer 35 views

What is the rate constant and mechanism for the reaction between hydrogen gas and iodine gas to form hydrogen iodide? Can the reaction be catalyzed and, if so, what would be the effect on the rate of the reaction?

asked Feb 22 in Quantum Chemistry by MellisaOlivo (1.9k points)

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1 answer 32 views

What is the rate determining step in the mechanism of the reaction between hydrogen and chlorine gas to form hydrogen chloride, and how does the rate constant vary with changes in temperature and pressure?

asked Feb 22 in Quantum Chemistry by DUPMathias4 (2.1k points)

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1 answer 41 views

What are the rate-determining steps and mechanisms of the reaction between hydrogen and chlorine gas in the gas phase, and how does the temperature affect the reaction rate?

asked Feb 22 in Quantum Chemistry by VickeyPeacoc (2.4k points)

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1 answer 26 views

What is the rate constant and mechanism for the reaction between ethylene and hydrogen at 298 K and 1 atm pressure, and how does the rate change when the temperature is increased to 373 K?

asked Feb 22 in Quantum Chemistry by BarbraTorr0 (1.7k points)

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1 answer 32 views

What is the predicted mechanism for the reaction between ethane and chlorine gas, and how does the presence of a catalyst affect the selectivity of the reaction?

asked Feb 22 in Quantum Chemistry by CorneliusMen (2.2k points)

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1 answer 34 views

How does change in temperature affect the reaction rate and mechanism of the Cl + HBr -> HCl + Br reaction, based on quantum chemistry calculations?

asked Feb 22 in Quantum Chemistry by AudraNowlin6 (2.2k points)

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1 answer 34 views

What is the rate of energy transfer between two molecules in a gas phase reaction, and how does the energy transfer impact the overall reaction rate?

asked Feb 22 in Quantum Chemistry by 092347908024 (1.7k points)

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1 answer 27 views

How does the rate of energy transfer between molecules depend on the molecular geometry and the relative orientation of the molecules in the system?

asked Feb 22 in Quantum Chemistry by CatherineMcc (2.5k points)

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1 answer 34 views

How does the rate of electron transfer in a redox reaction change with varying concentrations of reactants and catalysts, and what factors influence the energy barriers for the transfer process?

asked Feb 22 in Quantum Chemistry by KraigFeldman (2.2k points)

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1 answer 34 views

How does the quantum confinement effect on the electronic and optical properties of CdSe/ZnS core-shell quantum dots of different sizes?

asked Feb 22 in Quantum Chemistry by AshleighTheo (1.8k points)

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1 answer 32 views

What is the vibrational frequency and infrared spectrum of water molecule using the quadratic force field method?

asked Feb 22 in Quantum Chemistry by JoliePeters1 (2.3k points)

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1 answer 37 views

What is the difference between classical and quantum computations in terms of their speed and complexity? How does quantum computing utilize quantum mechanics to perform complex calculations that are impossible for classical computers?

asked Feb 22 in Quantum Chemistry by ArronXev3244 (1.7k points)

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1 answer 28 views

How does the presence of water affect the intermolecular interactions between sodium chloride and ethanol?

asked Feb 22 in Quantum Chemistry by EttaRide758 (1.3k points)

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