Recent questions in Quantum Chemistry

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How does the calculation of electronic excited states and optical properties using quantum chemistry methods aid in the development of new materials with enhanced optical properties, such as organic light-emitting diodes (OLEDs)?

asked Feb 18 in Quantum Chemistry by MammieArmyta (1.8k points)

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1 answer 44 views

How does the calculation of electronic excited states and optical properties of a molecule depend on the choice of the computational method and basis set used in quantum chemistry calculations?

asked Feb 18 in Quantum Chemistry by Dylan31U6281 (2.0k points)

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How does the bonding pattern of a molecular magnet affect its electronic and magnetic properties, and how can this information be used to predict the behavior of the magnet in different environments and applications?

asked Feb 18 in Quantum Chemistry by CorneliusU11 (1.7k points)

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How does the bond order of a molecule relate to its stability based on the electronic structure calculations of molecular orbitals?

asked Feb 18 in Quantum Chemistry by SilviaTorpy5 (2.1k points)

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1 answer 38 views

What is the bond angle between the two hydrogen atoms in a water molecule, and how does the molecular geometry of water affect its properties?

asked Feb 17 in Quantum Chemistry by WalterC19362 (2.4k points)

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How does the band structure of a topological material affect its electronic and magnetic properties, and what quantum chemistry methods can be used to accurately predict these properties?

asked Feb 17 in Quantum Chemistry by DorieEverson (2.0k points)

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How does the number of carbon atoms affect the band gap of graphene and other 2D materials, and how can this be calculated using quantum chemistry calculations?

asked Feb 17 in Quantum Chemistry by MyrnaFaerber (1.8k points)

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1 answer 31 views

How does the arrangement and bonding of atoms in molecular magnets affect their electronic and magnetic properties, and what methods can be used to predict these properties?

asked Feb 17 in Quantum Chemistry by MaximoVardon (1.9k points)

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1 answer 33 views

How does the application of external fields affect the quantum transport properties of molecules in nanoscale systems?

asked Feb 17 in Quantum Chemistry by DarylBottoml (2.0k points)

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How does the application of computational methods in quantum chemistry help in predicting the catalytic activity and selectivity of transition metal complexes used in organic synthesis?

asked Feb 17 in Quantum Chemistry by Beatris09Q13 (1.9k points)

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How does the application of a magnetic field influence the electronic properties of Weyl semimetals?

asked Feb 17 in Quantum Chemistry by FBUToni29827 (2.2k points)

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How does the addition of electron-donating or electron-withdrawing substituents affect the electronic and optical properties of conjugated polymers, and how can these changes be accurately calculated using quantum chemistry methods?

asked Feb 17 in Quantum Chemistry by YRPAbe659621 (2.3k points)

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1 answer 31 views

How does the addition of dopants affect the electronic and optical properties of graphene and other 2D materials, and how can these changes be accurately calculated using quantum chemistry methods?

asked Feb 17 in Quantum Chemistry by JacquelynWil (1.7k points)

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How does the addition of different dopants affect the electronic and optical properties of perovskite materials, specifically in terms of band gap and absorption spectra?

asked Feb 17 in Quantum Chemistry by Phillipp6306 (2.1k points)

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How does the addition of an external magnetic field affect the electronic and magnetic properties of a molecular magnet?

asked Feb 17 in Quantum Chemistry by PDQJenifer7 (2.0k points)

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How does the addition of a catalyst affect the rate and mechanism of a chemical reaction predicted by Quantum Chemistry?

asked Feb 17 in Quantum Chemistry by BrandieB8434 (2.2k points)

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1 answer 47 views

How does the activation energy of the electron transfer process affect the rate of a redox reaction, and how can this be experimentally determined using quantum chemical calculations?

asked Feb 17 in Quantum Chemistry by FionaGreenbe (1.8k points)

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1 answer 35 views

How does the activation energy of a chemical reaction affect its rate and mechanism?

asked Feb 17 in Quantum Chemistry by EnriqueJ252 (1.7k points)

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1 answer 39 views

How does the activation energy of a chemical reaction affect its rate and mechanism, and how can quantum chemistry help in predicting and understanding these factors?

asked Feb 17 in Quantum Chemistry by FranklinPeel (2.2k points)

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How does the activation energy barrier and the electronic structure of reactants affect the prediction of reaction rates and mechanisms in the gas phase for a specific chemical reaction using quantum chemistry calculations?

asked Feb 17 in Quantum Chemistry by PeteWirtz263 (2.1k points)

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