Recent questions in Quantum Chemistry

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How can we accurately calculate the electronic and optical properties of CdSe quantum dots of a specific size and shape using theoretical models in quantum chemistry?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can we accurately calculate the band gap energy and optical properties of a semiconductor quantum dot with a radius of 5 nm using density functional theory (DFT)?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can we accurately calculate the absorption and emission spectra of a given molecule using quantum chemistry methods, and what factors influence these properties?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How does the method of Time-Dependent Density Functional Theory (TDDFT) calculate electronic excited states and optical properties, and how is it different from other methods like Configuration Interaction (CI) and Coupled Cluster (CC)?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What are the factors that affect the selectivity of a chemical reaction and how can quantum chemistry be used to predict and enhance selectivity in organic synthesis?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What are the factors that affect the rate of electron transfer in redox reactions and how do they impact the overall reaction mechanism?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can theoretical methods of quantum chemistry be used to predict the electronic and magnetic properties of molecular magnets, and what factors influence their magnetic behavior?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the vibrational frequency of the carbon-oxygen double bond in formaldehyde, and how does it contribute to the infrared spectrum of the molecule?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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What is the vibrational frequency and the infrared spectrum of carbon monoxide (CO) molecule using quantum chemistry calculations, and how do these properties relate to the molecule's geometry and electronic structure?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the vibrational energy of a molecule transfer to its surroundings and what factors influence the rate of this energy transfer?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the variation of the metal and organic linker affect the electronic and magnetic properties of metal-organic frameworks?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the variation of lattice constant of perovskite materials affect their band gap energy and optical properties, as calculated through quantum chemistry methods?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the variation of metallic ions affect the electronic and magnetic properties of metal-organic frameworks?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the variation of metal ions in A-site affect the electronic and optical properties of perovskite materials?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the variation of ligand field strength affect the electronic and magnetic properties of transition metal complexes? Provide a theoretical explanation supported by experimental evidence.

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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In determining the molecular geometry and bond angles of a molecule, what is the effect of lone pairs on the bond angles and how can it be predicted using VSEPR theory?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the use of computational methods in quantum chemistry allow for the accurate prediction of reaction pathways and the selectivity of reactions?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the transfer of energy occur between the atoms and molecules in a chemical reaction, and how can we accurately simulate and model these dynamics using quantum mechanical principles?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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How does the transfer of electrons in a redox reaction affect the energy level and stability of the reactants and products?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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1 answer 25 views

How does the topology of a material affect its electronic and magnetic properties, and how can this be reliably predicted using quantum chemistry methods?

asked Feb 28 in Quantum Chemistry by TheScientist (138k points)

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