Recent questions in Quantum Chemistry

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How does the topology of a material affect its electronic and magnetic properties, and how can this relationship be mathematically modeled using quantum chemistry principles?

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

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How does the topology of a material affect its electronic and magnetic properties, and how can quantum chemistry be used to predict these properties for topological materials with different shapes, sizes, and compositions?

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

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How does the topology of a material affect its electronic and magnetic properties, and what methods can be used or developed to predict and analyze these properties in topological materials using quantum chemistry calculations?

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

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How does the topological structure of a material affect its electronic and magnetic properties and how can we predict and manipulate these properties through quantum chemistry calculations?

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

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What is the theoretical value of the magnetic susceptibility of a given organic molecule under certain conditions, and what factors contribute to this value?

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

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What is the theoretical calculation of the absorption spectrum of a molecule, and what are the specific electronic transitions responsible for each peak in the spectrum?

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

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What is the theoretical basis for the electronic and optical properties of graphene and other 2D materials, and how can quantum chemical calculations be used to predict and understand these properties?

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

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What is the theoretical basis for predicting the chemical reactivity and selectivity of a given molecule using quantum chemical calculations?

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

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How does the temperature affect the energy transfer processes and molecular dynamics in a gas-phase reaction between methane and oxygen using quantum chemistry calculations?

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

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How does the temperature of a system affect the energy transfer processes and molecular dynamics of a gas-phase reaction?

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

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How does the temperature of a solvent affect the rate of energy transfer in a chemical reaction? Use quantum chemistry methods to model molecular dynamics and analyze the energy transfer processes.

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

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How does the temperature affect the rate of energy transfer between molecules in a gas-phase reaction?

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

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1 answer 39 views

How does the temperature affect the rate constant of a chemical reaction and what is the activation energy for this reaction?

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

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1 answer 39 views

How does the symmetry of a molecule impact its vibrational frequencies and infrared spectra? Provide a detailed analysis using group theory to predict and explain the observed spectral features of a given molecule.

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

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How does the substitution of different ligands affect the electronic and magnetic properties of transition metal complexes?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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How does the study of quantum coherence and entanglement in molecular and nanoscale systems impact the development and design of efficient energy storage devices and sensors?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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How does the study of photochemistry and photophysics of molecules and materials contribute to the development of more efficient and sustainable energy sources?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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1 answer 23 views

How does the study of electron transfer processes and redox reactions impact the design of new battery technologies?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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1 answer 35 views

How does the structure of a transition metal complex affect its electronic and magnetic properties, and how can these properties be predicted using quantum chemistry calculations?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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1 answer 29 views

How does the structure and composition of metal-organic frameworks affect their electronic and magnetic properties, and how can quantum chemistry be used to predict and analyze these properties?

asked Feb 26 in Quantum Chemistry by TheScientist (138k points)

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