Recent questions in Quantum Chemistry

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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 MilfordFlore (2.0k points)

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1 answer 37 views

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 NilaBody107 (1.7k 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 Diana66S829 (1.6k points)

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How can we predict the chemical reactivity and selectivity of a molecule using quantum chemical calculations?

asked Feb 14 in Quantum Chemistry by ChastityHoll (1.8k points)

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How can we predict the catalytic activity and selectivity of a nanoparticle catalyst in a particular chemical reaction using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by UteKqe974841 (1.9k points)

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How can we predict the catalytic activity and selectivity of a molecule using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AmeliaCuella (1.8k points)

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How can we predict the catalytic activity and selectivity of a given molecule or catalyst using quantum chemistry methods such as density functional theory (DFT) and molecular orbital theory (MOT)?

asked Feb 14 in Quantum Chemistry by MargueriteSl (1.9k points)

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How can we predict the catalytic activity and selectivity of a given catalyst using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AdrianProsse (2.2k points)

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How can we predict the catalytic activity and selectivity of a given catalyst for a specific chemical reaction using quantum chemistry calculations?

asked Feb 14 in Quantum Chemistry by AmandaRku513 (1.8k points)

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How can we predict and understand the electronic and magnetic properties of topological materials using quantum chemical calculations and analysis?

asked Feb 14 in Quantum Chemistry by Annett65L392 (2.1k points)

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What is the mechanism of photoisomerization for a specific molecule and how does it lead to changes in its photophysical and photochemical properties?

asked Feb 14 in Quantum Chemistry by TillyBbd3251 (2.3k points)

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How does the electronic structure of perovskite materials impact their optical properties, and how can quantum chemistry calculations be used to predict these properties?

asked Feb 14 in Quantum Chemistry by KaylaTibbett (1.9k points)

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What is the molecular geometry and the approximate bond angles of the ozone molecule (O3)?

asked Feb 14 in Quantum Chemistry by HarryHodgkin (2.2k points)

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What is the electronic structure and bonding model of the nitrogen dioxide (NO2) molecule, and how is this reflected in the molecular orbital diagram and spectroscopic properties of NO2?

asked Feb 14 in Quantum Chemistry by BradlySyr093 (1.8k points)

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How does the molecular orbital theory explain the electronic structure and bonding in diatomic molecules, specifically in the case of H2 and N2?

asked Feb 13 in Quantum Chemistry by Valeria1137 (1.9k points)

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How does the molecular geometry of a molecule impact its electronic structure, and how can this be calculated using molecular orbital theory?

asked Feb 13 in Quantum Chemistry by MaggieTrujil (1.6k points)

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1 answer 39 views

How does molecular dynamics affect the rate and efficiency of energy transfer between molecules in a chemical reaction, and what is the impact on reaction kinetics?

asked Feb 13 in Quantum Chemistry by DanaValentin (1.5k points)

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1 answer 35 views

What is the molecular vibrational frequency and infrared spectrum of methane (CH4) at a temperature of 298 K using the harmonic oscillator approximation?

asked Feb 13 in Quantum Chemistry by KraigQsr2950 (1.9k points)

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1 answer 47 views

What is the electronic structure of methane (CH4) and what are the molecular orbitals involved in its formation, as determined by quantum mechanical calculations?

asked Feb 13 in Quantum Chemistry by RosalineRigg (1.9k points)

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1 answer 53 views

What is the value of magnetic susceptibility of oxygen molecule and how does it compare to that of carbon dioxide?

asked Feb 13 in Quantum Chemistry by SommerBartos (1.8k points)

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