Recent questions in Quantum Chemistry

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How does the prediction of electronic and magnetic properties of molecular magnets vary with changing molecular structures?

asked Feb 22 in Quantum Chemistry by MVCJohnnie50 (2.1k points)

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1 answer 55 views

How does the prediction of electronic and magnetic properties of molecular magnets help in designing new materials for data storage and communication technologies?

asked Feb 22 in Quantum Chemistry by TrudiMarron (1.6k points)

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1 answer 27 views

How does the prediction of electronic and magnetic properties of metal-organic frameworks vary with changes in structural parameters like metal ions, ligands, and pore sizes?

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

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1 answer 36 views

How does the prediction of chemical reactivity and selectivity using quantum chemistry methods aid in the design of new drugs with specific target molecules?

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

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1 answer 28 views

How does the prediction of chemical reactivity and selectivity aid in the design of new drugs for a specific disease target?

asked Feb 22 in Quantum Chemistry by OrvalLasley3 (2.1k points)

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1 answer 30 views

How does the prediction of chemical reactivity and selectivity help in designing more efficient and selective chemical reactions?

asked Feb 22 in Quantum Chemistry by ChristelIdr7 (1.7k points)

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1 answer 25 views

How does the prediction of chemical reactivity and selectivity differ in traditional computational chemistry methods versus quantum chemistry methods?

asked Feb 22 in Quantum Chemistry by ElvaL9406057 (2.3k points)

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1 answer 27 views

How does the prediction of chemical reactivity and selectivity in quantum chemistry help in designing new drugs with higher efficacy and fewer side effects?

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

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1 answer 34 views

How does the prediction of chemical reactivity and selectivity in a reaction help in designing new drugs with better efficacy and fewer side effects?

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

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1 answer 29 views

How does the prediction of chemical reactivity and selectivity using quantum chemistry methods differ from empirical methods and what are the advantages and limitations of each approach?

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

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1 answer 40 views

How does the prediction of catalytic activity and selectivity using quantum chemistry methods differ for different types of catalysts and reactions, and what factors contribute to the accuracy of these predictions?

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

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1 answer 37 views

What is the predicted bond angle in a water molecule using the Valence Shell Electron Pair Repulsion (VSEPR) theory, and how does it compare to the actual bond angle?

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

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1 answer 34 views

How does the polarity of a solvent affect the strength of intermolecular interactions between molecules in a solution?

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

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1 answer 26 views

What is the mechanism behind the photo-induced isomerization of [Ru(bpy)3]2+ (tris(bipyridine)ruthenium(II)) and why does the process occur rapidly in solution but slowly in solid state?

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

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1 answer 36 views

How does the phenomenon of entanglement affect the behavior of electrons in molecular systems and how can we use quantum coherence to control the electronic properties of nanoscale materials?

asked Feb 22 in Quantum Chemistry by AdaBethel250 (2.0k points)

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1 answer 33 views

How does the orientation of magnetic fields affect the electronic properties of topological materials such as graphene?

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

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1 answer 26 views

How does the orientation and arrangement of atoms in a molecule affect its electrical conductivity and charge transport properties in nanoscale systems, and how can this be studied using quantum transport models?

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

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1 answer 30 views

What is the relationship between the optical properties of molecules and their electronic excited states, and how can these properties be calculated using quantum chemistry methods? Provide specific examples of molecules and their electronic transitions.

asked Feb 21 in Quantum Chemistry by KatjaQuinone (2.1k points)

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1 answer 33 views

What is the rate constant for the one-electron reduction of oxygen in aqueous solution at pH=7, and how does this rate constant change with pH?

asked Feb 21 in Quantum Chemistry by YvonneRausch (2.0k points)

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1 answer 34 views

How does the number of valence electrons affect the electronic and magnetic properties of topological materials?

asked Feb 21 in Quantum Chemistry by MaeBuchanan (1.7k points)

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