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How does the electronic band structure of a material change as the lattice parameters are varied using density functional theory?

asked Feb 20 in Computational Chemistry by Benedict1233 (1.9k points)

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What is the mechanism of the Hofmann Elimination reaction with primary amines, and how does it differ from the E2 mechanism? Provide an example of each mechanism and explain the differences in the products.

asked Feb 20 in Organic Chemistry by TorySelwyn2 (2.1k points)

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What is the mechanism of the Hofmann degradation reaction of amides, and how does it differ from other amide hydrolysis reactions?

asked Feb 20 in Organic Chemistry by TajSanford4 (2.2k points)

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What is the reaction mechanism for the formation of water from hydrogen gas and oxygen gas? Use quantum chemical calculations to determine the energy profile of the reaction and identify the transition state.

asked Feb 20 in Computational Chemistry by KarolinBroth (1.5k points)

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How do the excited state dynamics of a molecule differ from its ground state, and how can these differences be studied and quantified through ab initio calculations?

asked Feb 20 in Computational Chemistry by TroyPurton77 (1.9k points)

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What is the effect of the electronic and steric properties of a ligand on the rate of substitution in a coordination complex?

asked Feb 20 in Coordination Chemistry by BarbraTorr0 (1.7k points)

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How has the history and evolution of chemistry contributed to our current understanding of the properties and behavior of elements, and how can this knowledge be applied in modern chemistry research and industry?

asked Feb 20 in Chemical education by ElviaM111599 (1.4k points)

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What is the effect of different additives and processing techniques on the environmental impact of polymer-based packaging materials?

asked Feb 20 in Polymer Chemistry by PalmaYuille (2.1k points)

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How has the history and evolution of chemistry contributed to our current understanding of the periodic table and its elements?

asked Feb 20 in Chemical education by GrettaKavel6 (2.2k points)

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How does the folding pattern of a protein affect its function in the human body, and how do changes in the protein's environment impact its folding ability and ultimately its functionality?

asked Feb 20 in BioChemistry by ReinaldoBull (2.2k points)

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What is the hybridization of the carbon atom in methane (CH4)?

asked Feb 20 in Chemical bonding by HeidiElmslie (1.8k points)

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How does the geometry of metallofullerenes and metalloclusters affect their reactivity with different ligands?

asked Feb 20 in Coordination Chemistry by Margene00368 (1.8k points)

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How does the excitation of molecules and materials by light result in the absorption or emission of photons at specific wavelengths, and what are the quantum mechanics principles behind it, in the context of photochemistry and photophysics?

asked Feb 20 in Quantum Chemistry by Candida6637 (1.6k points)

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What is the enthalpy of formation of carbon dioxide (CO2) if the enthalpies of formation for carbon (C) and oxygen (O2) are -94 kJ/mol and 0 kJ/mol, respectively?

asked Feb 20 in ThermoChemistry by RamiroShockl (2.3k points)

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How does the geometry of a molecule affect its electronic structure and the distribution of molecular orbitals?

asked Feb 20 in Quantum Chemistry by SelinaOmar8 (2.0k points)

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How does the electronic transport property (conductivity) of a graphene nanoribbon change as the width of the ribbon is varied, as predicted by density functional theory (DFT) calculations?

asked Feb 20 in Computational Chemistry by JordanChun58 (2.3k points)

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What is the optimal chemical composition and process conditions for the production of a high-yield and cost-effective nitrogen-based fertilizer using the Haber-Bosch process?

asked Feb 20 in Chemical engineering by JoyEdge34400 (2.3k points)

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What is the impact of ligand design on the structural properties and thermal stability of metal-organic frameworks?

asked Feb 20 in Coordination Chemistry by JEAMolly3713 (2.3k points)

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What is the reaction mechanism for the formation of a hemiacetal from an aldehyde and an alcohol in the presence of an acid catalyst?

asked Feb 20 in Organic Chemistry by CollinByrd4 (1.4k points)

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What is the mechanism of the Hofmann Elimination reaction and how does it differ from E1 and E2 reactions? Provide examples of substrates and conditions that favor Hofmann Elimination over E1 or E2 reactions.

asked Feb 20 in Organic Chemistry by WaldoBeak339 (2.2k points)

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