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How does the density functional theory predict the electronic transport properties of a given material and what factors influence the conductivity of the material?

asked Feb 12 in Computational Chemistry by EloiseGrimm2 (1.9k points)

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What is the density functional theory calculation prediction for the electronic transport properties (conductance and current-voltage curves) of a graphene nanoribbon with zigzag edges, and how does it compare to experimental measurements?

asked Feb 12 in Computational Chemistry by GarnetFjo447 (1.8k points)

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How does the density functional theory calculations of electronic properties of materials change when the applied external electric field increases or decreases? Provide key factors that can affect the accuracy of the electronic property predictions.

asked Feb 12 in Computational Chemistry by RamiroShockl (2.3k points)

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How does the electronic structure of a crystal of gold differ from that of a crystal of silver, as determined using density functional theory calculations?

asked Feb 12 in Computational Chemistry by ClairWaite7 (1.8k points)

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How do the density functional theory calculations predict changes in the surface properties of a metal with the addition of a certain amount of a dopant element?

asked Feb 12 in Computational Chemistry by KatjaQuinone (2.1k points)

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Using Density functional theory calculations, analyze the surface properties of a metallic catalyst and provide a detailed explanation of its reactivity towards hydrogen gas.

asked Feb 12 in Computational Chemistry by DelorasGaise (1.9k points)

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How does the band gap of a semiconductor material change with its doping concentration, as predicted by density functional theory calculations?

asked Feb 12 in Computational Chemistry by BradyFlo6479 (2.5k points)

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How does the electronic structure of a copper atom change when it forms a bond with an oxygen atom using Density Functional Theory calculations?

asked Feb 12 in Computational Chemistry by NilaBody107 (1.7k points)

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How can we utilize density functional theory calculations to determine the surface energy and surface tension of a metal oxide material?

asked Feb 12 in Computational Chemistry by DeloresQ3217 (1.6k points)

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How does the density functional theory calculations explain the catalytic activity of transition metal nanoparticles in the oxygen reduction reaction?

asked Feb 12 in Computational Chemistry by TrevorE07525 (2.2k points)

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What is the effect of decreasing pH on the equilibrium position of a weak acid-base reaction? Provide an example equation to support your answer.

asked Feb 12 in Chemical equilibrium by ArnulfoWall (1.5k points)

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What is the effect of decreasing the pH of a solution containing iron (III) and ammonia on the equilibrium constant for the formation of the complex ion Fe(NH3)6^3+?

asked Feb 12 in Chemical equilibrium by YRPAbe659621 (2.3k points)

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How will decreasing the pH of a redox reaction system containing Fe3+ and SCN- ions, with equilibrium constant Kc = 1.2 x 10^3, affect the equilibrium position of the reaction?

asked Feb 12 in Chemical equilibrium by AlishaGolder (1.9k points)

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How does decreasing the concentration of nitrogen gas in the reaction N2(g) + 3H2(g) ⇌ 2NH3(g) at a constant temperature and pressure affect the equilibrium position?

asked Feb 12 in Chemical equilibrium by LeeAlder0448 (1.5k points)

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How does decreasing the concentration of a reactant affect the equilibrium position of a chemical reaction? Provide a specific example of a reaction and explain how the Le Châtelier's principle applies in this situation.

asked Feb 12 in Chemical equilibrium by DevonHamlett (2.3k points)

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What is the coordination number and geometry of the metal ion in the active site of the metalloenzyme cytochrome c oxidase? How do these affect its function in the electron transport chain?

asked Feb 12 in Coordination Chemistry by Ina75H680861 (2.0k points)

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What is the coordination geometry and oxidation state of the metal ion in the active site of the metalloenzyme cytochrome c oxidase?

asked Feb 12 in Coordination Chemistry by TinaKesler6 (1.9k points)

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What is the coordination geometry and oxidation state of the metal ion in the active site of the metalloenzyme cytochrome c oxidase responsible for the four-electron reduction of O2 to H2O during cellular respiration?

asked Feb 12 in Coordination Chemistry by MarilouBinga (2.4k points)

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What is the coordination geometry and oxidation state of the metal ion in the active site of cytochrome c oxidase, an important metalloenzyme involved in the respiratory process of living organisms?

asked Feb 12 in Coordination Chemistry by RosieBloom03 (1.8k points)

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What is the coordination geometry and oxidation state of the metal ion in the active site of cytochrome c oxidase, a metalloenzyme involved in the electron transport chain? How does this metal ion facilitate the transfer of electrons during respiration?

asked Feb 12 in Coordination Chemistry by BrentonMcQua (1.7k points)

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