Recent questions in Computational Chemistry

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How does the excited state dynamics of a molecule vary based on the type of solvents used in ab initio calculations?

asked Feb 20 in Computational Chemistry by AudraNowlin6 (2.2k points)

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What is the mechanism for the excited state chemistry of the compound benzene, and how can it be optimized through ab initio calculations?

asked Feb 20 in Computational Chemistry by MorrisMcGahe (1.7k points)

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How does the excitation mechanism of a molecule affect its electronic absorption spectrum, and how can ab initio calculations be used to predict the excited state dynamics of this molecule?

asked Feb 20 in Computational Chemistry by BFFRachelle (1.8k points)

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How does the energy profile of an excited state of a molecule differ from its ground state, and how can we predict the transitions between them using quantum chemical calculations?

asked Feb 20 in Computational Chemistry by ZellaSeamon3 (1.6k points)

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How does the energy of the excited state dynamics of a molecule change as a function of its molecular geometry, and how can ab initio calculations be utilized to predict this behavior?

asked Feb 20 in Computational Chemistry by BrittSalas76 (1.8k points)

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How does the energy of excited state molecules vary as a function of their electronic configuration?

asked Feb 20 in Computational Chemistry by KaitlynRodri (2.0k points)

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How does the energy of an excited state differ from that of the ground state in a molecule and what methods can be used in quantum chemical calculations to determine the energy of excited states?

asked Feb 20 in Computational Chemistry by ShadArchie3 (1.7k 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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How do the electronic structures and properties of transition metal complexes change when different ligands are bound to the metal center, and how can we predict these changes using ab initio computational methods?

asked Feb 20 in Computational Chemistry by TwylaArledge (1.6k points)

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How do the electronic structures and geometries of transition metal complexes affect their reactivity in catalytic reactions, as determined by ab initio calculations?

asked Feb 20 in Computational Chemistry by MylesG22684 (2.1k points)

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How does the electronic structure influence the adsorption behavior of molecules on metal surfaces and what are the implications for catalytic activity in industrial processes, based on density functional theory calculations of surface properties?

asked Feb 20 in Computational Chemistry by AWSReginald (2.2k points)

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How does the electronic structure of a metal catalyst affect the activation energy of a specific reaction, as investigated through density functional theory calculations?

asked Feb 20 in Computational Chemistry by EmelyColton2 (1.6k points)

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How does the electronic structure of a material affect its electrical conductivity, and can this be accurately predicted using density functional theory calculations?

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

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How does the electronic structure of a material vary with changes in its chemical composition? Use density functional theory calculations to explain the changes in electronic properties of a series of materials with varying compositions.

asked Feb 20 in Computational Chemistry by Bev611336790 (1.8k points)

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How does the electronic structure of a host molecule affect the binding selectivity and binding strength of guest molecules in supramolecular assemblies?

asked Feb 20 in Computational Chemistry by VenusU65079 (1.8k points)

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What is the electronic structure of a chromium tricarbonyl complex and how does it compare to the electronic structure of a similar iron tricarbonyl complex, as determined by ab initio calculations?

asked Feb 20 in Computational Chemistry by ClementMackr (2.5k points)

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How do the electronic properties of a material change with different chemical functionalization techniques and how can those changes be accurately predicted using density functional theory calculations?

asked Feb 20 in Computational Chemistry by LucieGriego4 (2.1k points)

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How do the electronic properties of a material change when different functional forms are used in density functional theory (DFT) calculations?

asked Feb 20 in Computational Chemistry by AlexK0785479 (1.8k points)

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How does the electronic conductivity of graphene change with doping concentration under an applied electric field, as predicted by density functional theory calculations?

asked Feb 20 in Computational Chemistry by StaceyHoddle (2.0k points)

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How does the electronic band structure of graphene change with varying levels of doping using density functional theory calculations?

asked Feb 20 in Computational Chemistry by BarrettGriff (2.0k points)

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