Recent questions in Computational Chemistry

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How does the calculated band gap of a zinc oxide (ZnO) crystal change when the lattice constant is varied using density functional theory calculations?

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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How does the binding free energy of a specific protein-ligand complex change as the temperature of the system is increased from 298K to 310K, based on molecular dynamics simulations?

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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What is the wavelength of the photon emitted when an electron in a hydrogen atom relaxes from the second excited state to the ground state using quantum chemical calculations of excited states?

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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What is the energy difference between the ground state and the first excited state of a hydrogen atom using quantum chemical calculations?

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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What is the energy difference between the ground state and first excited state of the hydrogen atom using quantum chemical calculations?

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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Using Monte Carlo simulations, analyze the phase transition of water from a liquid to a gas at different pressures and temperatures and determine the critical point at which the two phases become indistinguishable.

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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What is the effect of temperature on the behavior of a polymer chain using Monte Carlo simulations? Analyze the changes in the radius of gyration of the polymer chain as temperature is varied.

asked Mar 1 in Computational Chemistry by TheScientist (138k points)

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How does the variation in force field parameters affect the structure and stability of a DNA-protein complex in molecular dynamics simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the use of different exchange-correlation functionals in density functional theory calculations affect the calculated reaction energies and mechanisms for the catalytic oxidation of methane on transition metal surfaces?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How can the use of Ab initio calculations improve our understanding of excited state dynamics in chemical reactions?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the type of amino acid residues in the binding site of a protein affect its interaction with DNA in molecular dynamics simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the type of amino acid residues in protein binding pockets affect the stability and dynamics of DNA-protein interactions in molecular dynamics simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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What is the time scale for the relaxation of an electronically excited molecule to its ground state in a solvent environment? Can ab initio calculations be used to reliably predict this relaxation time?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the average chain length and chain flexibility affect the thermodynamic behavior of polyethylene using Monte Carlo simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the structure and behavior of a lipid bilayer membrane in molecular dynamics simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the orientational order of liquid crystals as predicted by Monte Carlo simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the self-organization and structure of phospholipid bilayers in molecular dynamics simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the phase transition behavior of a liquid crystal using Monte Carlo simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the nematic ordering of a liquid crystal sample simulated through Monte Carlo simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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How does the temperature affect the order parameter and phase transition of the nematic phase of a liquid crystal system using Monte Carlo simulations?

asked Feb 28 in Computational Chemistry by TheScientist (138k points)

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