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Recent questions and answers 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?
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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?
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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?
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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?
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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?
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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.
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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.
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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?
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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?
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Computational Chemistry
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How can the use of Ab initio calculations improve our understanding of excited state dynamics in chemical reactions?
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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?
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Computational Chemistry
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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?
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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?
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Computational Chemistry
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How does the average chain length and chain flexibility affect the thermodynamic behavior of polyethylene using Monte Carlo simulations?
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How does the temperature affect the structure and behavior of a lipid bilayer membrane in molecular dynamics simulations?
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Computational Chemistry
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How does the temperature affect the orientational order of liquid crystals as predicted by Monte Carlo simulations?
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How does the temperature affect the self-organization and structure of phospholipid bilayers in molecular dynamics simulations?
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How does the temperature affect the phase transition behavior of a liquid crystal using Monte Carlo simulations?
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How does the temperature affect the nematic ordering of a liquid crystal sample simulated through Monte Carlo simulations?
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Feb 28
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Computational Chemistry
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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?
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Recent questions and answers in Computational Chemistry
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