Recent questions in Computational Chemistry

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How does the electronic band structure of a metal change under different strain conditions, as predicted by density functional theory calculations?

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

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How does the electronic band structure of a material change with varying external pressure, as predicted by density functional theory calculations?

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

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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 electronic band structure of a graphene sheet using density functional theory calculations?

asked Feb 20 in Computational Chemistry by TVMBeulah703 (2.4k points)

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What is the electronic band structure of a graphene sheet using density functional theory calculations and how does it compare to the experimental results?

asked Feb 20 in Computational Chemistry by LorrineA1626 (1.6k points)

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What are the effects of solvent viscosity on the folding/unfolding dynamics of a particular protein using molecular dynamics simulations?

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

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What is the effect of varying the size and shape of a catalytic active site on the energy barrier of a specific catalytic reaction using Density functional theory calculations?

asked Feb 20 in Computational Chemistry by AgnesKkk964 (1.9k points)

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What is the effect of varying temperature on the lateral diffusion of lipids in a lipid bilayer as observed through molecular dynamics simulations?

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

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What is the effect of varying temperature on the binding affinity between a protein and ligand in a protein-ligand complex as observed through molecular dynamics simulations?

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

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What is the effect of varying the salt concentration on the stability of DNA-protein complexes in molecular dynamics simulations?

asked Feb 20 in Computational Chemistry by ColumbusU230 (2.4k points)

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What is the effect of various ligands on the electronic structure and bonding of a transition metal complex, specifically [Fe(CN)$_6$]$^{4-}$, as determined by ab initio calculations?

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

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What is the effect of the size and shape of metal nanoparticles on the catalytic activity of hydrazine decomposition reaction using Density functional theory calculations?

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

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What is the effect of temperature on the phase behavior of a liquid crystal using Monte Carlo simulations? How does the change in temperature impact the order parameter and the structural properties of the liquid crystal?

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

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What is the effect of temperature on the phase behavior of a liquid crystal through Monte Carlo simulations?

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

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What is the effect of temperature on the orientational order parameter of a nematic liquid crystal system, as determined by Monte Carlo simulations?

asked Feb 20 in Computational Chemistry by EmilioNoz268 (1.8k points)

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What is the effect of temperature on the pressure-induced phase transitions in water molecules, as predicted by Monte Carlo simulations?

asked Feb 19 in Computational Chemistry by CelsaTroiano (1.6k points)

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What is the effect of temperature and size on the stability and dynamics of gold nanoparticles using molecular dynamics simulations?

asked Feb 19 in Computational Chemistry by RondaSkeyhil (1.7k points)

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What is the effect of surface coverage on the surface energy of a metal using density functional theory calculations?

asked Feb 19 in Computational Chemistry by KristalDmb02 (1.6k points)

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What is the effect of solvent polarity on the excited state dynamics of a given molecule, as predicted through ab initio calculations?

asked Feb 19 in Computational Chemistry by BettyWalsh4 (2.0k points)

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What is the effect of solvent molecules on the stability and dynamics of the DNA-protein complex during molecular dynamics simulations?

asked Feb 19 in Computational Chemistry by SZVRamon1645 (2.4k points)

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