Recent questions in Computational Chemistry

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What is the most effective method for studying the structural and electronic properties of zeolite catalysts using computational chemistry techniques?

asked Feb 21 in Computational Chemistry by HildredU3922 (1.9k points)

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How do different simulation parameters (e.g. temperature, pressure, chain length) affect the behavior of polymer systems when using the Monte Carlo simulation method?

asked Feb 21 in Computational Chemistry by StantonPearl (1.8k points)

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How does the Monte Carlo simulation method as applied to gas-phase reactions compare to other computational methods in predicting reaction rates and pathways?

asked Feb 21 in Computational Chemistry by CharlesAlcal (2.0k points)

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How does the Monte Carlo simulation method help to predict the phase transition temperature of a substance accurately?

asked Feb 21 in Computational Chemistry by MiquelPlx868 (2.3k points)

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How does the Monte Carlo simulation method help in understanding the phase transition behavior of a substance at different temperatures and pressures?

asked Feb 21 in Computational Chemistry by IWHJaxon1452 (2.1k points)

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How does the Monte Carlo simulation method assist in the study of phase transitions in a given chemical system? Provide a detailed explanation with examples.

asked Feb 21 in Computational Chemistry by JulianKnetes (2.0k points)

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How does the Monte Carlo simulation method help in predicting the phase transition temperatures of a substance and how does it compare to experimental methods of phase transition temperature determination in computational chemistry?

asked Feb 21 in Computational Chemistry by PhillipPugli (2.1k points)

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How does the molecular weight of a polymer affect its thermodynamic properties as calculated through Monte Carlo simulations?

asked Feb 21 in Computational Chemistry by LynwoodLundg (1.5k points)

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How does the molecular weight of a polymer affect its conformation and thermodynamic properties as observed through Monte Carlo simulations?

asked Feb 21 in Computational Chemistry by HenryWalden (1.6k points)

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How does the molecular structure of lipids affect the behavior of lipid bilayers in molecular dynamics simulations?

asked Feb 21 in Computational Chemistry by ShadArchie3 (1.7k points)

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How does the molecular structure of a material affect its electronic transport properties, and how can this be optimized through Density Functional Theory calculations for potential applications in electronics?

asked Feb 21 in Computational Chemistry by OtisBrumbaug (1.8k points)

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How does the molecular structure of a liquid crystal affect its phase behavior as observed through Monte Carlo simulations?

asked Feb 21 in Computational Chemistry by AmyNowland4 (2.5k points)

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1 answer 88 views

How does the molecular structure of a compound affect its electric dipole moment, and how can it be predicted using ab initio calculations?

asked Feb 21 in Computational Chemistry by KarolinBalse (1.5k points)

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How does the molecular structure and properties of a ligand affect the binding affinity to a specific protein target, as determined by molecular dynamics simulations?

asked Feb 21 in Computational Chemistry by EveStamm873 (2.0k points)

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How does the molecular arrangement affect the supramolecular properties of organic molecules, and what computational methods can be used to simulate and predict these properties accurately?

asked Feb 21 in Computational Chemistry by TimmyCapra21 (2.1k points)

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How does the mechanism of a specific chemical reaction change under different reaction conditions, such as temperature, pressure, and solvent, as predicted by quantum chemical calculations?

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

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1 answer 97 views

How does the lipid composition of a bilayer membrane affect its permeability and fluidity? Use molecular dynamics simulations to investigate the behavior of different lipid compositions under varying temperature and pressure conditions.

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

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1 answer 96 views

How does the length of the polymer chain affect the conformational properties of a polyethylene molecule, as determined by Monte Carlo simulations?

asked Feb 20 in Computational Chemistry by Dannie89E20 (2.0k points)

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1 answer 78 views

How does the length of the fatty acid chains affect the behavior of lipid bilayers in molecular dynamics simulations?

asked Feb 20 in Computational Chemistry by JamaalEnnor6 (1.9k points)

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How does the length of fatty acid chains in a lipid bilayer affect its fluidity, as observed through molecular dynamics simulations?

asked Feb 20 in Computational Chemistry by KatieManzi6 (1.6k points)

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