Recent questions in Computational Chemistry

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How does the temperature affect the conformational behavior of a polymer chain in a Monte Carlo simulation?

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

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How does the temperature of the system affect the outcomes of Monte Carlo simulations of gas-phase reactions?

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

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How does the temperature affect the rate of a gas-phase reaction, and how can Monte Carlo simulations be used to study the reaction at different temperatures?

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

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How does the temperature affect the rate constant for the gas-phase reaction between hydrogen and chlorine using Monte Carlo simulations?

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

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How does the temperature affect the phase transition of water using Monte Carlo simulations?

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

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How does the temperature affect the orientational order parameter 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 order parameter 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 surface structure of a metal oxide affect its catalytic activity towards a specific chemical reaction? Use density functional theory calculations to determine the optimal surface structure and composition for maximum catalytic efficiency.

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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How does the surface reactivity of a metallic material change when different functional groups are adsorbed to its surface, as determined by Density Functional Theory calculations?

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of a gold nanoparticle influence its surface plasmon resonance frequency? Use molecular dynamics simulations to investigate the behavior of different sized and shaped gold nanoparticles in a solvent environment.

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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How does the surface morphology affect the mechanical and electronic properties of silver nanoparticles when subjected to external pressure using molecular dynamics simulations?

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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1 answer 83 views

How does the surface composition of a metal oxide catalyst affect its catalytic behavior towards the conversion of methane to methanol, as predicted by density functional theory calculations?

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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1 answer 74 views

How does the surface area of a metal-organic framework affect its ability to adsorb gases? Use computational chemistry modeling techniques to compare the gas adsorption capacities of three different metal-organic frameworks with varying surface areas.

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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1 answer 80 views

How does the structure of zeolites affect their adsorption properties? Use computational chemistry methods to investigate the adsorption of a particular molecule on different zeolite structures and predict the optimal structure for adsorption.

asked Feb 26 in Computational Chemistry by TheScientist (138k points)

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How do the structural and electronic properties of zeolites influence their catalytic activity in hydrocarbon conversion reactions, and how can this information be used to design more efficient catalysts using computational chemistry approaches?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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What is the strength of the non-covalent interaction between a water molecule and a hydrogen fluoride molecule, according to quantum chemical calculations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the strength of the non-covalent interaction between a cation and an anion in a salt bridge vary with the size of the ions, as calculated using quantum chemical methods?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the strength of hydrogen bonding between water molecules vary at different temperatures? Use quantum chemical calculations to determine the changes in bonding energy and intermolecular distance as water is heated from 0°C to 100°C.

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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1 answer 74 views

What are the factors affecting the strength of hydrogen bonding between a water molecule and a nitrogen molecule, based on quantum chemical calculations of non-covalent interactions?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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1 answer 82 views

What is the effect of varying the distance between the atoms in a hydrogen bond on the strength of the interaction, as determined through quantum chemical calculations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

Recent questions in Computational Chemistry

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