Recent questions in Computational Chemistry

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How does the pore size of a metal-organic framework affect its ability to absorb carbon dioxide molecules? Use computational studies to compare the adsorption capacity of three different metal-organic frameworks with varying pore sizes.

asked Feb 22 in Computational Chemistry by IsabelleTitu (1.8k points)

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1 answer 98 views

How does the pore size and shape of zeolites affect their catalytic activity in the cracking of hydrocarbons? Use computational methods to predict the optimal pore size and shape for maximizing catalytic activity for a particular hydrocarbon.

asked Feb 22 in Computational Chemistry by DeanneMack98 (2.1k points)

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How does the pore size and shape of zeolites affect their catalytic activity in the conversion of methanol to gasoline? Use computational chemistry methods to determine the most effective zeolite catalyst for this process.

asked Feb 22 in Computational Chemistry by WaldoBeak339 (2.2k points)

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1 answer 81 views

How does the pore geometry of zeolite structures affect the diffusion rates of different molecules (such as water, methane, and oxygen) through the material, as predicted by computational modeling?

asked Feb 22 in Computational Chemistry by NickEverett (1.6k points)

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How does the temperature and pressure affect the phase transition of water from liquid to gas as modeled through Monte Carlo simulations?

asked Feb 22 in Computational Chemistry by OctavioCarva (2.0k points)

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1 answer 81 views

How does the size, shape, and surface characteristics of mesogenic particles affect the phase behavior of liquid crystals in Monte Carlo simulations?

asked Feb 22 in Computational Chemistry by JewelSchaffe (1.8k points)

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How does temperature affect the phase behavior of a liquid crystal mixture composed of nematic and smectic phases, as determined by Monte Carlo simulations?

asked Feb 22 in Computational Chemistry by AbbieGladden (2.1k points)

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1 answer 73 views

What is the effect of particle size on the surface structure and reactivity of copper nanoparticles?

asked Feb 22 in Computational Chemistry by PDQJenifer7 (2.0k points)

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1 answer 84 views

How does the oxidation state of a transition metal ion affect the geometry and electronic structure of its complex as determined by ab initio calculations?

asked Feb 22 in Computational Chemistry by ClaritaTrive (2.4k points)

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1 answer 80 views

How does the orientational order of liquid crystal molecules change with temperature as determined by Monte Carlo simulations?

asked Feb 22 in Computational Chemistry by BeatriceJ11 (2.0k points)

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What is the optimum Si/Al ratio needed for the catalytic cracking of hydrocarbons in zeolites using computational chemistry techniques?

asked Feb 22 in Computational Chemistry by AgnesXyg5256 (2.0k points)

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What is the optimal simulation time for a Monte Carlo simulation of a liquid crystal system using a specific force field? How does the choice of force field affect the optimal simulation time?

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

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1 answer 83 views

How does the number and position of water molecules at the interface of DNA-protein interactions affect the stability of the complex structure in molecular dynamics simulations?

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

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What is the most stable geometric structure and electronic configuration of a Fe(CO)5 complex molecule as predicted by ab initio calculations?

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

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What is the most stable geometric configuration for a [Fe(CN)6]^-4 ion using ab initio calculations, and how does the presence of a co-ligand, such as H2O or NH3, affect the stability and reactivity of the complex?

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

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1 answer 81 views

What is the most probable product of the gas-phase reaction between methane and chlorine initiated by ultraviolet radiation? Use Monte Carlo simulations to predict the ratio of products formed under different conditions of temperature and pressure.

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

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1 answer 30 views

What is the most probable mechanism of gas-phase reaction between hydrogen and oxygen using Monte Carlo simulation?

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

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1 answer 97 views

What are the most efficient computational methods to study the structural and chemical properties of zeolites, and how do these techniques help in predicting the catalytic activity of these materials?

asked Feb 21 in Computational Chemistry by AveryJoris20 (2.0k points)

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1 answer 92 views

What is the most effective way to model the behavior of long-chain polymers using Monte Carlo simulations and how can this be used to predict the physical properties of polymer systems?

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

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1 answer 86 views

What is the most effective way to inhibit the interaction between two specific proteins using molecular docking studies?

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

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