Recent questions in Computational Chemistry

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Here is a precise problem for the student to solve:Using ab initio calculations, determine the electronic structure and energetics of a transition metal complex, specifically a ruthenium-based complex with ligands consisting of two bipyridine molecules and one 2,2'-bipyridine-4,4'-dicarboxylic acid molecule. Compare the calculated properties to experimental data and discuss the accuracy of the theoretical approach used.

asked 1 day ago in Computational Chemistry by FidelStarr4 (410 points)

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Given a transition metal complex composed of a central metal ion and a set of ligands, use ab initio calculations to determine the bond lengths, bond angles, and oxidation state of the metal ion. Additionally, calculate the electronic structure of the complex and predict its reactivity towards other molecules.

asked 1 day ago in Computational Chemistry by JaniTinker23 (570 points)

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Determine the electronic structure and binding energy of a ruthenium-based transition metal complex using ab initio calculations, and discuss the potential reactivity of this complex in various chemical environments.

asked 1 day ago in Computational Chemistry by Ursula933014 (410 points)

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Compute the electronic band structure, density of states, and optical properties (absorption spectrum, reflectivity, and refractive index) of a graphene sheet using Density Functional Theory (DFT) calculations. Compare the results with experimental measurements and discuss the discrepancies observed, if any.

asked 2 days ago in Computational Chemistry by NannieSerna1 (210 points)

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How does changing the temperature or pressure affect the properties of a solid-liquid transition in a particular material, as determined by Monte Carlo simulations?

asked 2 days ago in Computational Chemistry by JarrodKnorr7 (430 points)

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How does changing the temperature affect the conformation of a polymer chain in a Monte Carlo simulation?

asked 2 days ago in Computational Chemistry by RainaMcCaule (390 points)

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

asked 2 days ago in Computational Chemistry by HenriettaDul (550 points)

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

asked 2 days ago in Computational Chemistry by MarquitaWyso (610 points)

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How does changing the temperature affect the behavior of a polymer system composed of 1000 chains constructed from styrene monomers, as determined by Monte Carlo simulations, and how can this information be applied to design synthetic polymers with specific properties?

asked 2 days ago in Computational Chemistry by JamisonNoel (670 points)

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How does changing the surface ligands of gold nanoparticles affect their stability and reactivity in aqueous solution, as analyzed through molecular dynamics simulations?

asked 2 days ago in Computational Chemistry by MylesLouden (630 points)

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What is the effect of changing the surface functionalization of gold nanoparticles on their stability and reactivity in water, as predicted by molecular dynamics simulations?

asked 2 days ago in Computational Chemistry by AlexisViera3 (590 points)

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How does changing the size of gold nanoparticles affect their thermodynamic stability when interacting with a solvent molecule? Use molecular dynamics simulations to investigate the differences in stability between nanoparticles with diameters of 5 nm, 10 nm, and 15 nm.

asked 2 days ago in Computational Chemistry by FSBCatharine (470 points)

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How does changing the reaction conditions (e.g. temperature, pressure, solvent) affect the reaction mechanism of a particular chemical reaction? Use quantum chemical calculations to predict the mechanism and compare it to experimental results.

asked 2 days ago in Computational Chemistry by CallumBoynto (370 points)

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What is the effect of changing the molecular structure of a liquid crystal on its thermal properties, such as melting point and heat capacity, as predicted by Monte Carlo simulations?

asked 2 days ago in Computational Chemistry by KatrinSallee (370 points)

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How does changing the geometry of a molecule affect its excited state properties, such as the energy levels and transition probabilities, as predicted by quantum chemical calculations?

asked 2 days ago in Computational Chemistry by LatanyaHux5 (530 points)

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1 answer 45 views

How does changing the functional used for density functional theory calculations affect the predicted electronic properties (such as band gap, work function, and binding energy) of a specific material?

asked 2 days ago in Computational Chemistry by HeribertoBow (490 points)

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How does changing the composition of a catalyst impact the reaction rate of a specific catalytic reaction, as predicted by density functional theory calculations?

asked 5 days ago in Computational Chemistry by MeredithBren (290 points)

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How do changes in the electronic structure of an enzyme’s active site affect its catalytic activity in the reaction of interest? Use computational tools to investigate the specific changes that occur in the active site of an enzyme and determine the resulting effects on the reaction mechanism.

asked 5 days ago in Computational Chemistry by KFIMitzi3101 (530 points)

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How do changes in temperature affect the structure and dynamics of a lipid bilayer membrane? Use molecular dynamics simulations to investigate the changes in lipid bilayer properties as temperature increases or decreases.

asked 5 days ago in Computational Chemistry by AndersonCott (330 points)

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How do changes in temperature affect the folding and stability of a specific protein structure? Use molecular dynamics simulations to analyze the role of temperature in the folding pathway and identify key structural changes that occur under different temperature conditions.

asked 5 days ago in Computational Chemistry by ArlenAbt9111 (390 points)

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