Recent questions in Computational Chemistry

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What is the Dipole Moment of Nitrogen Molecule Using Ab Initio Calculations?

asked Jan 31 in Computational Chemistry by KellieDefazi (1.8k points)

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1 answer 140 views

What is the dipole moment (in Debye) of water molecule as predicted by ab initio calculations using the Hartree-Fock method with a 6-31++G(d,p) basis set?

asked Jan 31 in Computational Chemistry by AOVFlorrie80 (1.7k points)

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What is the electronic structure and properties of the [Fe(CO)5] complex using ab initio calculations?

asked Jan 31 in Computational Chemistry by TeshaDeuchar (1.9k points)

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1 answer 174 views

How does the size of a gold nanoparticle affect its stability and interaction with water molecules? Perform a molecular dynamics simulation using appropriate software to investigate the behavior of gold nanoparticles of varying sizes in water. Analyze your results to determine the correlation between nanoparticle size and stability, and provide an explanation for any observed trends.

asked Jan 31 in Computational Chemistry by AlineBacon1 (1.5k points)

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1 answer 148 views

What is the energy difference between the ground state and the first excited state of a molecule of benzene, calculated using time-dependent density functional theory (TD-DFT)?

asked Jan 31 in Computational Chemistry by CecileODrisc (1.9k points)

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1 answer 166 views

How does the binding affinity between a protein and its ligand change with varying pH levels? Use molecular dynamics simulations to analyze the interaction and observe any structural changes.

asked Jan 31 in Computational Chemistry by ElmoMcColl39 (1.7k points)

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1 answer 138 views

What is the effect of temperature on the binding affinity of a specific protein-ligand complex? Use molecular dynamics simulations to study the binding energy and stability of the complex at different temperatures.

asked Jan 31 in Computational Chemistry by KenOlvera57 (2.1k points)

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1 answer 143 views

How does the change in molecular geometry affect the electronic properties and the charge distribution of a given molecule? Use ab initio calculations to calculate the molecular properties of a selected molecule at different geometries and analyze the resulting data.

asked Jan 31 in Computational Chemistry by YvonneRausch (2.0k points)

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1 answer 152 views

What is the rate constant for non-radiative deactivation of the excited state of a given small organic molecule, as determined by ab initio calculations?

asked Jan 31 in Computational Chemistry by EnriqueJ252 (1.7k points)

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1 answer 88 views

What is the effect of temperature on the rate of a gas-phase reaction, AB → A + B, using Monte Carlo simulations and considering the collision energy of the reactants?

asked Jan 31 in Computational Chemistry by TatianaSteil (2.3k points)

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1 answer 145 views

What is the rate-determining step in the Diels-Alder reaction between maleic anhydride and 1,3-butadiene using quantum chemical calculations?

asked Jan 31 in Computational Chemistry by DorieEverson (2.0k points)

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1 answer 174 views

What is the effect of temperature on the stability of lipid bilayers using all-atom molecular dynamics simulations?

asked Jan 31 in Computational Chemistry by Lourdes26529 (2.1k points)

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1 answer 160 views

What is the effect of temperature on the rate of gas-phase reaction between hydrogen and oxygen using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by MalloryMarco (1.3k points)

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1 answer 169 views

What is the effect of temperature on the order parameters of a liquid crystal using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by WilburnMcCor (1.8k points)

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1 answer 150 views

How does the temperature affect the reaction rate of methane and oxygen gas undergoing a gas-phase reaction to form carbon dioxide and water? Use Monte Carlo simulations to determine the energy barriers and activation energies at different temperatures and predict the effect of temperature on the reaction rate.

asked Jan 31 in Computational Chemistry by Eusebia94K98 (2.2k points)

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1 answer 144 views

What is the effect of temperature on the phase transition of water from liquid to solid using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by OctavioDyaso (2.3k points)

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1 answer 129 views

What is the effect of a particular catalyst's surface defects on its catalytic activity for a specific chemical reaction, as predicted by density functional theory calculations?

asked Jan 31 in Computational Chemistry by JeffreyCone5 (1.7k points)

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1 answer 136 views

How does changing the temperature affect the rate of gas-phase reaction between methane and oxygen using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by Shelia708886 (2.1k points)

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1 answer 167 views

How does the bond length between two hydrogen atoms change as the distance between them increases from 0.5 Å to 2.0 Å, as determined by ab initio calculations of molecular properties using a specific quantum chemical method?

asked Jan 31 in Computational Chemistry by Alejandra79W (1.9k points)

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1 answer 154 views

What is the effect of different functional groups on the surface properties of a graphene sheet using Density functional theory calculations?

asked Jan 31 in Computational Chemistry by LaureneMcAle (1.8k points)

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