Recent questions in Computational Chemistry

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Calculate the dipole moment of carbon dioxide (CO2) molecule using ab initio calculations at the HF/6-311+G(d,p) level of theory. How does it compare to the experimentally measured dipole moment value? Explain the reason for any differences observed.

asked Jan 23 in Computational Chemistry by KiaLarios92 (380 points)

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Calculate the binding energy of a hydrogen molecule and a helium atom in their ground state using Quantum chemical calculations of non-covalent interactions. What is the strength of the interaction between these two species?

asked Jan 23 in Computational Chemistry by AnnmarieMcCl (530 points)

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Calculate the band gap energy (in eV) of a crystal using density functional theory calculations. Given the crystal's lattice parameters and the positions of its atoms, determine its electronic properties and predict whether it is likely to be an insulator, semiconductor, or conductor.

asked Jan 23 in Computational Chemistry by FlynnO086966 (350 points)

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Calculate the activation energy for the reaction between methane and oxygen to form carbon dioxide and water using density functional theory calculations.

asked Jan 23 in Computational Chemistry by Pat164514426 (530 points)

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Calculate the activation energy and reaction rate constant for the formation of hydrogen gas from the reaction of molecular hydrogen with atomic hydrogen using quantum chemical calculations.

asked Jan 23 in Computational Chemistry by LucianaFunk2 (330 points)

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1 answer 58 views

Based on our study of Monte Carlo simulations of phase transitions in computational chemistry, calculate the probability of a solid to liquid phase transition at a given temperature for a certain substance using Monte Carlo simulation techniques.

asked Jan 23 in Computational Chemistry by JayFarnell57 (510 points)

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How can computational chemistry be used to design new metal-organic frameworks with optimal properties for carbon capture and storage?

asked Jan 22 in Computational Chemistry by BridgettFait (590 points)

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1 answer 6 views

How can computational chemistry be used to design new metal-organic frameworks with optimal properties for carbon capture and storage?

asked Jan 22 in Computational Chemistry by FrederickaCe (350 points)

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Recent questions in Computational Chemistry

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