Recent questions in Computational Chemistry

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How can ab initio calculations be used to study the photodynamics of molecules in excited states?

asked Jan 30 in Computational Chemistry by WilburnMcCor (1.8k points)

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1 answer 146 views

How does the application of ab initio calculations help in determining the electronic structure and molecular properties of small molecules such as H2, O2, and N2, and what are the practical applications of these calculations in the field of chemistry?

asked Jan 30 in Computational Chemistry by BradyFlo6479 (2.5k points)

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How can the computational chemistry technique of ab initio calculations be used to predict the excited state dynamics in complex molecules and materials?

asked Jan 30 in Computational Chemistry by BradConger9 (1.8k points)

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1 answer 163 views

How can ab initio calculations be used to predict the excited state dynamics of a molecule and provide insights into its photochemical properties?

asked Jan 30 in Computational Chemistry by DarioLoftin2 (1.7k points)

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1 answer 111 views

How can Ab initio calculations of molecular properties be used to predict the behavior of a given chemical compound in various chemical reactions and environments?

asked Jan 30 in Computational Chemistry by RosarioUsher (2.0k points)

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1 answer 123 views

How can ab initio calculations of excited state dynamics be used to predict the behavior of molecules in photochemical reactions?

asked Jan 30 in Computational Chemistry by ElsieBidmead (2.1k points)

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1 answer 144 views

Using ab initio calculations, determine the dipole moment of water (H2O) molecule and compare it with the experimental value.

asked Jan 30 in Computational Chemistry by SherrylP401 (2.4k points)

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1 answer 156 views

How does the ab initio calculated dipole moment of water compare to the experimental value?

asked Jan 30 in Computational Chemistry by AveryJoris20 (2.0k points)

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1 answer 141 views

What is the dipole moment of a water molecule according to ab initio calculations, and how does it compare to the experimentally measured dipole moment?

asked Jan 30 in Computational Chemistry by YOKIva496594 (2.6k points)

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1 answer 123 views

What is the relationship between the bond length and bond energy of a hydrogen molecule based on ab initio calculations?

asked Jan 30 in Computational Chemistry by ShelaSpriggs (2.0k points)

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1 answer 150 views

How does a computational study of enzyme catalysis help in understanding the reaction mechanism and active site conformation of enzymes?

asked Jan 30 in Computational Chemistry by ThaliaSheil (2.0k points)

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1 answer 139 views

How does a change in the number of electrons affect the dipole moment of a molecule as predicted by ab initio calculations?

asked Jan 30 in Computational Chemistry by ZellaSeamon3 (1.6k points)

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1 answer 146 views

How does a change in temperature affect the folding behavior of a specific protein using molecular dynamics simulations in computational chemistry?

asked Jan 30 in Computational Chemistry by DUPMathias4 (2.1k points)

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1 answer 95 views

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 EmmettVerdin (2.2k points)

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1 answer 111 views

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 LewisR691771 (1.8k points)

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1 answer 95 views

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 VirgilioAbe5 (1.9k points)

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1 answer 110 views

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 WilburGuerre (2.3k points)

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1 answer 101 views

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 BarneyUyv133 (1.7k points)

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1 answer 103 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 LouiePartrid (1.8k points)

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1 answer 111 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 CIGArmando01 (1.8k points)

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