Recent questions in Computational Chemistry

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What is the dipole moment of a water molecule, as calculated using Ab initio methods, and how does it compare to the experimentally-determined dipole moment?

asked Jan 30 in Computational Chemistry by JonelleYgj6 (390 points)

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How can ab initio calculations be used to predict the excited state energy levels and lifetimes of certain organic molecules? And what are the factors that affect the accuracy of these predictions?

asked Jan 30 in Computational Chemistry by KeeshaSwaffo (250 points)

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How can ab initio calculations be used to accurately predict the excited state dynamics of molecules in various solvents?

asked Jan 30 in Computational Chemistry by MeiCage1873 (510 points)

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How can we use ab initio calculations to predict the excited state dynamics of a molecule and identify the potential energy surfaces involved in the relaxation of the excited state back to the ground state?

asked Jan 30 in Computational Chemistry by MarjorieKeit (290 points)

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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 DwayneBoatma (510 points)

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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 ErmaLampe936 (310 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 Wendell4581 (470 points)

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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 Nate50Q22179 (230 points)

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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 CharleyB0377 (310 points)

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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 LonBaskett07 (330 points)

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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 AutumnGreave (290 points)

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

asked Jan 30 in Computational Chemistry by RileyBethune (290 points)

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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 Ouida70D5198 (350 points)

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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 KristanWinne (460 points)

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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 FEJZachery9 (370 points)

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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 LoydVoyles80 (350 points)

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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 BobBurdett76 (270 points)

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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 CleoKreitmay (460 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 Odell18T7980 (310 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 SangEjc74992 (450 points)

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