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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 measured value?

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

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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 OtiliaBancro (1.5k 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 AidanSewell2 (1.9k 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 KenOlvera57 (2.1k 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 JoyEdge34400 (2.3k 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 WilburnMcCor (1.8k 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 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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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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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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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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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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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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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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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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What is the predicted bond angle in a water molecule based on its molecular geometry and electron pair geometry, and how does it differ from the ideal bond angle?

asked Jan 30 in Chemical bonding by EleanorNabor (1.9k points)

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What is the molecular structure and bonding in a water molecule and how do they contribute to the molecule's various properties, such as its polarity and ability to form hydrogen bonds with other molecules?

asked Jan 30 in Chemical education by Alexis87J090 (1.6k points)

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1 answer 106 views

What is the expected reactivity of a transition metal that has a completely filled d-subshell and an empty s-subshell? How does this reactivity compare to a transition metal that has a partially filled d-subshell and an empty s-subshell?

asked Jan 30 in Inorganic Chemistry by AddieFrayne (1.7k points)

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Design a supramolecular assembly using non-covalent interactions that could potentially be used for drug delivery and explain how it can be achieved through self-assembly techniques in physical chemistry.

asked Jan 30 in Physical Chemistry by FrancescaTor (2.0k points)

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1 answer 76 views

What is a suitable protecting group for the hydroxyl group in the synthesis of a compound that also has an amine functional group? How would you remove this protecting group under mild conditions and verify the presence of the hydroxyl group in the final product?

asked Jan 30 in Organic Chemistry by Lionel426684 (2.1k points)

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