Recent questions in Computational Chemistry

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What is the effect of adding a methyl group to a benzene ring on its electronic transport properties, as predicted by density functional theory calculations, and how does this relate to its potential use in organic electronic devices?

asked 6 days ago in Computational Chemistry by GrantBucher (230 points)

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How does the computation of electronic properties in ab initio calculations of molecules differ from semi-empirical and empirical methods, and how can it be used to predict the properties of a given molecule?

asked 6 days ago in Computational Chemistry by StaceyAlbino (550 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 measured value?

asked 6 days ago in Computational Chemistry by Antoine06Y67 (570 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 6 days ago in Computational Chemistry by DewayneMendo (310 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 6 days ago in Computational Chemistry by AngusUmbagai (590 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 6 days ago in Computational Chemistry by BuddyKing504 (370 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 6 days ago in Computational Chemistry by GarrettPhelp (370 points)

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

asked 6 days ago in Computational Chemistry by SeleneGaby65 (320 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 6 days ago in Computational Chemistry by RoxanaForde (410 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 6 days ago in Computational Chemistry by Fannie707407 (330 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 6 days ago in Computational Chemistry by DorieKyle916 (610 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 6 days ago in Computational Chemistry by GailWorthing (710 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 6 days ago in Computational Chemistry by LeomaMcGuiga (530 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 6 days ago in Computational Chemistry by HarrietBowke (390 points)

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

asked 6 days ago in Computational Chemistry by Holly81G1945 (610 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 6 days ago in Computational Chemistry by HugoHogg5769 (430 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 6 days ago in Computational Chemistry by BDLMichaela (370 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 6 days ago in Computational Chemistry by YWYElizbeth9 (810 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 6 days ago in Computational Chemistry by ForrestFine0 (550 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 6 days ago in Computational Chemistry by MiguelBertra (370 points)

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