Publication

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

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, , ,

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

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The fundamental concept of light–matter interaction is routinely realized by coupling the quantized electric field in a cavity to the dipole moment of a real or an artificial atom. A recent proposal1,2, motivated by the prospect of overcoming the decoherin ...

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, , ,

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

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Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

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