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The energy parameters M, V, and U β correspond to the coupling between electronic and vibrational degrees of freedom on the molecule (electron-vibration coupling), the exciton-plasmon coupling, and the coupling between the molecular vibrational mode and a phonon mode in the thermal phonon bath.
Although the resolution is not as high as for pure rotational and vibrational spectra, it is possible to examine electronic and vibrational states whose populations are too low to be observed by these methods.
Both electronic and vibrational degrees of freedom are considered.
We thoroughly characterize our models by computing structural, electronic and vibrational properties.
The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties.
Electron diffraction reveals how organic molecules excited by light release energy through a series of structural changes induced by electronic and vibrational motions.
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Elastic, strength, electronic properties and vibrational spectra of Ar@C60 and Kr@C60 (Ih) in their ground electronic state (X 1Ag) were investigated with density functional theory at B3PW91/6-31G levia via structure distortions.
Electronic structures and vibrational modes are calculated employing DFT.
The primary data types were 3D chemical structure, electronic structure, and vibrational modes on the web and desktop.
Decomposition of the molar excess heat capacity CEp,m into electronic, magnetic and vibrational contributions yields the largest absolute values for CEmag,m.
We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies.
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