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R. Allsopp

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Open access Oct 2026

Two-Dimensional Correlation of Quantum-Mechanical Infrared Spectra Reveals Order of Vibrational-Mode Positions and Predicts Classical RMSD Structural Descriptor

Quantum mechanics (QM) provides the fundamental basis for an in silico (computational) analogue to infrared (IR) spectroscopy. Quantum-chemical vibrational analysis, as used here with the normal-mode approximation, provides an approximate description of molecular vibrations and yields calculated vibrational transitio...

R. Allsopp, C. Meuse · 0 citations

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