Quantum chemical methods can compute the absorption spectra and color of any molecule
Quantum chemical methods are widely and successfully used to compute and interpret the absorption spectra and electronic color properties of various molecular systems.
The retrieved papers provide multiple examples of quantum chemical methods (such as DFT, TD-DFT, and semiclassical expansions) being used successfully to compute and analyze the absorption spectra of different molecules, supporting the claim.
Shaul Mukamel. On the semiclassical calculation of molecular absorption and fluorescence spectra. 1982. https://doi.org/10.1063/1.443638
Demonstrates the direct calculation of molecular absorption spectra using semiclassical expansions.
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Zehle A, Penschke C, Titov E. Molecular excitons in arylazopyrazole aggregates: a quantum chemical study.. 2026. https://doi.org/10.1038/s41598-026-53659-1
Applies quantum chemical calculations to analyze exciton states and absorption spectral shifts in molecular aggregates.
Alanthata Govindan N, Subramani K. Green-Synthesized Carbon Quantum Dots (CQDs): Integrated Spectroscopic and Computational Investigation of Bovine Serum Albumin (BSA) Binding Interaction.. 2026. https://doi.org/10.1021/acsomega.6c02603
Uses DFT and TD-DFT to guide and interpret the UV-visible spectroscopic properties of carbon quantum dots interacting with proteins.
Carravetta V, Söderström J, de Brito AN, Öhrwall G, Ågren H, Rubensson JE, Agåker M, Ekholm V, Tokushima T, Ghosh A, Björneholm O. Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy.. 2026. https://doi.org/10.1021/acs.jpcb.6c01881
Combines ab initio quantum chemistry with spectroscopy to predict X-ray absorption spectra of chemical solutions.
Guan X, Bai H, Zhao J, Wan Y. Preparation and Photophysical Study of Rhodamine-Perylenebisimide Electron Donor-Acceptor Dyad/Triads Containing Flexible Linkers.. 2026. https://doi.org/10.3390/molecules31111859
Combines DFT and TD-DFT calculations with steady-state absorption data to elucidate photophysical dynamics in complex molecular dyads.
Banerjee D, Chakraborty P, Fatima A, Bressan G, Braun EM, Chambrier I, Jones GA, Bull JN, Cammidge AN, Meech SR. Rhodanine to Oxorhodanine Switch Switches Switching Mechanism in a Monomethine Photoswitch.. 2026. https://doi.org/10.1021/acs.jpclett.6c00690
Employs multireference quantum chemical calculations to characterize the excited-state dynamics and properties of photoswitches.
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