2004•Journal of Molecular Structure THEOCHEMRequires access

On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

Costantino Zazza, L. Bencivenni, Andrea Grandi, Massimiliano Aschi

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Key concepts: Density functional theory, Polarizable continuum model, Formaldehyde, Aqueous solution, Solvatochromism, Polarizability, Hybrid functional, Singlet state

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On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde — Research Paper | ScholarLens