In this Letter, we use the recently introduced perturbed matrix method (PMM) to study in detail the electronic properties of formaldehyde in water, as obtained by applying this method to Molecular Dynamics simulation data. Results show that PMM provides an accurate description at relatively low computational costs. (C) 2003 Elsevier B.V. All rights reserved.
Amadei, A., D'Abramo, M., Zazza, C., Aschi, M. (2003). Electronic properties of formaldehyde in water: a theoretical study. CHEMICAL PHYSICS LETTERS, 381, 187-193 [10.1016/j.cplett.2003.09.126].
Electronic properties of formaldehyde in water: a theoretical study
AMADEI, ANDREA;
2003-01-01
Abstract
In this Letter, we use the recently introduced perturbed matrix method (PMM) to study in detail the electronic properties of formaldehyde in water, as obtained by applying this method to Molecular Dynamics simulation data. Results show that PMM provides an accurate description at relatively low computational costs. (C) 2003 Elsevier B.V. All rights reserved.File in questo prodotto:
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