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.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
Con Impact Factor ISI
formaldehyde; water; ab initio calculation; accuracy; article; computer simulation; electronics; molecular dynamics; theoretical study
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].
Amadei, A; D'Abramo, M; Zazza, C; Aschi, M
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/44808
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