Giovanni Macetti

Dr. Giovanni Macetti

orcid

Research Focus & Metrics

Academic Career Length

12Years (2015-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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15 January 2019 in Inorganic Chemistry
Verified
Journal Article
Closed access
CGChen Gao
Chen Gao
GMGiovanni Macetti
Giovanni Macetti
Jacob OvergaardJacob Overgaard
Jacob Overgaard

2 August 2020 in Molecules
Verified
Journal Article
Open access
PDF file
Giovanna BrunoGiovanna Bruno
Giovanna Bruno
GMGiovanni Macetti
Giovanni Macetti
Leonardo Lo PrestiLeonardo Lo Presti
Leonardo Lo Presti
Carlo GattiCarlo Gatti
Carlo Gatti
Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have appeared on the electron spin density subtleties thus far. A systematic full topological analysis of this function is lacking, seemingly in contrast to the blossoming in the last 20 years of many studies on the topological features of other scalar fields of chemical interest. We aim to fill this gap by unveiling the kind of information hidden in the spin density distribution that only its topology can disclose. The significance of the spin density critical points, the 18 different ways in which they can be realized and the peculiar topological constraints on their number and kind, arising from the presence of positive and negative spin density regions, is addressed. The notion of molecular spin graphs, spin maxima (minima) joining paths, spin basins and of their valence is introduced. We show that two kinds of structures are associated with a spin–polarized molecule: the usual one, defined through the electron density gradient, and the magnetic structure, defined through the spin density gradient and composed in general by at least two independent spin graphs, related to spin density maxima and minima. Several descriptors, such as the spin polarization index, are introduced to characterize the properties of spin density critical points and basins. The study on the general features of the spin density topology is followed by the specific example of the water molecule in the 3B1 triplet state, using spin density distributions of increasing accuracy.

20 September 2019 in The Journal of Physical Chemistry A
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Journal Article
Closed access
GMGiovanni Macetti
Giovanni Macetti
Alessandro GenoniAlessandro Genoni
Alessandro Genoni

1 June 2020 in Journal of Molecular Structure
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Journal Article
Closed access
EWErna Katharina Wieduwilt
Erna Katharina Wieduwilt
GMGiovanni Macetti
Giovanni Macetti
LMLorraine A. Malaspina
Lorraine A. Malaspina
DJDylan Jayatilaka
Dylan Jayatilaka
SGSimon Grabowsky
Simon Grabowsky
Alessandro GenoniAlessandro Genoni
Alessandro Genoni