Sfoglia per Autore
Understanding self-recognition in the antimalarial drug chloroquine: an experimental and theoretical charge density study
2015 G. Macetti, S. Rizzato, L. Loconte, C. Gatti, L. Lo Presti
Unveiling interactions of the antimalarial drug chloroquine with haeme in aqueous solutions through spectroscopic and quantum mechanical methods
2015 L. Lo Presti, G. Macetti, F. Beghi, S. Rizzato
On the molecular basis of the activity of the antimalarial drug chloroquine : EXAFS-assisted DFT evidence of a direct Fe–N bond with free heme in solution
2016 G. Macetti, S. Rizzato, F. Beghi, L. Silvestrini, L. Lo Presti
Experimental and theoretical study of the mechanism of action of the antimalarial drug chloroquine
2016 G. Macetti, S. Rizzato, L. Loconte, C. Gatti, L. Lo Presti
Study of the key interactions in the self-recognition of the antimalarial drug chloroquine
2016 G. Macetti, S. Rizzato, L. Loconte, C. Gatti, L. Lo Presti
Intermolecular Recognition of the Antimalarial Drug Chloroquine : A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure
2016 G. Macetti, L. Loconte, S. Rizzato, C. Gatti, L. Lo Presti
On the interplay among non-covalent interactions and activity of 4-aminoquinoline antimalarials: a crystallographic and spectroscopic study
2017 L. Lo Presti, S. Rizzato, P. Sacchi, G. Macetti, L. Loconte, F. Beghi, L. Silvestrini
Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function
2017 C. Gatti, G. Macetti, L. Lo Presti
Correlations among solubility and crystal structure: a crystallographic and spectroscopic study of the antimalarial drug piperaquine
2017 P. Sacchi, G. Macetti, S. Rizzato, L. Loconte, F. Beghi, L. LO PRESTI
An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States
2018 C. Gatti, G. Macetti, R.J. Boyd, C.F. Matta
Spin density accuracy and distribution in azido Cu(II) complexes : a source function analysis
2018 G. Macetti, L. Lo Presti, C. Gatti
Getting more physical and chemical insight into electron spin density distributions and their accuracies
2018 C. Gatti, G. Macetti, L. Lo Presti
Full electron population analysis through the integration of the source function descriptor
2018 G. Macetti, L. Lo Presti, C. Gatti
A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)
2018 A. Gionda, G. Macetti, L. Loconte, S. Rizzato, A.M. Orlando, C. Gatti, L. Lo Presti
Chemical Bonding Investigations for Materials
2019 G. Saleh, D. Ceresoli, G. Macetti, C. Gatti
Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
2019 G. Macetti, A. Genoni
Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4-
2019 C. Gao, G. Macetti, J. Overgaard
TOPOLOGICAL DESCRIPTORS ENABLING NOVEL DISSECTIONS OF ELECTRON POSITION AND SPIN PROPERTIES IN COMPLEX MOLECULAR SYSTEMS
2019 G. Macetti
Correlations of Crystal Structure and Solubility in Organic Salts: The Case of the Antiplasmodial Drug Piperaquine
2019 P. Sacchi, L. Loconte, G. Macetti, S. Rizzato, L. Lo Presti
X-ray constrained spin-coupled technique: Theoretical details and further assessment of the method
2019 A. Genoni, G. Macetti, D. Franchini, S. Pieraccinib, M. Sironib
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