Quantum mechanics/extremely localized molecular orbital method: A fully quantum mechanical embedding approach for macromolecules G Macetti, A Genoni The Journal of Physical Chemistry A 123 (43), 9420-9428, 2019 | 38 | 2019 |
Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4– C Gao, G Macetti, J Overgaard Inorganic Chemistry 58 (3), 2133-2139, 2019 | 29 | 2019 |
Spin density topology G Bruno, G Macetti, L Lo Presti, C Gatti Molecules 25 (15), 3537, 2020 | 27 | 2020 |
Climbing Jacob’s Ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate X-ray determinations of hydrogen atom positions EK Wieduwilt, G Macetti, A Genoni The Journal of Physical Chemistry Letters 12 (1), 463-471, 2020 | 26 | 2020 |
Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal EK Wieduwilt, G Macetti, LA Malaspina, D Jayatilaka, S Grabowsky, ... Journal of Molecular Structure 1209, 127934, 2020 | 26 | 2020 |
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion … G Macetti, A Genoni Journal of Chemical Theory and Computation 16 (12), 7490-7506, 2020 | 25 | 2020 |
Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper (II) dinuclear complexes through the electron spin density Source Function C Gatti, G Macetti, L Lo Presti Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2017 | 22 | 2017 |
Intermolecular recognition of the antimalarial drug chloroquine: A quantum theory of atoms in molecules–density functional theory investigation of the hydrated dihydrogen … G Macetti, L Loconte, S Rizzato, C Gatti, L Lo Presti Crystal Growth & Design 16 (10), 6043-6054, 2016 | 21 | 2016 |
Electron transport in DNA bases: An extension of the Geant4-DNA Monte Carlo toolkit SA Zein, MC Bordage, Z Francis, G Macetti, A Genoni, C Dal Cappello, ... Nuclear Instruments and Methods in Physics Research Section B: Beam …, 2021 | 19 | 2021 |
An Electron Density Source‐Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States† C Gatti, G Macetti, RJ Boyd, CF Matta Journal of Computational Chemistry 39 (18), 1112-1128, 2018 | 19 | 2018 |
Localized molecular orbital-based embedding scheme for correlated methods G Macetti, EK Wieduwilt, X Assfeld, A Genoni Journal of Chemical Theory and Computation 16 (6), 3578-3596, 2020 | 18 | 2020 |
X-ray constrained spin-coupled technique: theoretical details and further assessment of the method A Genoni, G Macetti, D Franchini, S Pieraccini, M Sironi Acta Crystallographica Section A: Foundations and Advances 75 (6), 778-797, 2019 | 18 | 2019 |
Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density E Damgaard‐Møller, L Krause, K Tolborg, G Macetti, A Genoni, ... Angewandte Chemie 132 (47), 21389-21395, 2020 | 17 | 2020 |
Correlations of crystal structure and solubility in organic salts: the case of the antiplasmodial drug piperaquine P Sacchi, L Loconte, G Macetti, S Rizzato, L Lo Presti Crystal Growth & Design 19 (2), 1399-1410, 2019 | 15 | 2019 |
QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals G Macetti, EK Wieduwilt, A Genoni The Journal of Physical Chemistry A 125 (13), 2709-2726, 2021 | 13 | 2021 |
Spin density accuracy and distribution in azido Cu (II) complexes: A source function analysis G Macetti, L Lo Presti, C Gatti Journal of computational chemistry 39 (10), 587-603, 2018 | 12 | 2018 |
Initial maximum overlap method for large systems by the quantum mechanics/extremely localized molecular orbital embedding technique G Macetti, A Genoni Journal of Chemical Theory and Computation 17 (7), 4169-4182, 2021 | 11 | 2021 |
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations G Macetti, P Macchi, A Genoni Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2021 | 8 | 2021 |
A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC) A Gionda, G Macetti, L Loconte, S Rizzato, AM Orlando, C Gatti, LL Presti RSC advances 8 (67), 38445-38454, 2018 | 8 | 2018 |
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 G Macetti, S Rizzato, F Beghi, L Silvestrini, LL Presti Physica Scripta 91 (2), 023001, 2015 | 8 | 2015 |