Publications by authors named "Alessandro Genoni"

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Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.
Alessandro Genoni, Maurizio Sironi

J Appl Crystallogr· August 2025

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Current developments and trends in quantum crystallography.
Anna Krawczuk, Alessandro Genoni

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2024

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Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations.
Alessandro Genoni, Ángel Martín Pendás

J Chem Phys· June 2024

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Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques.
Alessandro Genoni

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2023

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The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials.
Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M Krzeszczakowska, Alessandro Genoni

J Chem Phys· March 2023

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Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses.
Erna K Wieduwilt, Roberto A Boto, Giovanni Macetti, Rubén Laplaza, Julia Contreras-García, Alessandro Genoni

J Chem Theory Comput· February 2023

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Introduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbacks.
Giovanni Macetti, Alessandro Genoni

Acta Crystallogr A Found Adv· January 2023

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Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.
Giovanni Macetti, Alessandro Genoni

Molecules· December 2022

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The ,,-trimethylammonium moiety as tetrel bond donor site: crystallographic and computational studies.
Andrea Daolio, Erna K Wieduwilt, Andrea Pizzi, Alessandro Genoni, Giuseppe Resnati

Phys Chem Chem Phys· October 2022

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On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ.
Alessandro Genoni

Acta Crystallogr A Found Adv· July 2022

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Remarks on X-ray constrained/restrained wavefunction fitting.
Hans Beat Bürgi, Alessandro Genoni

Acta Crystallogr B Struct Sci Cryst Eng Mater· June 2022

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Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions.
Giovanni Macetti, Alessandro Genoni

J Phys Chem A· July 2021

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Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique.
Giovanni Macetti, Alessandro Genoni

J Chem Theory Comput· July 2021

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The advanced treatment of hydrogen bonding in quantum crystallography.
Lorraine A Malaspina, Alessandro Genoni, Dylan Jayatilaka, Michael J Turner, Kunihisa Sugimoto

J Appl Crystallogr· June 2021

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: an interface for quantum crystallography.
Lorraine A Malaspina, Alessandro Genoni, Simon Grabowsky

J Appl Crystallogr· June 2021

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QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.
Giovanni Macetti, Erna K Wieduwilt, Alessandro Genoni

J Phys Chem A· April 2021

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A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach.
Erna K Wieduwilt, Jean-Charles Boisson, Giancarlo Terraneo, Eric Hénon, Alessandro Genoni

J Chem Inf Model· February 2021

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Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions.
Erna K Wieduwilt, Giovanni Macetti, Alessandro Genoni

J Phys Chem Lett· January 2021

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Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.
Giovanni Macetti, Alessandro Genoni

J Chem Theory Comput· December 2020

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Quantification of the Magnetic Anisotropy of a Single-Molecule Magnet from the Experimental Electron Density.
Emil Damgaard-Møller, Lennard Krause, Kasper Tolborg, Giovanni Macetti, Alessandro Genoni

Angew Chem Int Ed Engl· November 2020

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Accurate crystal structures and chemical properties from NoSpherA2.
Florian Kleemiss, Oleg V Dolomanov, Michael Bodensteiner, Norbert Peyerimhoff, Laura Midgley, Alessandro Genoni

Chem Sci· November 2020

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Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods.
Giovanni Macetti, Erna K Wieduwilt, Xavier Assfeld, Alessandro Genoni

J Chem Theory Comput· June 2020

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The Origin of the σ-Hole in Halogen Atoms: a Valence Bond Perspective.
Davide Franchini, Alessandra Forni, Alessandro Genoni, Stefano Pieraccini, Enrico Gandini

ChemistryOpen· April 2020

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On the use of the Obara-Saika recurrence relations for the calculation of structure factors in quantum crystallography.
Alessandro Genoni

Acta Crystallogr A Found Adv· March 2020

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Halogenation of the -Terminus Tyrosine 10 Promotes Supramolecular Stabilization of the Amyloid-β Sequence 7-12.
Daniele Maiolo, Andrea Pizzi, Alessandro Gori, Lara Gazzera, Nicola Demitri, Alessandro Genoni

ChemistryOpen· February 2020

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