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A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation
Alessandro Genoni
,
Michela Ghitti
,
Stefano Pieraccini
,
Maurizio Sironi
Journal articles
hal-02196451v1
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DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals
Maurizio Sironi
,
Michela Ghitti
,
Alessandro Genoni
,
Giorgio Saladino
,
Stefano Pieraccini
Journal articles
hal-02196456v1
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Quantum Crystallography in the Last Decade: Developments and Outlooks
Alessandro Genoni
,
Piero Macchi
Journal articles
hal-02794930v1
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Visualizing Correlation Regions: The Case of the Ammonia Crystal
David Ramírez‐palma
,
Bruno Landeros‐rivera
,
Alessandro Genoni
,
Fernando Cortés‐guzmán
,
Julia Contreras‐garcía
Journal articles
hal-03352885v1
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Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods
Giovanni Macetti
,
Erna Wieduwilt
,
Xavier Assfeld
,
Alessandro Genoni
Journal articles
hal-02592279v1
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Ligand selection from the analysis of protein conformational substates: new leads targeting the N-terminal domain of Hsp90
Alessandro Genoni
,
Pennati Marzia
,
Morra Giulia
,
Zaffaroni Nadia
,
Colombo Giorgio
Journal articles
hal-02196507v1
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lamaGOET: an interface for quantum crystallography
Lorraine A Malaspina
,
Alessandro Genoni
,
Simon Grabowsky
Journal articles
hal-03203060v1
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Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions
Giovanni Macetti
,
Alessandro Genoni
Journal articles
hal-03276184v1
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NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems
David Arias-Olivares
,
Erna K. Wieduwilt
,
Julia Contreras-García
,
Alessandro Genoni
Journal articles
hal-02324015v1
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When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical
Ariste Bolivard Voufack
,
Nicolas Claiser
,
Claude Lecomte
,
Sébastien Pillet
,
Yves Pontillon
,
et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2017, 73 (4), pp.544-549. ⟨10.1107/S2052520617008241⟩
Journal articles
hal-02196484v1
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Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Nicola Casati
,
Alessandro Genoni
,
Benjamin Meyer
,
Anna Krawczuk
,
Piero Macchi
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2017, 73 (4), pp.584-597. ⟨10.1107/S2052520617008356⟩
Journal articles
hal-02196486v1
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Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets
Chen Gao
,
Alessandro Genoni
,
Song Gao
,
Shangda Jiang
,
Alessandro Soncini
,
et al.
Journal articles
hal-02488685v1
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Analysis of crystal field effects and interactions using X-ray restrained ELMOs
Michelle Ernst
,
Alessandro Genoni
,
Piero Macchi
Journal articles
hal-02495246v1
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Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses
Erna Wieduwilt
,
Roberto Boto
,
Giovanni Macetti
,
Rubén Laplaza
,
Julia Contreras-García
,
et al.
Journal articles
hal-03951285v1
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Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions
Alessandro Genoni
,
Giulia Morra
,
Giorgio Colombo
Journal articles
hal-02196462v1
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Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins
Stefano Pieraccini
,
Luigi Burgi
,
Alessandro Genoni
,
Anna Benedusi
,
Maurizio Sironi
Journal articles
hal-02196454v1
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Valence Bond Description of Halogen Bonding
Alessandra Forni
,
Alessandro Genoni
,
Stefano Pieraccini
,
Maurizio Sironi
Book sections
hal-04205463v1
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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
,
et al.
Journal articles
hal-03203062v1
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X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations
Giovanni Macetti
,
Piero Macchi
,
Alessandro Genoni
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2021, 77 (5), pp.695-705. ⟨10.1107/S2052520621008477⟩
Journal articles
hal-03360592v1
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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
Journal articles
hal-03951284v1
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A valence bond description of the bromine halogen bond
Davide Franchini
,
Alessandro Genoni
,
Federico Dapiaggi
,
Stefano Pieraccini
,
Maurizio Sironi
Journal articles
hal-02196495v1
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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
,
et al.
Journal articles
hal-02913604v1
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Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques
Alessandro Genoni
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2023, 79 (4), pp.253-254. ⟨10.1107/S2052520623006364⟩
Journal articles
hal-04205343v1
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Mechanisms of Differential Allosteric Modulation in Homologous Proteins: Insights from the Analysis of Internal Dynamics and Energetics of PDZ Domains
Giulia Morra
,
Alessandro Genoni
,
Giorgio Colombo
Journal articles
hal-02196470v1
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A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction
Alessandro Genoni
,
Kenneth Merz
,
Maurizio Sironi
Journal articles
hal-02196455v1
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Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines
Arianna Bertolani
,
Andrea Pizzi
,
Lisa Pirrie
,
Lara Gazzera
,
Giulia Morra
,
et al.
Journal articles
hal-02196477v1
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Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data
Alessandro Genoni
Journal articles
hal-02196463v1
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Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?
Alessandro Genoni
,
Leonardo dos Santos
,
Benjamin Meyer
,
Piero Macchi
Journal articles
hal-02196479v1
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Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
Leonardo dos Santos
,
Alessandro Genoni
,
Piero Macchi
Journal articles
hal-02196465v1
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Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
Giovanni Macetti
,
Alessandro Genoni
Journal articles
hal-02324013v1
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