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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
Chemical Physics Letters, 2005, 415 (4-6), pp.256-260. ⟨10.1016/j.cplett.2005.09.011⟩
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 of Molecular Structure: THEOCHEM, 2009, 898 (1-3), pp.8-16. ⟨10.1016/j.theochem.2008.07.013⟩
Journal articles hal-02196456v1
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Quantum Crystallography in the Last Decade: Developments and Outlooks

Alessandro Genoni , Piero Macchi
Crystals, 2020, 10 (6), pp.473. ⟨10.3390/cryst10060473⟩
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
Chemistry–Methods, 2021, ⟨10.1002/cmtd.202100045⟩
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 of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00084⟩
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
RSC Advances, 2012, 2, pp.4268-4282. ⟨10.1039/C2RA00911K⟩
Journal articles hal-02196507v1
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lamaGOET: an interface for quantum crystallography

Lorraine A Malaspina , Alessandro Genoni , Simon Grabowsky
Journal of Applied Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721002545⟩
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 of Physical Chemistry A, 2021, ⟨10.1021/acs.jpca.1c05040⟩
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 of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00658⟩
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.
Nature Chemistry, 2020, 12 (2), pp.213-219. ⟨10.1038/s41557-019-0387-6⟩
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 of Molecular Structure, 2020, pp.127975. ⟨10.1016/j.molstruc.2020.127975⟩
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 of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01092⟩
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 of Physical Chemistry B, 2012, 116 (10), pp.3331-3343. ⟨10.1021/jp210568a⟩
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
Chemical Physics Letters, 2007, 438 (4-6), pp.298-303. ⟨10.1016/j.cplett.2007.03.007⟩
Journal articles hal-02196454v1

Valence Bond Description of Halogen Bonding

Alessandra Forni , Alessandro Genoni , Stefano Pieraccini , Maurizio Sironi
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2023, 9780124095472. ⟨10.1016/B978-0-12-821978-2.00064-7⟩
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 of Applied Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721001126⟩
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
Molecules, 2023, 28 (1), pp.136. ⟨10.3390/molecules28010136⟩
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
International Journal of Quantum Chemistry, 2019, 119 (15), pp.e25946. ⟨10.1002/qua.25946⟩
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.
Angewandte Chemie International Edition, 2020, ⟨10.1002/anie.202007856⟩
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 of Chemical Theory and Computation, 2014, 10 (12), pp.5677-5689. ⟨10.1021/ct500326g⟩
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 of Chemical Physics, 2008, 129 (5), pp.054101. ⟨10.1063/1.2961015⟩
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.
Chemistry - A European Journal, 2017, 23 (9), pp.2051-2058. ⟨10.1002/chem.201604639⟩
Journal articles hal-02196477v1
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Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data

Alessandro Genoni
Journal of Physical Chemistry Letters, 2013, 4 (7), pp.1093-1099. ⟨10.1021/jz400257n⟩
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
International Union of Crystallography journal, 2017, 4 (2), pp.136-146. ⟨10.1107/S2052252516019217⟩
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
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2014, 70 (6), pp.532-551. ⟨10.1107/S2053273314019652⟩
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 of Physical Chemistry A, 2019, ⟨10.1021/acs.jpca.9b08882⟩
Journal articles hal-02324013v1