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On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography

Acta crystallographica. Section A, Foundations and advances, 2020-03, Vol.76 (2), p.172-179

Genoni, Alessandro

2020

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Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems

Molecules (Basel, Switzerland), 2023-01, Vol.28 (1), p.136

2023

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Quantum Crystallography in the Last Decade: Developments and Outlooks

Crystals (Basel), 2020-06, Vol.10 (6), p.473

2020

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Accurate crystal structures and chemical properties from NoSpherA2

Chemical science (Cambridge), 2021-01, Vol.12 (5), p.1675-1692

2021

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The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124103-124103

2023

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Quantum Crystallography: Current Developments and Future Perspectives

Chemistry : a European journal, 2018-08, Vol.24 (43), p.10881-10905

2018

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On the termination of the X‐ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ

Acta crystallographica. Section A, Foundations and advances, 2022-07, Vol.78 (4), p.302-308

Genoni, Alessandro

2022

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X-ray restrained wavefunction approach: latest achievements and future challenges

Acta crystallographica. Section A, Foundations and advances, 2023-07, Vol.79 (a1), p.a20-a20

Genoni, Alessandro

2023

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Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-11, Vol.122 (45), p.8965-8981

2018

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A first‐prototype multi‐determinant X‐ray constrained wavefunction approach: the X‐ray constrained extremely localized molecular orbital–valence bond method

Acta crystallographica. Section A, Foundations and advances, 2017-07, Vol.73 (4), p.312-316

Genoni, Alessandro

2017

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Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (43), p.9420-9428

2019

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Multi-determinant X-ray restrained wavefunction approaches

Acta crystallographica. Section A, Foundations and advances, 2021-08, Vol.77 (a2), p.C66-C66

Genoni, Alessandro

2021

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Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

Chemistry : a European journal, 2017-02, Vol.23 (9), p.2051-2058

2017

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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

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7490-7506

2020

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

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2023-08, Vol.79 (4), p.253-254

Genoni, Alessandro

2023

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X‑ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique

Journal of chemical theory and computation, 2013-07, Vol.9 (7), p.3004-3019

Genoni, Alessandro

2013

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Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4169-4182

2021

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Complementary bonding analysis of the N-Si interaction in pentacoordinated silicon compounds using quantum crystallography

Dalton transactions : an international journal of inorganic chemistry, 2019, Vol.48 (43), p.1633-16339

2019

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Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (27), p.6013-6027

2021

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Molecular Orbitals Strictly Localized on Small Molecular Fragments from X‑ray Diffraction Data

The journal of physical chemistry letters, 2013-04, Vol.4 (7), p.1093-1099

Genoni, Alessandro

2013

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Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

Crystals (Basel), 2021-02, Vol.11 (2), p.207

2021

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Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?

IUCrJ, 2017-03, Vol.4 (Pt 2), p.136-146

2017

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Introduction of a weighting scheme for the X‐ray restrained wavefunction approach: advantages and drawbacks

Acta crystallographica. Section A, Foundations and advances, 2023-01, Vol.79 (1), p.25-40

2023

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Libraries of extremely localized molecular orbitals

Acta crystallographica. Section A, Foundations and advances, 2017-12, Vol.73 (a2), p.C1435-C1435

Genoni, Alessandro

2017

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The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective

ChemistryOpen (Weinheim), 2020-04, Vol.9 (4), p.445-450

2020

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On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography

Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems

Quantum Crystallography in the Last Decade: Developments and Outlooks

Accurate crystal structures and chemical properties from NoSpherA2

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

Quantum Crystallography: Current Developments and Future Perspectives

On the termination of the X‐ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ

X-ray restrained wavefunction approach: latest achievements and future challenges

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

A first‐prototype multi‐determinant X‐ray constrained wavefunction approach: the X‐ray constrained extremely localized molecular orbital–valence bond method

Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

Multi-determinant X-ray restrained wavefunction approaches

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

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

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

X‑ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique

Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique

Complementary bonding analysis of the N-Si interaction in pentacoordinated silicon compounds using quantum crystallography

Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions

Molecular Orbitals Strictly Localized on Small Molecular Fragments from X‑ray Diffraction Data

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?

Introduction of a weighting scheme for the X‐ray restrained wavefunction approach: advantages and drawbacks

Libraries of extremely localized molecular orbitals

The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective

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