Alessandro Genoni

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France

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Recent Grants

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Original Scalable Quantum Mechanical Strategies to Refine High-Resolution Crystallographic Structures of Macromolecules – QuMacroRef

Open Date: 2018-01-20

Close Date: 2021-01-19

Articles (18)

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2024

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2020

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Collaborators (7)

Julia Contreras-García

Sorbonne Université

FRANCE

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Simon Grabowsky

SWITZERLAND

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Rubén Laplaza

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Dylan Jayatilaka

University of Western Australia

AUSTRALIA

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Angel Martín Pendás

Professor

University of Oviedo

SPAIN

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Florian Kleemiss

RWTH Aachen University

GERMANY

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Alessandro Soncini

University of Padova

ITALY

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Alessandro Genoni

Research Interests

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Contact this professor

Recent Grants

Articles (18)

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

Current developments and trends in quantum crystallography

Wave functions consistent with experimental x-ray diffraction data: A hircocervus becomes reality

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

Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses

Monte Carlo simulations of electron interactions with the DNA molecule: A complete set of physics models for Geant4-DNA simulation toolkit

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

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

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

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

Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets

Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods

Quantum Crystallography in the Last Decade: Developments and Outlooks

Analysis of crystal field effects and interactions using X-ray restrained ELMOs

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

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

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

Halogenation of the N‐Terminus Tyrosine 10 Promotes Supramolecular Stabilization of the Amyloid‐β Sequence 7–12

Collaborators (7)

Julia Contreras-García

Simon Grabowsky

Rubén Laplaza

Dylan Jayatilaka

Angel Martín Pendás

Florian Kleemiss

Alessandro Soncini

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