List of works by Alessandro Genoni

A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction

scientific article published on August 2008

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

scientific article

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital?valence bond method

A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins

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

scientific article published on 10 January 2017

Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

scientific article published on 28 December 2020

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

scientific article published on 17 October 2019

Computational study of the resistance shown by the subtype B/HIV-1 protease to currently known inhibitors

scientific article

Correction to Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability.

scientific article

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

scientific article published on 2 November 2016

DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals

Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling

scientific article

Extremely localized molecular orbitals: theory and applications

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy

scientific article published on 30 October 2019

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

scientific article published on 25 February 2020

In vivo and in silico evaluation of a new nitric oxide donor, S,S'-dinitrosobucillamine

scientific article published on 16 October 2017

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

scientific article published on 01 July 2021

Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes

scientific article published on 14 February 2019

Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability

scientific article published on 22 January 2016

Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability.

scientific article published on 22 January 2016

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

scientific article published on 31 October 2018

Mechanisms of Differential Allosteric Modulation in Homologous Proteins: Insights from the Analysis of Internal Dynamics and Energetics of PDZ Domains

article

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

scientific article

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

scientific article published on 09 October 2019

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

scientific article published on 16 December 2019

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

scientific article published on 11 February 2020

Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals

scientific article published on 01 June 2005

Quantum Crystallography: Current Developments and Future Perspectives

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

scientific article published on 21 October 2019

Quantum crystallography

scientific article published on 27 March 2017

Structure and Stability Studies of Pharmacologically Relevant S-Nitrosothiols: A Theoretical Approach

scientific article published on 09 June 2016

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

scientific article

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

scientific article published on 21 June 2013

X-ray Constrained Spin-Coupled Wavefunction: a New Tool to Extract Chemical Information from X-ray Diffraction Data

scientific article published on 26 September 2018

X-ray constrained spin-coupled technique: theoretical details and further assessment of the method

scientific article published on 24 September 2019

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