Lista de obras - Alessandro Genoni - Dominio Público Uruguay

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

artículo científico publicado en 2008

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2017

Extremely localized molecular orbitals: theory and applications

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

artículo científico publicado en 2019

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

artículo científico publicado en 2020

Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions ⬇️

artículo científico publicado el 2 de marzo de 2012

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 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.

artículo científico publicado en 2013

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2018

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

scientific article published on 24 September 2019

Lista de obras de Alessandro Genoni

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

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

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?

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

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

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

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

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

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

Extremely localized molecular orbitals: theory and applications

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

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

Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions ⬇️

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

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

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

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

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

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

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

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

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

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

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

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

Quantum Crystallography: Current Developments and Future Perspectives

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

Quantum crystallography

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

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

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

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

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