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Molecules (Basel, Switzerland)
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January 8, 2023
Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems
Giovanni Macetti, Alessandro Genoni
The Journal of Physical Chemistry. A
|
June 30, 2021
Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions
Giovanni Macetti, Alessandro Genoni
Journal of Chemical Theory and Computation
|
November 26, 2020
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
Giovanni Macetti, Alessandro Genoni
Acta Crystallographica. Section A, Foundations and Advances
|
January 5, 2023
Introduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbacks
Giovanni Macetti, Alessandro Genoni
The Journal of Physical Chemistry. A
|
September 21, 2019
Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
Giovanni Macetti, Alessandro Genoni
Journal of Chemical Theory and Computation
|
July 1, 2021
Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique
Giovanni Macetti, Alessandro Genoni
Inorganic Chemistry
|
January 16, 2019
Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF<sub>3</sub>)<sub>4</sub><sup></sup>
Chen Gao, Giovanni Macetti, Jacob Overgaard
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 2, 2017
Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function
Carlo Gatti, Giovanni Macetti, Leonardo Lo Presti
The Journal of Physical Chemistry Letters
|
December 28, 2020
Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
Erna K Wieduwilt, Giovanni Macetti, Alessandro Genoni
Physical Chemistry Chemical Physics : PCCP
|
October 11, 2023
Molecular dynamics investigation of benzoic acid in confined spaces
Luca Sironi, Giovanni Macetti, Leonardo Lo Presti
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of 3
Search research articles
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Showing results (1-10 of 27) with videos related to
Sort By:
Page
of 3
Molecules (Basel, Switzerland)
|
January 8, 2023
Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems
Giovanni Macetti, Alessandro Genoni
The Journal of Physical Chemistry. A
|
June 30, 2021
Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions
Giovanni Macetti, Alessandro Genoni
Journal of Chemical Theory and Computation
|
November 26, 2020
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
Giovanni Macetti, Alessandro Genoni
Acta Crystallographica. Section A, Foundations and Advances
|
January 5, 2023
Introduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbacks
Giovanni Macetti, Alessandro Genoni
The Journal of Physical Chemistry. A
|
September 21, 2019
Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
Giovanni Macetti, Alessandro Genoni
Journal of Chemical Theory and Computation
|
July 1, 2021
Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique
Giovanni Macetti, Alessandro Genoni
Inorganic Chemistry
|
January 16, 2019
Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF<sub>3</sub>)<sub>4</sub><sup></sup>
Chen Gao, Giovanni Macetti, Jacob Overgaard
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 2, 2017
Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function
Carlo Gatti, Giovanni Macetti, Leonardo Lo Presti
The Journal of Physical Chemistry Letters
|
December 28, 2020
Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
Erna K Wieduwilt, Giovanni Macetti, Alessandro Genoni
Physical Chemistry Chemical Physics : PCCP
|
October 11, 2023
Molecular dynamics investigation of benzoic acid in confined spaces
Luca Sironi, Giovanni Macetti, Leonardo Lo Presti
Page
of 3