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Molecules (Basel, Switzerland)|January 8, 2023
Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large SystemsGiovanni 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 ReactionsGiovanni 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 ClusterGiovanni 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 drawbacksGiovanni 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 MacromoleculesGiovanni 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 TechniqueGiovanni Macetti, Alessandro Genoni
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 PositionsErna K Wieduwilt, Giovanni Macetti, Alessandro Genoni
The Journal of Physical Chemistry. A|March 5, 2021
QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular OrbitalsGiovanni Macetti, Erna K Wieduwilt, Alessandro Genoni
Journal of Chemical Theory and Computation|May 6, 2020
Localized Molecular Orbital-Based Embedding Scheme for Correlated MethodsGiovanni Macetti, Erna K Wieduwilt, Xavier Assfeld, et al.
Acta Crystallographica. Section A, Foundations and Advances|November 7, 2019
X-ray constrained spin-coupled technique: theoretical details and further assessment of the methodAlessandro Genoni, Giovanni Macetti, Davide Franchini, et al.
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