Giovanni Macetti

Affiliations

Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago, F-57078 Metz, France.

ORCID: http://orcid.org/0000-0001-9935-7955

Publications (18)

QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.

The journal of physical chemistry. A

Avec: Giovanni Macetti , Erna K Wieduwilt , Alessandro Genoni

Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.

Journal of chemical theory and computation

Avec: Giovanni Macetti , Alessandro Genoni

Innovative On-Resin and in Solution Peptidomimetics Synthesis via Metal-Free Photocatalytic Approach.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Tommaso Gandini , Francesco Vaghi , Zoe Laface , Giovanni Macetti , Alberto Bossi , Marta Penconi , Maria Luisa Gelmi , Raffaella Bucci

Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF

Inorganic chemistry

Avec: Chen Gao , Giovanni Macetti , Jacob Overgaard

Quantification of the Magnetic Anisotropy of a Single-Molecule Magnet from the Experimental Electron Density.

Angewandte Chemie (International ed. in English)

Avec: Emil Damgaard-Møller , Lennard Krause , Kasper Tolborg , Giovanni Macetti , Alessandro Genoni , Jacob Overgaard

Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions.

The journal of physical chemistry. A

Avec: Giovanni Macetti , Alessandro Genoni

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

Molecules (Basel, Switzerland)

Avec: Giovanni Macetti , Alessandro Genoni

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

The journal of physical chemistry letters

Avec: Erna K Wieduwilt , Giovanni Macetti , Alessandro Genoni

Spin Density Topology.

Molecules (Basel, Switzerland)

Avec: Giovanna Bruno , Giovanni Macetti , Leonardo Lo Presti , Carlo Gatti

On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study.

Royal Society open science

Avec: Giovanni Macetti , Luca Sironi , Costanza Rovida , Ilaria Geremia , Raffaella Soave , Leonardo Lo Presti

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

Acta crystallographica. Section A, Foundations and advances

Avec: Giovanni Macetti , Alessandro Genoni

Alkene carboamination/oxidative denitrogenation of 3-allyl-3-hydrazinylindolin-2-ones: one-pot entry to spirocyclopropyloxindoles.

Organic & biomolecular chemistry

Avec: Marco Manenti , Tommaso Villa , Giovanni Macetti , Alessandra Silvani

Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods.

Journal of chemical theory and computation

Avec: Giovanni Macetti , Erna K Wieduwilt , Xavier Assfeld , Alessandro Genoni

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

The journal of physical chemistry. A

Avec: Giovanni Macetti , Alessandro Genoni

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

Acta crystallographica. Section A, Foundations and advances

Avec: Alessandro Genoni , Giovanni Macetti , Davide Franchini , Stefano Pieraccini , Maurizio Sironi

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

Journal of chemical theory and computation

Avec: Giovanni Macetti , Alessandro Genoni

Molecular dynamics investigation of benzoic acid in confined spaces.

Physical chemistry chemical physics : PCCP

Avec: Luca Sironi , Giovanni Macetti , Leonardo Lo Presti

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

Journal of chemical theory and computation

Avec: Erna K Wieduwilt , Roberto A Boto , Giovanni Macetti , Rubén Laplaza , Julia Contreras-García , Alessandro Genoni

Réseau de co-auteurs

Alessandro Genoni 12 collaborations

Erna K Wieduwilt 4 collaborations

Leonardo Lo Presti 3 collaborations

Jacob Overgaard 2 collaborations

Luca Sironi 2 collaborations

Tommaso Gandini 1 collaboration

Francesco Vaghi 1 collaboration

Zoe Laface 1 collaboration

Alberto Bossi 1 collaboration

Marta Penconi 1 collaboration

Maria Luisa Gelmi 1 collaboration

Raffaella Bucci 1 collaboration

Chen Gao 1 collaboration

Emil Damgaard-Møller 1 collaboration

Lennard Krause 1 collaboration

Kasper Tolborg 1 collaboration

Giovanna Bruno 1 collaboration

Carlo Gatti 1 collaboration

Costanza Rovida 1 collaboration

Ilaria Geremia 1 collaboration

Raffaella Soave 1 collaboration

Marco Manenti 1 collaboration

Tommaso Villa 1 collaboration

Alessandra Silvani 1 collaboration

Xavier Assfeld 1 collaboration

Davide Franchini 1 collaboration

Stefano Pieraccini 1 collaboration

Maurizio Sironi 1 collaboration

Roberto A Boto 1 collaboration

Rubén Laplaza 1 collaboration

Julia Contreras-García 1 collaboration