Search filters

List of works by Giovanni Macetti

An electron density source-function study of DNA base pairs in their neutral and ionized ground states†.

scientific article published on 21 April 2018

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

Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4

scientific article published on 15 January 2019

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 on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

scientific article

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

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

scientific article published on 21 October 2019

Spin Density Topology

scientific article published on 02 August 2020

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

scientific article published on 5 January 2018

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

scientific article published on 24 September 2019

Paulina is supported by:

About Paulina

Help