Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

Autor: Nicolas Ferré, Lorenzo Tenti, Emmanuel Giner, Celestino Angeli

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (2), pp.475-487. ⟨10.1021/acs.jctc.6b00827⟩
Journal of Chemical Theory and Computation, 2017, 13 (2), pp.475-487. ⟨10.1021/acs.jctc.6b00827⟩

The present paper reports an original computational strategy for the computation of the isotropic hyperfine coupling constants (hcc). The algorithm proposed here is based on an approach recently introduced by some of the authors, namely, the first-or

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef0ed44ec830f3c4287f95b352e74d8f
https://doi.org/10.1021/acs.jctc.6b00827

Four monomeric copper(II) complexes of non-steroidal anti-inflammatory drug Ibuprofen and N-donor ligands: Syntheses, characterization, crystal structures and cytotoxicity studies

Autor: Laetitia Nivelle, Valeria Ferretti, Emmanuel Guillon, Raj Pal Sharma, Shipra Garg, Santosh Kumar, Michel Tarpin, Paloth Venugopalan, Lorenzo Tenti

Publikováno v: New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2017, 41 (16), pp.8253-8262. ⟨10.1039/c7nj00247e⟩

International audience; Reaction of hydrated copper(II) ibuprofenate with various nitrogen donor ligands, β-picoline, γ-picoline, pyrrolidine and unsymetrical dimethyl ethylenediamine (unsym-dmen), at room temperature in a methanol : water mixture

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e005e795359e1244d9e0fdf80bda1da
http://hdl.handle.net/11392/2374003

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases

Autor: Carmen J. Calzado, Lorenzo Tenti, Celestino Angeli, Daniel Maynau

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.18365-18380. ⟨10.1039/C6CP03234F⟩

A new strategy based on orthogonal valence-bond analysis of the wave function combined with intermediate Hamiltonian theory has been applied to the evaluation of the magnetic coupling constants in two AF systems. This approach provides both a quantit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58133235947fac79c7755f15a69ca9be
https://pubmed.ncbi.nlm.nih.gov/27336417

Dependence of the Population on the Temperature in the Boltzmann Distribution: A Simple Relation Involving the Average Energy

Autor: Renzo Cimiraglia, Federico Dallo, Celestino Angeli, Riccardo Guareschi, Lorenzo Tenti

Publikováno v: Journal of chemical education, 90(12), 1639-1644. American Chemical Society

The dependence on the temperature of the population of the ith state, Pi, in the Boltzmann distribution is analyzed by studying its derivative with respect to the temperature, T. A simple expression is found, involving Pi, the energy of the state, Ei

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cc74159f38c79141d7a9f5bd965d72e
http://hdl.handle.net/11392/1884918