Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

Autor: Alessandro Cossard, Silvia Casassa, Carlo Gatti, Jacques K. Desmarais, Alessandro Erba

Publikováno v: Molecules, Vol 26, Iss 14, p 4227 (2021)

The chemistry of f-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. The quantum theory of atoms in molecules and

Externí odkaz: https://doaj.org/article/89d8eb8aad8c460591e015db02c3a893

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Autor: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩

International audience; The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

Autor: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Carlo Gatti, Alessandro Cossard

Publikováno v: The Journal of Physical Chemistry Letters
The journal of physical chemistry letters 12 (2021): 1862–1868. doi:10.1021/acs.jpclett.1c00100
info:cnr-pdr/source/autori:Cossard A.; Desmarais J.K.; Casassa S.; Gatti C.; Erba A./titolo:Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals/doi:10.1021%2Facs.jpclett.1c00100/rivista:The journal of physical chemistry letters/anno:2021/pagina_da:1862/pagina_a:1868/intervallo_pagine:1862–1868/volume:12

The nature of chemical bonding in actinide compounds (molecular complexes and materials) remains elusive in many respects. A thorough analysis of their electron charge distribution can prove decisive in elucidating bonding trends and oxidation states

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d0d8f840d3cedb38098a1ed18c44dbc
https://doi.org/10.1021/acs.jpclett.1c00100

Desmarais et al. Reply

Autor: Jacques K. Desmarais, Alessandro Erba, Yuanming Pan, Bartolomeo Civalleri, John S. Tse

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f9c2e3ef207941db0374e90d9d9d93f
https://hdl.handle.net/2318/1888523

On closed-form expressions for the approximate electromagnetic response of a sphere interacting with a thin sheet — Part 1: Theory in the frequency and time domain

Autor: Jacques K. Desmarais

Publikováno v: GEOPHYSICS. 84:E189-E198

In mineral exploration and geologic mapping of igneous and metamorphic terranes, the background is often dominantly resistive. The most important electromagnetic interaction is between a discrete conductor and an overlying sheet of conductive overbur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::027a10132503436bb2b5c773b6110da2
https://doi.org/10.1190/geo2017-0498.1