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

Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach

Autor: Davide Mitoli, Jefferson Maul, Alessandro Erba

Publikováno v: Crystal Growth & Design. 23:3671-3680

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of the system

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef51a9fdf1c0ea5f57b84ebd6709267f
https://doi.org/10.1021/acs.cgd.3c00104

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

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Autor: Raymond G. Schireman, Jefferson Maul, Alessandro Erba, Michael T. Ruggiero

Publikováno v: Journal of chemical theory and computation. 18(7)

The anharmonicity of O-H stretching vibrations of water ice is characterized by use of a periodic implementation of the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) methods, which take phonon-phonon couplin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f990dff1056dec495ad8a3d80315184
https://pubmed.ncbi.nlm.nih.gov/35737003

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