Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Autor: Francesca Nunzi, Giacomo Pannacci, Francesco Tarantelli, Leonardo Belpassi, David Cappelletti, Stefano Falcinelli, Fernando Pirani

Publikováno v: Molecules, Vol 25, Iss 10, p 2367 (2020)

The nature, strength, range and role of the bonds in adducts of noble gas atoms with both neutral and ionic partners have been investigated by exploiting a fine-tuned integrated phenomenological–theoretical approach. The identification of the leadi

Externí odkaz: https://doaj.org/article/074e30f296d440ba944e87d013b64e20

Out-of-equilibrium dynamics arising from slow round-trip variations of Hamiltonian parameters across quantum and classical critical points

Autor: Francesco Tarantelli, Ettore Vicari

Publikováno v: Physical Review B. 105

We address the out-of-equilibrium dynamics of many-body systems subject to slow time-dependent round-trip protocols across quantum and classical (thermal) phase transitions. We consider protocols where one relevant parameter w is slowly changed acros

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9f8964475ac0ec50498235176177a27
https://doi.org/10.1103/physrevb.105.235124

Quantum critical systems with dissipative boundaries

Autor: Ettore Vicari, Francesco Tarantelli

We study the effects of dissipative boundaries in many-body systems at continuous quantum transitions, when the parameters of the Hamiltonian driving the unitary dynamics are close to their critical values. As paradigmatic models, we consider fermion

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::630943e97465e2c8cdb97299ed738760
http://arxiv.org/abs/2106.02539

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments

Autor: Francesco Tarantelli, Fernando Pirani, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, David Cappelletti, Luiz F. Roncaratti, Leonardo Belpassi

Publikováno v: Physical Chemistry Chemical Physics, 21(14), 7330-7340. The Royal Society of Chemistry
Nunzi, F, Cesario, D, Belpassi, L, Tarantelli, F, Roncaratti, L F, Falcinelli, S, Cappelletti, D & Pirani, F 2019, ' Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis ', Physical Chemistry Chemical Physics, vol. 21, no. 14, pp. 7330-7340 . https://doi.org/10.1039/c9cp00300b

We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of a series of noble-gas-Cl 2 adducts. This effort has permitted the construction of a simple, reliable and easily gene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de2c9ba2cadbb78c12ea95daefb40200
https://hdl.handle.net/1871.1/cdd7d474-b93a-4d66-bb04-47792c89bdc8

BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework

Autor: Matteo De Santis, Loriano Storchi, Francesco Tarantelli, Harry M. Quiney, Leonardo Belpassi

Publikováno v: The Journal of chemical physics 152 (2020). doi:10.1063/5.0002831
info:cnr-pdr/source/autori:Belpassi, Leonardo; De Santis, Matteo; Quiney, Harry M.; Tarantelli, Francesco; Storchi, Loriano/titolo:BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework/doi:10.1063%2F5.0002831/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:152

In this paper, we present and review the most recent computational advances in the BERTHA code. BERTHA can be regarded as the state of the art in fully relativistic four-component Dirac–Kohn–Sham (DKS) software. Thanks to the implementation of va

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53bb111e817e2eda4b922bdf790b782e