A Theoretical Study on trans-Resveratrol - Cu(I) Complex

Autor: Concetta Caglioti, Antonella De Luca, Chiara Pennetta, Lorenzo Monarca, Francesco Ragonese, Paola Sabbatini, Maria Noelia Faginas Lago, Andrea Lombardi, Federico Palazzetti, Bernard Fioretti

Publikováno v: Computational Science and Its Applications – ICCSA 2022 Workshops ISBN: 9783031105913

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5878509c7490f8560e68b5392e97200c
http://hdl.handle.net/11391/1531678

Computational Science and Its Applications – ICCSA 2024 Workshops : Hanoi, Vietnam, July 1–4, 2024, Proceedings, Part X

Autor: Osvaldo Gervasi, Beniamino Murgante, Chiara Garau, David Taniar, Ana Maria A. C. Rocha, Maria Noelia Faginas Lago

This eleven-volume set LNCS 14815 – 14825 constitutes the refereed workshop proceedings of the 24th International Conference on Computational Science and Its Applications, ICCSA 2024, held at Hanoi, Vietnam, during July 1–4, 2024. The 281 full p

Computational Science and Its Applications – ICCSA 2024 Workshops : Hanoi, Vietnam, July 1–4, 2024, Proceedings, Part IV

Autor: Osvaldo Gervasi, Beniamino Murgante, Chiara Garau, David Taniar, Ana Maria A. C. Rocha, Maria Noelia Faginas Lago

This eleven-volume set LNCS 14815 – 14825 constitutes the refereed workshop proceedings of the 24th International Conference on Computational Science and Its Applications, ICCSA 2024, held at Hanoi, Vietnam, during July 1–4, 2024. The 281 full p

A Minimal Model of Potential Energy Surface for the CO2 – CO System

Autor: Federico Palazzetti, Maria Noelia Faginas Lago, Andrea Lombardi, Concetta Caglioti

Publikováno v: Computational Science and Its Applications – ICCSA 2021 ISBN: 9783030870157
ICCSA (10)

Analytical models of potential energy surfaces are desirable for applications to classical and quantum molecular dynamics simulations, as well as calculation of spectroscopic properties. Here, we present a minimal model based on the expansion in sphe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5de3fdeb2369e9b37a815149e4e18c8d
https://doi.org/10.1007/978-3-030-87016-4_26

Applications de structure électronique et dynamique moléculaire des nanotubes de carbone

Autor: Battaglia, Stefano

Publikováno v: Theoretical and/or physical chemistry. Université Paul Sabatier-Toulouse III; Università degli studi (Pérouse, Italie), 2018. English. ⟨NNT : 2018TOU30341⟩

Carbon nanotubes (CNTs), firstly synthesized in 1991, have shown great promise on a wide range of areas and are a current topic of research, both on a theoretical and experimental level. In this thesis, molecular properties of short CNTs as well as p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2592::7b1b1ea84bd9192fefb349f2a8fa2365
https://tel.archives-ouvertes.fr/tel-02479457/document