Virtual Vibrational Spectrometry of Stable Radicals—Necklaced Graphene Molecules

Autor: Elena F. Sheka

Publikováno v: Nanomaterials, Vol 12, Iss 4, p 597 (2022)

The article presents results of an extended virtual experiment on graphene molecules performed using the virtual vibrational spectrometer HF Spectrodyn that exploits semiempirical Hartree–Fock approximation. The molecules are composed of flat graph

Externí odkaz: https://doaj.org/article/49f39381c37f4b4aa8f8d74dfd2b3183

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VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

Autor: Lorenzo Spada, Vincenzo Barone, Daniele Licari, Cristina Puzzarini, Nicola Tasinato

Publikováno v: Journal of Chemical Theory and Computation

The Virtual Multifrequency Spectrometer (VMS) is a tool that aims at integrating a wide range of computational and experimental spectroscopic techniques with the final goal of disclosing the static and dynamic physical-chemical properties "hidden" in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fce9141d02e33fdd707c5f7fdda28b70
https://pubmed.ncbi.nlm.nih.gov/28742339

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

Autor: Barone, Vincenzo, Baiardi, Alberto, Biczysko, Malgorzata, Bloino, Julien, Cappelli, Chiara, Lipparini, Filippo

Publikováno v: PCCP. Physical chemistry chemical physics
14 (2012): 12404–12422. doi:10.1039/c2cp41006k
info:cnr-pdr/source/autori:Barone, Vincenzo; Baiardi, Alberto; Biczysko, Malgorzata; Biczysko, Malgorzata; Bloino, Julien; Bloino, Julien; Cappelli, Chiara; Cappelli, Chiara; Lipparini, Filippo/titolo:Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments/doi:10.1039%2Fc2cp41006k/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2012/pagina_da:12404/pagina_a:12422/intervallo_pagine:12404–12422/volume:14
14 (2012): 12404–12422. doi:10.1039/C2CP41006K
info:cnr-pdr/source/autori:Barone, Vincenzo; Baiardi, Alberto; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Lipparini, Filippo/titolo:Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments/doi:10.1039%2FC2CP41006K/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2012/pagina_da:12404/pagina_a:12422/intervallo_pagine:12404–12422/volume:14

Despite impressive advances of computational spectroscopy, a robust and user-friendly multi-frequency virtual spectrometer is not yet available. This contribution summarises ongoing efforts in our research group toward the implementation and validati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d85fa2b4e18114d79f47b5983c6c0e4
https://pubmed.ncbi.nlm.nih.gov/22772710