Deciphering the Reactive Pathways of Competitive Reactions inside Carbon Nanotubes

Autor: Tainah Dorina Marforio, Michele Tomasini, Andrea Bottoni, Francesco Zerbetto, Edoardo Jun Mattioli, Matteo Calvaresi

Publikováno v: Nanomaterials, Vol 13, Iss 1, p 8 (2022)

Nanoscale control of chemical reactivity, manipulation of reaction pathways, and ultimately driving the outcome of chemical reactions are quickly becoming reality. A variety of tools are concurring to establish such capability. The confinement of gue

Externí odkaz: https://doaj.org/article/17ad619d71db44779821fdf3a3140b63

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

Autor: Bernardo Ballotta, Tainah D. Marforio, Sergio Rampino, Emilio Martínez-Núñez, Vincenzo Barone, Mattia Melosso, Andrea Bottoni, Luca Dore

Publikováno v: ACS Earth and Space Chemistry. 7:1172-1180

A detailed quantum chemical investigation of a new reaction mechanism possibly leading to the formation of cyanoketene (NC–CH═C═O) in the interstellar medium (ISM) was carried out. Different reaction channels have been found by the AutoMeKin pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73e0b8e32e02aa3269f359a4b7ef7040
https://doi.org/10.1021/acsearthspacechem.3c00060

Proteins as supramolecular hosts for C60: a true solution of C60 in water

Autor: Giuseppe Falini, Nico A. J. M. Sommerdijk, Andrea Cantelli, Paul H. H. Bomans, Francesco Paolucci, Francesco Zerbetto, Matteo Di Giosia, Matteo Calvaresi, Giuseppe Guarracino, Andrea Bottoni, Paola Franchi, Heiner Friedrich, Stefania Rapino, Alice Soldà, Francesco Valle, Marco Lucarini

Publikováno v: Nanoscale, 10(21), 9908-9916. Royal Society of Chemistry
Nanoscale
info:cnr-pdr/source/autori:Di Giosia, Matteo; Bomans, Paul H. H.; Bottoni, Andrea; Cantelli, Andrea; Falini, Giuseppe; Franchi, Paola; Guarracino, Giuseppe; Friedrich, Heiner; Lucarini, Marco; Paolucci, Francesco; Rapino, Stefania; Sommerdijk, Nico A. J. M.; Solda, Alice; Valle, Francesco; Zerbetto, Francesco; Calvaresi, Matteo/titolo:Proteins as supramolecular hosts for C-60: a true solution of C-60 in water/doi:10.1039%2Fc8nr02220h/rivista:Nanoscale (Print)/anno:2018/pagina_da:9908/pagina_a:9916/intervallo_pagine:9908–9916/volume:10

open 16 si Hybrid systems have great potential for a wide range of applications in chemistry, physics and materials science. Conjugation of a biosystem to a molecular material can tune the properties of the components or give rise to new properties.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6613aba9fab9943fb837ac8549a9957a
https://doi.org/10.1039/c8nr02220h

Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels–Alder Reaction

Autor: Angela Acocella, Andrea Bottoni, Matteo Calvaresi, Francesco Zerbetto, Tainah Dorina Marforio

Publikováno v: Journal of Chemical Theory and Computation

The prototype Diels-Alder (DA) reaction between butadiene and ethene (system 1) and the DA reaction involving 1-methoxy-butadiene and cyano-ethylene (system 2) are investigated with an explicit-time-dependent Density Functional Theory approach. Bond

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5418e855be2493705c34d089504bcc7d
http://europepmc.org/articles/PMC7997368

Binding and recognition mechanisms of the human tyrosylprotein sulfotransferase isoform-2 (TPST-2) towards its natural ligands. A computational investigation

Autor: Andrea Bottoni, Matteo Calvaresi, Tainah Dorina Marforio, Edoardo Jun Mattioli

LUIGI BOLONDI FELICITATIONS VOLUME Studies in Medicine and Its History Studi medici e di storia della medicina in onore di Luigi Bolondi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______4094::d7cfaea4e734243a4edd2662c65b1635
http://hdl.handle.net/11585/806773